



Z.Kisiel,
"The MillimeterWave Rotational Spectrum of Chlorobenzene: Analysis of
Centrifugal Distortion and of Conditions for OblateType Bandhead
Formation",
J.Mol.Spectrosc. 144, 381388 (1990) 





ASF 
RES 


^{35}Cl ground state 
ASF 
RES 


^{37}Cl ground state 









Z.Kisiel, P.W.Fowler, A.C.Legon,
"Rotational spectrum, structure, and chlorine nuclear quadrupole tensor of the vinyl fluorideHCl dimer",
J.Chem.Phys. 93, 30543062 (1990) 





Q2S 
RES 


CH_{2}CHF...H^{35}Cl: input and results files for the Q2FIT
program. The deviations on fitted parameters are slightly higher
than in Table II of the paper due to a bug in the program, only
eliminated in 2001.

PAR 
LIN 
RES 

CH_{2}CHF...H^{35}Cl: the same fit as above in the form of input files for SPFIT and results reformatted with PIFORM. The numerical values of the fitted parameters and their uncertainties are identical.
This is a small data set so the differences between the use of the total
number of lines and of the degrees of freedom between programs become
apparent. Thus deviations of fit in the two outputs are in the ratio 1.777/1.681=sqrt(95/85)

PAR 
LIN 
RES 

CH_{2}CHF...H^{37}Cl 
PAR 
LIN 
RES 

CH_{2}CHF...D^{35}Cl 









Z.Kisiel, L.Pszczolkowski,
"The millimeterwave rotational spectrum of chloroacetonitrile",
J.Mol.Spectrosc. 158, 318327 (1993). 





ASF

RES



H_{2}^{35}ClCCN
ground
state,
Sreduction

ASF 
RES 


H_{2}^{37}ClCCN
ground
state,
Sreduction 









Z.Kisiel and L.Pszczolkowski,
"The millimeterwave rotational spectrum of 2chloroacrylonitrile",
J.Mol.Spectrosc. 166, 3240 (1994). 





ASF

RES



H_{2}ClCC^{35}ClCN
ground
state, as in Tables I and III

ASF

RES



H_{2}ClCC^{37}ClCN
ground
state, as in Tables II and III

ASF

RES



H_{2}ClCC^{35}ClCN
v_{10}=1, as in Table IV

ASF

RES



H_{2}ClCC^{35}ClCN
v_{11}=1 
ASF

RES



H_{2}ClCC^{35}ClCN
v_{11}=2 
ASF

RES



H_{2}ClCC^{35}ClCN
v_{15}=1 









Z.Kisiel and L.Pszczolkowski,
"Nuclear quadrupole coupling
in 2chloroacrylonitrile: inertial and principal quadrupole tensor
components for Cl and N",
J.Mol.Spectrosc. 184, 215220
(1997). 





PAR

LIN

RES


H_{2}ClCC^{35}ClCN
ground
state
hyperfine
structure, Fit II, Table 2. Note the perturbation enhanced precision in χ_{ab} for the nitrogen nucleus.

PAR

LIN

RES


H_{2}ClCC^{37}ClCN
ground
state
hyperfine
structure, Fit II, Table 2










Z.Kisiel, L.Pszczolkowski, G.Cazzoli,
and G.Cotti,
"The millimeterwave rotational spectrum and Coriolis
interaction in the two lowest excited vibrational states of CHClF_{2}",
J.Mol.Spectrosc. 173, 477487 (1995). 





PAR 
LIN

RES


CHF_{2}^{35}Cl
(v_{6}=1,v_{9}=1) Coriolis coupled pair in a two state
declaration containing only the MMW data



Notes:


A fit with
added FTIR data was published in I.Merke et al., J.Mol.Spectrosc.
173,
463476 (1995), but there were some misprints, which were corrected in
J.Mol.Spectrosc. 184, 150155 (1997) 









G.Klatt, G.Graner, S.Klee, G.Mellau,
Z.Kisiel, L.Pszczolkowski, J.L.Alonso, and J.C.Lopez,
"Analysis of the
highresolution FTIR and millimeterwave spectra of the v_{5}=1
state
of
CHF_{2}Cl",
J.Mol.Spectrosc. 178,
108112 (1996). 





PAR 
LIN

RES


CHF_{2}^{35}Cl
v_{5}=1 in a two state declaration
with the (fixed) ground state, using MMW and FTIR data.



Notes:


These files
may not be the final data as published but are fairly close to that
data set. 









Z.Kisiel, J.L.Alonso, S.Blanco,
G.Cazzoli, J.M.Colmont, G.Cotti, G.Graner, J.C.Lopez, I.Merke, and
L.Pszczolkowski,
"Spectroscopic constants for HCFC22 from rotational
and highresolution vibration spectra: CHF_{2}^{37}Cl
and ^{13}CHF_{2}^{35}Cl isotopomers",
J.Mol.Spectrosc. 184, 150155 (1997). 





ASF 
RES 


CHF_{2}^{37}Cl
ground
state

ASF 
RES 


^{13}CHF_{2}^{35}Cl
ground
state

PAR 
LIN 
RES 

CHF_{2}^{37}Cl
(v_{6}=1,v_{9}=1) Coriolis coupled pair in a three
state declaration
inclusive of the (fixed) ground state



Notes: 

Data set combining MMW and
FTIR measurements










Z.Kisiel and L.Pszczolkowski,
"The
highfrequency rotational spectrum of 1,1dichloroethylene",
Z.Naturforsch. 50A, 347351 (1995). 





ASF 
RES 


H_{2}CC^{35}Cl_{2} ground state 
ASF 
RES 


H_{2}CC^{37}Cl^{35}Cl ground state 









Z.Kisiel and L.Pszczolkowski,
"Assignment and analysis of the mmwave rotational spectrum of
trichloroethylene: observation of a new, extended b.Rband and
an overview of highJ, Rtype bands",
J.Mol.Spectrosc. 177, 125137 (1996). 





ASF 
RES 


ground state of the parent
isotopic species ^{35}Cl_{2}C=C^{35}ClH

ASF 
RES 


ground state of 1^{37}Cl^{c}trichloroethylene (c is relative to H)

ASF 
RES 


ground state of 1^{37}Cl^{t}trichloroethylene (t is relative to H) 
ASF 
RES 


ground state of 2^{37}Cltrichloroethylene 
ASF

RES



ground state of 1^{37}Cl^{c},1^{37}Cl^{t}trichloroethylene 
ASF

RES



ground state of 1^{37}Cl^{c},2^{37}Cltrichloroethylene (^{35}Cl is t is relative to H)

ASF

RES



ground state of 1^{37}Cl^{t},2^{37}Cltrichloroethylene (^{35}Cl is c is relative to H) 
ASF

RES



v_{12}=1
of
the
parent
isotopic
species 
ASF

RES



v_{8}=1
of
the
parent
isotopic
species 
ASF

RES



v_{9}=1
of
the
parent
isotopic
species 
ASF

RES



v_{9}=2
of
the
parent
isotopic
species 









Z.Kisiel, E.BialkowskaJaworska, and
L.Pszczolkowski,
"Nuclear quadrupole coupling in Cl_{2}C=CHCl
and Cl_{2}C=CH_{2}; "Evidence for systematic
differences in orientation between internuclear and field gradient axes
for terminal quadrupolar nuclei",
J.Chem.Phys. 109,
1026310272 (1998). 





PAR 
LIN 
RES 

Cl_{2}C=CHCl:
triple
^{35}Cl hyperfine coupling 
PAR 
LIN 
RES 

Cl_{2}C=CH_{2}: double ^{35}Cl hyperfine coupling 









Z.Kisiel, L.Pszczolkowski, W.Caminati,
and P.G.Favero,
"First assignment of the rotational spectrum of a
molecule containing two iodine nuclei: spectroscopic constants and
structure of CH_{2}I_{2}",
J.Chem.Phys. 105,
17781785
(1996). 





ASF 
RES 


CH_{2}I_{2}
ground state, fit to hyperfinefree transitions

PAR 
LIN

RES


CH_{2}I_{2}
ground state, fit to hyperfine components










Z.Kisiel, L.Pszczolkowski, L.B.Favero,
and W.Caminati,
"Rotational spectrum of CD_{2}I_{2} An isotopomer of the first molecule containing two
iodine nuclei investigated by microwave spectroscopy",
J.Mol.Spectrosc. 189, 283290 (1998). 





ASF 
RES 


CD_{2}I_{2}
ground state, fit to hyperfinefree transitions 
PAR

LIN

RES


CD_{2}I_{2}
ground state, fit to hyperfine components 









Z.Kisiel, E.BialkowskaJaworska,
L.Pszczolkowski,
"The <ICI bending satellites in the millimeterwave
rotational spectra of CH_{2}I_{2} and CD_{2}I_{2}",
J.Mol.Spectrosc. 199, 512 (2000). 





ASF

RES



CH_{2}I_{2}
ground state, Sreduction, as in Table 3 
ASF

RES



CH_{2}I_{2}
v_{4}=1 
ASF

RES



CH_{2}I_{2}
v_{4}=2 
ASF

RES



CH_{2}I_{2}
v_{4}=3 
ASF

RES



CH_{2}I_{2}
v_{4}=4 
ASF

RES



CD_{2}I_{2}
ground state, Sreduction, as in Table 4

ASF

RES



CD_{2}I_{2}
v_{4}=1 
ASF

RES



CD_{2}I_{2}
v_{4}=2 
ASF

RES



CD_{2}I_{2}
v_{4}=3 
ASF

RES



CD_{2}I_{2}
v_{4}=4 









Z.Kisiel, E.BialkowskaJaworska,
L.Pszczolkowski,
"The mmwave rotational spectrum of CBrClF_{2} (halon BCF): observation of a new Rtype band and
generalization of conditions for oblatetype band formation",
J.Mol.Spectrosc. 177, 240250 (1996). 





ASF

RES



C^{79}Br^{35}ClF_{2} ground state, Sreduction

ASF 
RES 


C^{81}Br^{35}ClF_{2} ground state, Sreduction 
ASF 
RES 


C^{79}Br^{37}ClF_{2} ground state, Sreduction 
ASF 
RES 


C^{81}Br^{37}ClF_{2} ground state, Sreduction 









Z.Kisiel, E.BialkowskaJaworska,
L.Pszczolkowski,
"The rotational spectrum of CBrClF_{2} (halon BCF); II. The lowest excited vibrational states and
nuclear quadrupole coupling tensors",
J.Mol.Spectrosc. 185, 7178 (1997). 





PAR 
LIN 
RES 

C^{79}Br^{35}ClF_{2}, (v_{9}=1,v_{5}=1)
Coriolis
coupling,
Sreduction

PAR 
LIN 
RES 

C^{81}Br^{35}ClF_{2}, (v_{9}=1,v_{5}=1)
Coriolis
coupling,
Sreduction 
PAR

LIN

RES


C^{79}Br^{35}ClF_{2}
ground state, ^{79}Br+^{35}Cl
hyperfine coupling

PAR 
LIN 
RES 

C^{81}Br^{35}ClF_{2}
ground state, ^{81}Br+^{35}Cl
hyperfine coupling 









Z.Kisiel, J.Kosarzewski, and L.Pszczolkowski,
"Nuclear
quadrupole coupling tensor of CH_{2}Cl_{2}: Comparison
of quadrupolar and structural angles in methylene halides",
Acta
Physica Polonica A 92, 507516 (1997).






PAR

LIN

RES


CH_{2}^{35}Cl_{2}
ground state hyperfine structure in supersonic expansion










Z.Kisiel and L.Pszczolkowski,
"Millimeter wave rotational spectra of the ^{37}Cl species of
1,1,1trichloroethane",
J.Mol.Spectrosc. 181, 4855
(1997). 





ASF

RES



^{35}Cl_{2}^{37}ClCCH_{3}
ground state III.r: ASFIT could fit the more conventional III.l
so that this fit differs in the signs of the offdiagonal
centrifugal distortion constants. Current ASFIT also catches some line
duplications missed in the original data set.

PAR 
LIN 
RES 

^{35}Cl_{2}^{37}ClCCH_{3}
ground state III.l: reproduced with SPFIT after automatic conversion from ASFIT data and proper treatment of blends.

ASF

RES



^{35}Cl^{37}Cl_{2}CCH_{3}
ground state, III.r

PAR 
LIN 
RES 

^{35}Cl^{37}Cl_{2}CCH_{3}
ground state, III.l 
SYM 
RES 


^{37}Cl_{3}CCH_{3}
ground state: the data and results files for this symmetric top species are for the SYMF program










L.Dore and Z.Kisiel,
"Nuclear
quadrupole coupling in 1,1,1Trichloroethane: Inertial and principal
tensors for ^{35}Cl and ^{37}Cl",
J.Mol.Spectrosc. 189, 228234 (1998). 





PAR

LIN

RES


^{35}Cl_{3}CCH_{3}
ground state hyperfine structure 
PAR

LIN

RES


^{35}Cl_{2}^{37}ClCCH_{3}
ground state hyperfine structure










Z.Kisiel, L.Pszczolkowski, G.Cazzoli, L.Dore,
"Strong Coriolis coupling between v_{5} and v_{14} states of CH_{3}CCl_{3} studied by millimeterwave spectroscopy",
J.Mol.Spectrosc. 251, 235240 (2008). 





PAR 
LIN 
RES 

Coupling between the lowest Esymmetry and Asymmetry vibrational states in an oblate molecule using a threestate declaration










Z.Kisiel, L.Pszczolkowski, P.W.Fowler, A.C.Legon,
"Rotational spectrum of N_{2}...H^{35}Cl and N_{2}...H^{37}Cl:
electric
field gradients at the nitrogen nuclei",
Chem.Phys.Lett. 276, 202299 (1997). 





PAR 
LIN 
RES 

^{14}N_{2}...H^{35}Cl:
hyperfine
structure from three quadrupolar nuclei

CAT 




PAR 
LIN 
RES 

^{14}N_{2}...H^{37}Cl

CAT 













Z.Kisiel, L.Pszczolkowski,
"Rotational spectrum ans spectroscopic constants of ^{36}Ar...H^{35}Cl and ^{40}Ar...HCl",
Chem.Phys.Lett. 291, 190196 (1998). 





PAR

LIN

RES


^{40}Ar...H^{35}Cl (it appears that in Table 2 the rms value was reported instead of σ_{fit})

PAR

LIN

RES


^{40}Ar...H^{37}Cl

PAR

LIN

RES


^{36}Ar...H^{35}Cl










Z.Kisiel, L.Pszczolkowski, J.C.Lopez,
J.L.Alonso, A.Maris, and W.Caminati,
"Investigation of the rotational
spectrum of pyrimidine from 3 to 337 GHz: Molecular structure, nuclear
quadrupole coupling, and vibrational satellites",
J.Mol.Spectrosc. 195, 332339 (1999). 





PAR

LIN 
RES 

Ground state double
nitrogen hyperfine
structure

PAR 
LIN 
RES 

Ground state, A,I.r fit using SPFIT

ASF

RES



Ground state, A,I.r fit using ASFIT.
The two fits above allow various intercomparisons on how a given problem
is declared in these two schemes. Also note the presence of the various
subtleties concerning the listed deviations, as discussed in the cribsheet.

PAR 
LIN 
RES 

Ground state, S,III.l fit 
ASF

RES



Satellite A, S,IIIr (note that this is NOT
III.l as it differs in
the sign of d_{1})

ASF 
RES 


Satellite B, S,IIIr 
ASF 
RES 


Satellite C, S,IIIr 
PAR 
LIN 
RES 

13C(2) species, ground state, S, III.l 
PAR 
LIN 
RES 

13C(4) species, ground state, S, III.l

PAR 
LIN 
RES 

13C(5) species, ground state, S, III.l

PAR 
LIN 
RES 

15N species, ground state, S, III.l










Z.Kisiel, E.BialkowskaJaworska, L.Pszczolkowski, A.Milet, C.Struniewicz, R.Moszynski, J.Sadlej,
"Structure and properties of the weakly bound cluster (H_{2}O)_{2}HCl observed by rotational spectroscopy",
J.Chem.Phys. 112, 57675776 (2000). 





PAR 
LIN 
RES 

The W state (ground state) for the parent species

PAR 
LIN 
RES 

The S state for the parent species 
PAR 
LIN 
RES 

The W state (ground state) for the ^{37}Cl species 
PAR 
LIN 
RES 

The S state for the ^{37}Cl species 









Z.Kisiel, J.Kosarzewski, B.A.Pietrewicz, L.Pszczolkowski,
"Electric dipole moments of the cyclic trimers (H_{2}O)_{2}HCl and (H_{2}O)_{2}HBr from Stark effects in their rotational spectra",
Chem.Phys.Lett. 325, 523530 (2000). 





QS 
RES 


Dipole moment determination for (H_{2}O)_{2}H^{35}Cl 
QS 
RES 


Dipole moment determination for (H_{2}O)_{2}H^{79}Br










Z.Kisiel, B.A.Pietrewicz, O.Desyatnyk, L.Pszczolkowski, I.Struniewicz, J.Sadlej,
"Structure and properties of the weakly bound cyclic trimer (H_{2}O)_{2}HBr observed by rotational spectroscopy",
J.Chem.Phys. 119, 59075917 (2003). 









Table I: 
PAR 
LIN 
RES 

W' substate of (H_{2}O)_{2}H^{79}Br 
PAR 
LIN 
RES 

W substate of (H_{2}O)_{2}H^{79}Br 
PAR 
LIN 
RES 

S' substate of (H_{2}O)_{2}H^{79}Br 
PAR 
LIN 
RES 

S substate of (H_{2}O)_{2}H^{79}Br 
PAR 
LIN 
RES 

W substate of (H_{2}O)_{2}H^{81}Br 
PAR 
LIN 
RES 

S substate of (H_{2}O)_{2}H^{81}Br 




Table II: 
PAR 
LIN 
RES 

S substate of (H_{2}^{16}OD^{16}OH)H^{79}Br 
PAR 
LIN 
RES 

S substate of (H_{2}^{16}OH^{18}OH)H^{79}Br 
PAR 
LIN 
RES 

S substate of (H_{2}^{16}OH^{18}OH)H^{81}Br 
PAR 
LIN 
RES 

S substate of (H_{2}^{18}OH^{16}OH)H^{79}Br 
PAR 
LIN 
RES 

S substate of (H_{2}^{18}OH^{16}OH)H^{81}Br 




Table III: 
PAR 
LIN 
RES 

W substate of (H_{2}^{16}OD^{16}OH)H^{79}Br 
PAR 
LIN 
RES 

W substate of (H_{2}^{16}OH^{18}OH)H^{79}Br 
PAR 
LIN 
RES 

W substate of (H_{2}^{16}OH^{18}OH)H^{81}Br 
PAR 
LIN 
RES 

W substate of (H_{2}^{18}OH^{16}OH)H^{79}Br 
PAR 
LIN 
RES 

W substate of (H_{2}^{18}OH^{16}OH)H^{81}Br 




Structure and dipole: 
STF

OUT



Fit of the leastsquares r_{0} geometry (input and output for STRFIT)

STF

OUT



Fit of the leastsquares r_{z} geometry (input and output for STRFIT)

STF 
OUT 


Fit of the leastsquares r_{m}^{(1L)} geometry (input and output for STRFIT) 
QS 
RES 


Dipole moment determination with QSTARK for the S substate of (H_{2}O)_{2}H^{79}Br 









Z.Kisiel, B.A.Pietrewicz, L.Pszczolkowski,
"The experimental electric dipole moments of the Ar_{n}HX van der Waals clusters",
Chem.Phys.Lett. 333, 381386 (2001). 









Ar_{2}...HF: 
PAR 
LIN 
RES 

Refit of the literature data with SPFIT in order to derive parameter values to be used in the dipole determination

ASF 
RES 


Refit as above but with ASFIT in an early demonstration of the equivalence of the two programs

QS 
RES 


Dipole moment determination with QSTARK 




Ar_{3}...HF: 
QS

RES



Dipole moment determination with QSTARK 




Ar_{2}...H^{35}Cl: 
PAR

LIN

RES


Refit of the literature data for parameter values to be used in the dipole determination 
QS

RES



Dipole moment determination with QSTARK 




Ar_{3}...H^{35}Cl: 
QS

RES



Dipole moment determination with QSTARK





Ar_{2}...H^{79}Br: 
PAR

LIN

RES


Derivation of parameter values to be used in the dipole determination (prior to a separate publication on Ar_{2}HBr)

QS

RES



Dipole moment determination with QSTARK 









Z.Kisiel, E.BialkowskaJaworska, O.Desyatnyk, B.A.Pietrewicz and L.Pszczolkowski,
"The GaPhase Electric Dipole Moments of the Symmetric Top Tertiary Butyl Molecules ^{ t}BuX, X= F, Cl, Br, I, CN, and NC",
J. Mol. Spectrosc. 208, 113120 (2001). 









Tertiary Butyl Fluoride: 
SYM 
RES 


Ground state refit with the SYMF program 
PAR 
LIN 
RES 

Equivalent fit to the above with SPFIT 
QS 
RES 


Dipole moment determination with QSTARK 




Tertiary Butyl Chloride: 
PAR 
LIN 
RES 

Refit of literature data for (CH_{3})_{3}C^{35}Cl

QS 
RES 


Dipole moment determination with QSTARK





Tertiary Butyl Bromide: 
QS 
RES 


Refit of the available field free data for (CH_{3})_{3}C^{79}Br to determine splitting parameters

QS 
RES 


Dipole moment determination for (CH_{3})_{3}C^{79}Br 
QS 
RES 


Refit of the available field free data for (CH_{3})_{3}C^{81}Br to determine splitting parameters 
QS 
RES 


Dipole moment determination for (CH_{3})_{3}C^{81}Br 




Tertiary Butyl Iodide: 
PAR 
LIN 
RES 

Refit of field free data to determine splitting parameters 
QS 
RES 


Dipole moment determination 




Tertiary Butyl Cyanide: 
PAR 
LIN 
RES 

Redetermination of the hyperfine splitting constant for use in the dipole determination

QS 
RES 


Dipole moment determination 




Tertiary Butyl Isocyanide: 
PAR 
LIN 
RES 

Redetermination of the hyperfine splitting constant for use in the dipole determination 
QS 
RES 


Dipole moment determination from the K=0 transitions

QS 
RES 


Dipole moment determination from the K=1 transitions (after a separate low field calibration)





Calibration of Stark electrode separation: 
QS 
RES 


Calibration with methyl cyanide

QS 
RES 


Calibration with methyl iodide










Z.Kisiel, B.A.Pietrewicz and L.Pszczolkowski,
"The observation and characterization by rotational spectroscopy of the weakly bound dimer Ar_{2}HBr",
J. Chem. Phys. 117, 82488255 (2002). 





PAR 
LIN 
RES 

The ground state of ^{40}Ar_{2}H^{79}Br 
PAR 
LIN 
RES 

The ground state of ^{40}Ar_{2}H^{81}Br 
QS 
RES 


Dipole moment determination for ^{40}Ar_{2}H^{79}Br with QSTARK (cited back to and numerically identical with the earlier paper, but here is a differently constructed QS file)










Z.Kisiel, B.A.Pietrewicz and L.Pszczolkowski,
"Rotational Spectrum of the Most Abundant Isotopomers of the Van der Waals Dimer N_{2}...HBr",
Acta
Physica Polonica A 101, 231242 (2002). 





PAR 
LIN 
RES 

^{14}N_{2}...H^{79}Br 
PAR 
LIN 
RES 

^{14}N_{2}...H^{81}Br 


Notes: 

The 3σ cutoff was used in order to derive
reliable values for the limited number of relevant spectroscopic
parameters. This resulted in rejection of a significant number of
confidently measured lines from the fits and the reason for that has not
yet been rationalised.










Z.Kisiel, O.Desyatnyk, E.BialkowskaJaworska and L.Pszczolkowski,
"The structure and electric dipole moment of camphor determined by rotational spectroscopy",
Phys. Chem. Chem. Phys. 5, 820826 (2003). 





ASF 
RES 


The ground state of the parent isotopologue (FTMW+MMW data)

ASF 
RES 


^{13}C1 isotopologue

ASF 
RES 


^{13}C2 isotopologue 
ASF 
RES 


^{13}C3 isotopologue 
ASF 
RES 


^{13}C4 isotopologue 
ASF 
RES 


^{13}C5 isotopologue 
ASF 
RES 


^{13}C6 isotopologue 
ASF 
RES 


^{13}C7 isotopologue 
ASF 
RES 


^{13}C8 isotopologue 
ASF 
RES 


^{13}C9 isotopologue 
ASF 
RES 


^{13}C10 isotopologue 
ASF 
RES 


^{18}O isotopologue 
QS 
RES 


Dipole moment determination: the data and results files for QSTARK 
KRA 
OUT 


Substitution Cartesian coordinates (input and output for KRA)

EVA 
OUT 


Substitution internals (input and output for EVAL)

STF 
OUT 


Fit of the leastsquares r_{0} geometry (input and output for STRFIT)

STF 
OUT 


Fit of the leastsquares r_{m(1)} geometry (input and output for STRFIT) 









Z.Kisiel, O.Desyatnyk, L.Pszczolkowski, S.B.Charnley, P.Ehrenfreund,
"Rotational spectra of quinoline and of isoquinoline: spectroscopic constants and electric dipole moments",
J.Mol.Spectrosc. 217, 115122 (2003). 









Quinoline: 
ASF 
RES 


Fit to hyperfine unresolved lines (MMW and reduced FTMW)

PAR 
LIN 
RES 

Fit to hyperfine resolved FTMW measurements

QS 
RES 


Dipole moment determination (data and results files for QSTARK)





Isoquinoline: 
ASF 
RES 


Fit to hyperfine unresolved lines (MMW and reduced FTMW) 
PAR 
LIN 
RES 

Fit to hyperfine resolved FTMW measurements 
QS 
RES 


Dipole moment determination (data and results files for QSTARK) 









O.Pirali, Z.Kisiel, M.Goubet, S.Gruet, M.A.MartinDrumel, A.Cuisset, F.Hindle, G.Mouret,
"Rotationalvibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a testcase species",
J.Chem.Phys 142, 104310:111 (2015). 





PAR 
LIN 
RES 

Fit I in the nomenclature of Table II = hyperfine removed frequencies only and fit of A,B,C for all states

PAR

LIN

RES


Fit II in the nomenclature of Table II = global fit
using hyperfineresolved or hyperfinefree measurements as appropriate
with fit of A,B,C for all states 
PAR 
LIN 
RES 

Fit III in the nomenclature of Table II = hyperfine removed frequencies only and fit of linear combinations of A,B,C for the two excited vibrational states

PAR

LIN

RES


Fit IV in the nomenclature of Table II = global fit
using hyperfineresolved or hyperfinefree measurements as appropriate
with it of linear combinations of A,B,C for the two excited vibrational states 


Notes:


1/ Search the results file for the string 'RMS' to jump to the block of
subset statistics, which is followed by the block of fitted parameters with
standard errors
2/ The LIN file contains lines in the order: supersonic expansion and
room temperature FTMW, MMW, synchrotron FTIR, selected additional MMW
implicated in the interstate perturbation
3/ Annotation 'maxpert' identifies the peak of an interstate resonance
4/ The LIN files for fits I and III are identical, as are the LIN files for fits II and IV.
5/ It appears that Table II, Fit II actually contains the nonhyperfine parameters from Fit I 









O.Desyatnyk, J.Kosarzewski, and Z.Kisiel,
"Observation and Properties of the van der Waals Dimer Ar...HCCCN Produced in Electrical Discharge",
Acta
Physica Polonica A 104, 415424 (2003). 





PAR

LIN

RES


Cluster generated from discharge through acrylonitrile in Ar










I.Medvedev,
M.Winnewisser, F.C.De Lucia, E.Herbst, E.Yi, L.P.Leong, R.P.A.Bettens,
E.BialkowskaJaworska, O.Desyatnyk, L.Pszczolkowski, Z.Kisiel,
"The millimeter and submillimeterwave spectrum of the transtrans conformer of diethyl ether (C_{2}H_{5}OC_{2}H_{5})",
Astrophys. J. Suppl. Series 148, 593597 (2003). 





ASF 
RES 


Fit of collected data from several laboratories, as
specified in the data files and with parameters reported in Table 2 of
the paper

QS 
RES 


Dipole moment determination with QSTARK 









I.Medvedev, M.Winnewisser, F.C.De Lucia, E.Herbst, E.BialkowskaJaworska, L.Pszczolkowski, Z.Kisiel,
"The millimeter and submillimeterwave spectrum of the transgauche conformer of diethyl ether",
J.Mol.Spectrosc. 228, 314328 (2004). 





PAR 
LIN 
RES 

Fit to collected data for the ground state of the tg
conformer: transitions with 0.1 MHz uncertainty are from the Columbus
FASSST spectrometer, those with 0.05 MHz uncertainty are from the Warsaw
PLL spectrometer.










Z.Kisiel, L.Pszczolkowski, I.R.Medvedev, M.Winnewisser, F.C.De Lucia, E.Herbst,
"Rotational spectrum of transtrans diethyl ether in the ground and three excited vibrational states",
J.Mol.Spectrosc. 233, 231243 (2005). 





ASF 
RES 


Ground state of the tt conformer with FASSST lines from a new spectrum with better frequency calibration.

PAR 
LIN 
RES 

Coriolis fit for v_{20}=1↔ v_{39}=1

ASF 
RES 


Effective fit for v_{12}=1 









Z.Kisiel, L.Pszczolkowski, G.Pietraperzia, M.Becucci, W.Caminati, R.Meyer,
"The anomeric effect in 1,3benzodioxole: additional evidence from the rotational, vibrationrotation and rovibronic spectra",
Phys. Chem. Chem. Phys. 6, 54695475 (2004). 





PAR 
LIN 
RES 

Fit of CMW and MMW pure rotation and vibrationrotation transitions, for a case with an inversion splitting of 8.6635280(4) cm^{1}.










Z.Kisiel, E.BialkowskaJaworska, L.Pszczolkowski, H.Mader,
"Ground state rotational spectrum of toluene",
J.Mol.Spectrosc. 227, 109113 (2004). 





ASF 
RES 


Data and results files for Fit II in Table 1










V.V.Ilyushin, Z.Kisiel, L.Pszczolkowski, H.Mader, J.T.Hougen,
"A new torsion–rotation fitting program for molecules with a sixfold barrier: Application to the microwave spectrum of toluene",
J.Mol.Spectrosc. 259, 2638 (2010). 





INP 
OUT 
RES 

The input, the original and the reformatted output files for the RAM36 program.










V.V.Ilyushin, E.A. Alekseev, Z.Kisiel, L.Pszczolkowski,
"HighJ rotational spectrum of toluene in m <= 3 torsional states",
J.Mol.Spectrosc. 339, 3139 (2017). 





INP 
OUT 
RES 

The input file for the RAM36 program, the original output file and the output file reformatted with VIFORM. 









Z.Kisiel, E.BialkowskaJaworska, L.Pszczolkowski,
"The millimeterwave rotational spectrum of fluorobenzene",
J.Mol.Spectrosc. 232, 4754 (2005). 





ASF 
RES 


The ground state of the parent species

ASF 
RES 


v_{11}=1

ASF 
RES 


v_{11}=2 
PAR 
LIN 
RES 

v_{18b}=1↔ v_{16a}=1 coupled fit

ASF 
RES 


v_{16b}=1 
ASF 
RES 


v_{6a}=1 
ASF 
RES 


^{13}C_{4} ground state 









L.Pszczolkowski, E.BialkowskaJaworska, Z.Kisiel,
"The millimeter wave rotational spectrum of lactic acid",
J.Mol.Spectrosc. 234, 106112 (2005). 





ASF

RES



The ground state

ASF

RES



v_{30}=1 
ASF

RES



v_{30}=2 
ASF

RES



v_{30}=3 
ASF

RES



v_{30}=4 
ASF

RES



v_{30}=5 
ASF

RES



v_{29}=1 
ASF

RES



(v_{29}=1,v_{30}=1) 
ASF

RES



v_{u}=1 
ASF

RES



(v_{u}=1,v_{30}=1) 









O.Desyatnyk, L.Pszczolkowski, S.Thorwirth, T.M.Krygowski, Z.Kisiel,
"The rotational spectra, electric dipole moments and molecular structures of anisole and benzaldehyde",
Phys.Chem.Chem.Phys. 7, 17081715 (2005); 7, 2080 (2005). 









Anisole: 
ASF

RES



The ground state of the parent species, MMW+FTMW

ASF

RES



The lowest excited vibrational state of the parent, MMW

ASF

RES



^{13}C1, FTMW

ASF

RES



^{13}C2, FTMW

ASF 
RES 


^{13}C3, FTMW 
ASF 
RES 


^{13}C4, FTMW 
ASF 
RES 


^{13}C5, FTMW 
ASF 
RES 


^{13}C6, FTMW 
ASF 
RES 


^{13}C7, FTMW 
ASF 
RES 


^{18}O, FTMW 
ASF

RES



Refit of the data subset for the ground state of the parent for use as fixed parameters in dipole determination 
QS

RES



Dipole moment determination with QSTARK 
STF

OUT



Fit of the leastsquares r_{m(1)} geometry (input and output for STRFIT)





Benzaldehyde: 
ASF

RES



The ground state of the parent species

ASF

RES



The lowest excited vibrational state of the parent

ASF

RES



^{13}C1, FTMW

ASF 
RES 


^{13}C2, FTMW 
ASF 
RES 


^{13}C3, FTMW 
ASF

RES



^{13}C4, FTMW

ASF 
RES 


^{13}C5, FTMW 
ASF 
RES 


^{13}C6, FTMW 
ASF 
RES 


^{13}C7, FTMW 
ASF 
RES 


^{18}O, FTMW 
ASF 
RES 


Refit of the FTMW subset for the ground state of the parent for use as fixed parameters in dipole determination

QS

RES



Dipole moment determination with QSTARK 
STF

OUT



Fit of the leastsquares r_{m(1)} geometry (input and output for STRFIT)










E.BialkowskaJaworska, Z.Kisiel, L.Pszczolkowski,
"Nuclear quadrupole coupling in chloroform and calibration of ab initio calculations",
J.Mol.Spectrosc. 238, 7278 (2006). 





PAR 
LIN 
RES 

The data files for the SPFIT program and the PIFORM reformatted results of fit for the ground state of CH^{35}Cl_{3}

PAR 
LIN 
RES 

The data files for the SPFIT program and the PIFORM reformatted results of fit for the ground state of CH^{37}Cl^{35}Cl_{2} 


TXT 

Comparison of the experimental and calculated values
of the chi_zz principal nuclear quadrupole tensor component for the
chlorine nucleus in chlorine containing molecules










P.R.Varadvaj, A.I.Jaman, Z.Kisiel, L.Pszczolkowski,
"Assignment and analysis of the rotational spectrum of 3chlorobenzonitrile",
J.Mol.Spectrosc. 239, 8893 (2006). 





PAR 
LIN 
RES 

The data files for the SPFIT program and the PIFORM reformatted results of the global hyperfine and hyperfinefree fit for the ground state of ^{35}Cl 3chlorobenzonitrile_{
} 
PAR 
LIN 
RES 

The data files for the SPFIT program and the PIFORM reformatted results of the global hyperfine and hyperfinefree fit for the ground state of ^{37}Cl 3chlorobenzonitrile 









O.Dorosh and Z.Kisiel,
"Electric Dipole Moments of Acetone and of Acetic Acid Measured in Supersonic Expansion",
Acta
Physica Polonica A 112, S:95104 (2007). 









Acetone: 
ASF 
RES 


Effective fit to the AA substate transitions used to derive parameter values to be fixed in the dipole moment determination

QS 
RES 


Dipole moment determination with QSTARK





Acetic acid: 
ASF 
RES 


Effective fit to the A substate transitions used to derive parameter values to be fixed in the dipole moment determination

QS 
RES 


Dipole moment determination with QSTARK



Note:


The two QS files contain notes on how the estimate of
the actual dipole moment uncertainty inclusive of that in the Stark
electrode separation










Z.Kisiel, L.Pszczolkowski, E.BialkowskaJaworska, S.B.Charnley,
"The millimeter wave rotational spectrum of pyruvic acid",
J.Mol.Spectrosc. 241, 220229 (2007). 





PAR 
LIN 
RES 

Data and results files for the ground state Asubstate fit using SPFIT

PAR 
LIN 
RES 

Data and results files for the ground state Esubstate fit using SPFIT 
XI 
XO 


Data and results files for joint fit of ground state A and Esubstate lines with XIAM

IN 
OUT 
RES


Input, output and reformatted results files for joint fit of ground state A and Esubstate lines with ERHAM 
PAR 
LIN 
RES 

Data and results files for the SPFIT fit of the Asubstate of the first excited state of the skeletal torsion (v_{24}=1)

PAR 
LIN 
RES 

Data and results files for the SPFIT fit of the Esubstate of the first excited state of the skeletal torsion (v_{24}=1) 
IN 
OUT 
RES


Input, output and reformatted results files for the
ERHAM fit of the A and Esubstates of the first excited state of
the skeletal torsion (v_{24}=1) 
PAR 
LIN 
RES 

Data and results files for the SPFIT fit of the Asubstate of the first excited state of the methyl torsion (v_{23}=1) 
PAR 
LIN 
RES 

Data and results files for the SPFIT fit of the Esubstate of the first excited state of the methyl torsion (v_{23}=1) 
IN 
OUT 
RES


Input, output and reformatted results files for the
ERHAM fit of the A and Esubstates of the first excited state of the
methyl torsion (v_{23}=1) 
IN 
OUT 
RES


Input, output and reformatted results files for the
ERHAM fit of the A and Esubstates of the second excited state of the
skeletal torsion (v_{24}=2) 
PAR 
LIN 
RES 

Data and results files for the SPFIT fit of the third excited state of the skeletal torsion (v_{24}=3) 









A.Krasnicki, L.Pszczolkowski, Z.Kisiel,
"Analysis of the rotational spectrum of pyruvonitrile up to 324 GHz",
J.Mol.Spectrosc. 260, 5765 (2010). 









Table 1: 
PAR 
LIN 
RES 

Effective fit for the Asubstate of the ground state (with hyperfine resolved and hyperfine unresolved lines)

PAR 
LIN 
RES 

Effective fit for the Esubstate of the ground state 
PAR 
LIN 
RES 

Effective fit for the Asubstate of the first excited state of the methyl torsion (v_{18}=1) 
PAR 
LIN 
RES 

Effective fit for the Esubstate of the first excited state of the methyl torsion (v_{18}=1) 
PAR 
LIN 
RES 

Effective fit for the Asubstate of the first excited state of the CCN inplane bend (v_{12}=1) 
PAR 
LIN 
RES 

Effective fit for the Esubstate of the first excited state of the CCN inplane bend (v_{12}=1) 




Table 2: 
XI 
XO 


Data and results files (intermediate iterations deleted) for joint fit of ground state A and Esubstate lines with XIAM

IN 
RES 


Data and reformatted results files for joint fit of ground state A and Esubstate lines with ERHAM 
IN 
RES 


ERHAM fit of A and Esubstates of the first excited state of the methyl torsion (v_{18}=1) 
IN 
RES 


ERHAM fit of A and Esubstates of the first excited state of the CCN inplane bend (v_{12}=1) 




Table 5: 
QS 
RES 


Dipole moment: the data and results files for QSTARK 









O.Dorosh, E.BialkowskaJaworska, Z.Kisiel, L.Pszczolkowski,
"_{New measurements and global analysis of rotational spectra of Cl,
Br, and Ibenzene: Spectroscopic constants and electric dipole moments}",
J.Mol.Spectrosc. 246, 228232 (2007). 









Bromobenzene: 
PAR 
LIN 
RES 

^{79}Br ground state: global fit of hyperfine resolved and unresolved data

ASF 
RES 


v_{30}=1: hyperfine unresolved only

ASF 
RES 


v_{24}=1: hyperfine unresolved only 
QS 
RES 


^{79}Br dipole moment: the data and results files for QSTARK

PAR 
LIN 
RES 

^{81}Br ground state: global fit of hyperfine resolved and unresolved data 
ASF 
RES 


v_{30}=1: hyperfine unresolved only 
ASF 
RES 


v_{24}=1: hyperfine unresolved only 
QS 
RES 


^{81}Br dipole moment: the data and results files for QSTARK 




Chlorobenzene:

PAR 
LIN 
RES 

^{35}Cl ground state: global fit of hyperfine resolved and unresolved data

PAR 
LIN 
RES 

^{37}Cl ground state: global fit of hyperfine resolved and unresolved data 
QS 
RES 


^{35}Cl dipole moment: the data and results files for QSTARK 




Iodobenzene: 
PAR 
LIN 
RES 

ground state: global fit of hyperfine resolved and unresolved data

ASF 
RES 


v_{30}=1: hyperfine unresolved only 
ASF 
RES 


v_{24}=1: hyperfine unresolved only 
ASF 
RES 


v_{11}=1: hyperfine unresolved only 
QS 
RES 


dipole moment: the data and results files for QSTARK 









Z.Kisiel, O.Dorosh, M.Winnewisser, M.Behnke, I.R.Medvedev,
F.C.De Lucia,
"Comprehensive analysis of the FASSST rotational spectrum of S(CN)_{2}",
J.Mol.Spectrosc. 246, 3956 (2007). 





ZIP




The paper is associated
with twelve supplementary tables, but for some reason only the first of
these tables made it into the J.Mol.Spectrosc. archive and the OSU
Supplementary archives. All of the intended tables are contained
in this ZIP archive.

ASF 
RES 


S(CN)_{2}:
ground
state 
ASF 
RES 


S(CN)_{2}:
v_{4}=1 
ASF 
RES 


S(CN)_{2}:
v_{4}=2 
PAR 
LIN 
RES 

S(CN)_{2}:
triad of interacting states (v_{8}=1),
(v_{9}=1), (v_{4}=3) 
PAR 
LIN 
RES 

S(CN)_{2}:
tetrad of interacting states (v_{8}=1,v_{4}=1), (v_{9}=1,v_{4}=1), (v_{4}=4), (v_{3}=1) 
ASF 
RES 


S(CN)_{2}:
v_{4}=5 
ASF 
RES 


S(CN)_{2}:
v_{7}=1 
ASF 
RES 


S(CN)_{2}:
(v_{7}=1, v_{4}=1) 
ASF 
RES 


^{34}S(CN)_{2}:
ground
state 
ASF 
RES 


S(^{13}CN)(CN):
ground
state 
ASF 
RES 


S(C^{15}N)(CN): ground state 









Z.Kisiel, M.Winewisser, B.P.Winnewisser, F.C.De Lucia, D.W.Tokaryk, B.E.Billinghurst,
"FarInfrared Spectrum of S(CN)_{2} Measured with Synchrotron Radiation: Global Analysis of the Available HighResolution Spectroscopic Data",
J.Phys.Chem. A 117, 1381513824 (2013). 





PAR 
LIN 
RES 

Global fit of FASSST purerotation and synchrotron vibrationrotation data for 13 vibrational states










R.A.H.Butler, D.T.Petkie, P.Helminger, F.C.De Lucia, Z.Kisiel,
"The rotational spectrum of chlorine nitrate (ClONO_{2}): the ν_{5}/ν_{6}ν_{9} polyad",
J.Mol.Spectrosc. 243, 19 (2007). 





PAR 
LIN 
RES 

The ground state of ^{35}ClONO_{2} combining hyperfine resolved and hyperfine unresolved data (the .PAR file contains parameters for A and Sreductions, while the results file is for the Sreduction) 
PAR 
LIN 
RES 

The ground state of ^{37}ClONO_{2} 
PAR 
LIN 
RES 

The ν_{5}/ν_{6}ν_{9} polyad fit for ^{35}ClONO_{2} (results file for Areduction)



RES 

The Sreduction output for the above

PAR

LIN

RES


The ν_{5}/ν_{6}ν_{9} polyad fit for ^{37}ClONO_{2} (.PAR allows reproducing both reductions, results file is for Sreduction)










R.A.H.Butler, D.T.Petkie, P.Helminger, F.C.De Lucia, E.BialkowskaJaworska, Z.Kisiel,
"The millimeterwave spectrum of chlorine nitrate (ClONO_{2}): the ν_{6} vibrational state",
J.Mol.Spectrosc. 244, 113116 (2007). 





PAR

LIN

RES


^{35}ClONO_{2}: ν_{6}

PAR 
LIN 
RES 

^{37}ClONO_{2}: ν_{6} 
PAR 
LIN 
RES 

^{35}ClONO_{2}: ν_{9} 
PAR 
LIN 
RES 

^{37}ClONO_{2}: ν_{9} 

RES 
RES 

Areduction fits for ν_{9} in ^{35}ClONO_{2} and ^{37}ClONO_{2}.
The fits above are all for the Sreduction but both types of fits can
be reproduced with the parameter sets stored in the .PAR files.










Z.Kisiel, E.BialkowskaJaworska, R.A.H.Butler, D.T.Petkie, P.Helminger, I.R.Medvedev, F.C.De Lucia,
"The rotational spectrum of chlorine nitrate (ClONO_{2}) in the four lowest nν_{9} polyads",
J.Mol.Spectrosc. 254, 7886 (2009). 





PAR

LIN

RES


^{35}ClONO_{2}: 2ν_{9}↔ ν_{7} coupled fit. The .PAR files for the polyads carry undeleted history of the progress of these fits.

PAR

LIN

RES


^{37}ClONO_{2}: 2ν_{9}↔ ν_{7} coupled fit

PAR

LIN

RES


^{35}ClONO_{2}: 3ν_{9}↔ ν_{7}ν_{9} coupled fit 
PAR

LIN

RES


^{37}ClONO_{2}: 3ν_{9}↔ ν_{7}ν_{9} coupled fit 
PAR

LIN

RES


^{35}ClONO_{2}: 4ν_{9}↔ ν_{7}2ν_{9} ↔ 2ν_{7} coupled fit 
PAR

LIN

RES


^{37}ClONO_{2}: 4ν_{9}↔ ν_{7}2ν_{9} ↔ 2ν_{7} coupled fit 
PAR

LIN

RES


^{35}ClONO_{2}: 5ν_{9}↔ ν_{7}3ν_{9} ↔ 2ν_{7}ν_{9} coupled fit 
PAR

LIN

RES


^{37}ClONO_{2}: 5ν_{9}↔ ν_{7}3ν_{9} ↔ 2ν_{7}ν_{9} coupled fit 


TXT 

Comparison of fitting the 2ν_{9} dyad in ^{35}ClONO_{2}
to similar deviation of fit with two significantly different fitting
schemes: additional criteria need to be applied to decide which fit is
more reasonable.










L.Bizzocchi, C.Degli Esposti, L.Dore, Z,Kisiel,
"Submillimetrewave spectrum, ^{14}Nhyperfine structure, and dipole moment of cyclopropyl cyanide",
J.Mol.Spectrosc. 251, 138144 (2008). 





PAR 
LIN 
RES 

Global fit for the ground state: data files for SPFIT and results reformatted with PIFORM 
QS 
RES 


Dipole moment determination: the data and results files for QSTARK 









Z.Kisiel, A.Krasnicki, L.Pszczolkowski, S.T.Shipman, L.AlvarezValtierra, B.H.Pate,
"Assignment and analysis of the rotational spectrum of bromoform enabled by broadband FTMW spectroscopy",
J.Mol.Spectrosc. 257, 177186 (2009). 





PAR 
LIN 
RES 

CH^{79}Br_{3}: the data and results files for a global SPFIT fit of chirpedpulse FTMW and MMW measurements

PAR 
LIN 
RES 

CH^{79}Br_{2}^{81}Br: the data and results files for a global fit of FTMW and MMW data 
PAR 
LIN 
RES 

CH^{79}Br^{81}Br_{2}: the data and results files for a global fit of FTMW and MMW data 
PAR 
LIN 
RES 

CH^{81}Br_{3}: the data and results files for a global fit of FTMW and MMW data 
PAR 
LIN 
RES 

CD^{79}Br_{3}: the data and results files for a SPFIT fit of chirpedpulse FTMW data 
PAR 
LIN 
RES 

CD^{79}Br_{2}^{81}Br: the data and results files for a fit of chirpedpulse FTMW data 
PAR 
LIN 
RES 

CD^{79}Br^{81}Br_{2}: the data and results files for a fit of chirpedpulse FTMW data 
PAR 
LIN 
RES 

CD^{81}Br_{3}: the data and results files for a fit of chirpedpulse FTMW data 









Z.Kisiel, L.Pszczolkowski, B.J.Drouin, C.S.Brauer, S.Yu, J.C.Pearson,
"The rotational spectrum of acrylonitrile up to 1.67 THz",
J.Mol.Spectrosc. 258, 2634 (2009). 





PAR 
LIN 
RES 

H_{2}CCHCN: effective single state Sreduction fit for the ground state (the .PAR file also contains the Areduction constants)

PAR

LIN

RES


H_{2}CCHCN: effective single state Sreduction fit for the v_{11}=1 state (the .PAR file also contains the Areduction constants)

PAR

LIN

RES


H_{2}CCHCN: coupled Areduction fit for the (ground)↔(v_{11}=1) state (the .PAR file also contains the Sreduction constants)

PAR

LIN

RES


H_{2}^{13}CCHCN: Sreduction fit for the ground state

PAR 
LIN 
RES 

H_{2}C^{13}CHCN: Sreduction fit for the ground state

PAR 
LIN 
RES 

H_{2}CCH^{13}CN: Sreduction fit for the ground state 
PAR 
LIN 
RES 

H_{2}CCHC^{15}N: Sreduction fit for the ground state 









A.Krasnicki, Z.Kisiel, B.J.Drouin, J.C.Pearson,
"Terahertz spectroscopy of isotopic acrylonitrile",
J.Mol.Struct. 1006, 2027 (2011). 





PAR 
LIN 
RES 

H_{2}^{13}CCHCN: coupled fit for the (ground state)↔(v_{11}=1) dyad of states (data files for SPFIT program and results reformatted with PIFORM)

PAR 
LIN 
RES 

H_{2}CCH^{13}CN: coupled fit for the (ground state)↔(v_{11}=1) dyad of states 
PAR 
LIN 
RES 

H_{2}CCHC^{15}N: coupled fit for the (ground state)↔(v_{11}=1) dyad of states 
PAR 
LIN 
RES 

H_{2}CCDCN: coupled fit for the (ground state)↔(v_{11}=1) dyad of states 
PAR 
LIN 
RES 

H_{2}^{13}C^{13}CHCN ground state

PAR 
LIN 
RES 

H_{2}^{13}CCH^{13}CN ground state 
PAR 
LIN 
RES 

H_{2}C^{13}CH^{13}CN ground state 
PAR 
LIN 
RES 

H_{2}^{13}CCHC^{15}N ground state 
PAR 
LIN 
RES 

H_{2}C^{13}CHC^{15}N ground state 
PAR 
LIN 
RES 

H_{2}CCH^{13}C^{15}N ground state 

STF 
OUT 

The data and results for determination of the complete r_{e}^{SE} geometry of acrylonitrile with the STRFIT program 

STF 
OUT 

r_{0} geometry (the input for the r_{m} fits reused by means of the various exclusion features)


STF 
OUT 

r_{m}^{(1)} geometry


STF 
OUT 

r_{m}^{(1L)} partial geometry (not recommended, just exploratory)










A.Krasnicki, Z.Kisiel,
"Electric dipole moments of acrylonitrile and of propionitrile measured in supersonic expansion",
J.Mol.Spectrosc. 270, 8387 (2011). 





PAR 
LIN 
RES 

Acrylonitrile: global fit of hyperfine resolved and
hyperfine unresolved measurements for fixing the rotational parameters
in the dipole moment fit (data files for SPFIT and results reformatted with PIFORM )

QS 
RES 


Acrylonitrile: dipole moment determination (the data and results files for QSTARK) 
PAR 
LIN 
RES 

Propionitrile: global fit encompassing new supersonic
expansion measurements for fixing the rotational parameters in the
dipole moment fit

QS 
RES 


Propionitrile: dipole moment determination 









Z.Kisiel, L.Pszczolkowski, B.J.Drouin, C.S.Brauer, S.Yu, J.C.Pearson, I.R.Medvedev, S.Fortman, C.Neese,
"Broadband rotational spectroscopy of acrylonitrile: Vibrational energies from perturbations",
J.Mol.Spectrosc. 280, 134144 (2012). 





PAR 
LIN 
RES 

H_{2}CCHCN: coupled fit of the (ground state)↔(v_{11}=1)↔(v_{15}=1)↔(v_{11}=2) tetrad of states










A.Lopez, B.Tercero, Z.Kisiel, A.M.
Daly, C. Bermudez, H. Calcutt, N. Marcelino, S. Viti, B.J. Drouin, I.R.
Medvedev, C. F. Neese, L. Pszczołkowski, J. L. Alonso, J. Cernicharo,
"Laboratory characterization and astrophysical detection of
vibrationally excited states of vinyl cyanide in OrionKL",
Astronomy & Astrophysics 572, A44 (2014).






PAR 
LIN 
RES 

H_{2}CCHCN: coupled fit for the (v_{10}=1)↔(v_{11}=1,v_{15}=1) dyad of states

PAR 
LIN 
RES 

coupled fit for the (v_{15}=2)↔(v_{14}=1)↔(v_{11}=3) triad of states

PAR 
LIN 
RES 

coupled fit for the (v_{10}=1,v_{11}=1)↔(v_{11}=2,v_{15}=1) dyad of states

PAR 
LIN 
RES 

single state effective fit for the v_{9}=1 state

PAR 
LIN 
RES 

single state effective fit for the v_{11}=4 state










Z.Kisiel, M.A.MartinDrumel, O.Pirali,
"Lowest vibrational states of acrylonitrile from microwave and synchrotron radiation spectra",
J.Mol.Spectrosc. 315, 8391 (2015). 





PAR 
LIN 
RES 

Global fit subsuming all previous microwave data sets, which are complemented by synchrotron FTIR data.



Notes:


1/ The SPFIT vibrational indices are: 0 = gs, 1=v11, 2=v15, 3=2v11, 4=v10, 5=v11v15, 6=2v15, 7=v14, 8=3v11, 9=v10v11, 10=2v11v15
2/ Search the results file for the string 'RMS' to jump to the block of
subset statistics, which is followed by the block of fitted parameters with
standard errors
3/ The data blocks in the 33431 transition LIN and in the results file can be located by searching for the strings:
'gs' or 'nvm' as used in fig.1 to find blocks of data for a given vibrational state
'FIR:' to find infrared data
'fundamental', 'hot' or 'overtone' to find a given type of infrared band
4/ The fit begins to show a rollover at K=50, and this value has been used as the upper limit on K
5/ There are 487 confidently assigned lines rejected from the fit at the
cutoff criterion of 10σ indicating that there are interactions not yet
accounted for by the model










Z.Kisiel, A.Krasnicki,
"The millimetrewave rotational spectrum of phenylacetylene",
J.Mol.Spectrosc. 262, 8288 (2010). 





ASF 
RES 


Data and results files for the ground state fitted with Watson's Areduced asymmetric rotor Hamiltonian by using the ASFIT program.

ASF 
RES 


Data and results files for the ground state fitted with Watson's Sreduced asymmetric rotor Hamiltonian by using the ASFIT program. 
PAR 
LIN 
RES 

The data and results fills for the preferred solution I of the Areduced coupled fit of the (v_{24}=1)↔(v_{36}=1) dyad of the two lowest excited vibrational states performed with the SPFIT program. The sum and difference linear combinations of the A rotational constants are fitted in order to reduce intercorrelations.



RES 

The PIFORM reformatted results file for the alternative solution II. The .PAR file contains the input for this solution underneath the one for solution I.

PAR 
LIN 
RES 

The data and results fills for the preferred solution I of the Sreduced coupled fit of the (v_{24}=1)↔(v_{36}=1) dyad of the two lowest excited vibrational states performed with the SPFIT program. 


RES 

The PIFORM reformatted results file for the alternative solution II. 









Z.Kisiel, O.Dorosh, A.Maeda, I.R.Medvedev, F.C.De Lucia, E.Herbst, B.J.Drouin, J.C.Pearson, S.T.Shipman,
"Determination of precise relative energies of conformers of npropanol by rotational spectroscopy",
Phys.Chem.Chem.Phys. 12, 83298339 (2010). 





PAR

LIN

RES


The data files for the SPFIT program and the PIFORM reformatted results file for the coupled fit of the Gt↔Gg↔Gg' conformers of npropanol.

PAR

LIN

RES


The data and results files for the excited vibrational state in the Gt conformer.

QS

RES



Dipole moment determination for the Gt conformer with QSTARK










C.T.Dewberry, Z.Kisiel, S.A.Cooke,
"The pure rotational spectrum of Difluoroiodomethane, CHF_{2}I",
J.Mol.Spectrosc. 261, 8286 (2010). 





PAR 
LIN 
RES 

The data files for the SPFIT program and the PIFORM
reformatted results file for the joint fit of supersonic expansion,
chirpedpulse FTMW data and roomtemperature MMW data (all hyperfine
resolved)










A.Krasnicki, Z.Kisiel, W.Jabs, B.P.Winnewisser, M.Winnewisser,
"Analysis of the mm and submmwave rotational spectra of isotopic cyanamide: New isotopologues and molecular geometry",
J.Mol.Spectrosc. 267, 144149 (2011). 





PAR 
LIN 
RES 

D_{2}N^{13}CN: coupled fit of 0^{+} and 0^{} transitions

PAR 
LIN 
RES 

D_{2}^{15}NCN: coupled fit of 0^{+} and 0^{} transitions 
PAR 
LIN 
RES 

D_{2}NC^{15}N: coupled fit of 0^{+} and 0^{} transitions 
PAR 
LIN 
RES 

HDN^{13}CN: coupled fit of 0^{+} and 0^{} transitions 
PAR 
LIN 
RES 

HD^{15}NCN: coupled fit of 0^{+} and 0^{} transitions 
PAR 
LIN 
RES 

HDNC^{15}N: coupled fit of 0^{+} and 0^{} transitions 
PAR 
LIN 
RES 

H_{2}N^{13}CN: coupled fit of 0^{+} and 0^{} transitions 
PAR 
LIN 
RES 

H_{2}^{15}NCN: coupled fit of 0^{+} and 0^{} transitions 
PAR 
LIN 
RES 

H_{2}NC^{15}N: coupled fit of 0^{+} and 0^{} transitions 
PAR 
LIN 
RES 

H_{2}^{15}NC^{15}N: coupled fit of 0^{+} and 0^{} transitions 

STF 
OUT 

The data and results for determination of the complete r_{e}^{SE} geometry of cyanamide with the STRFIT program










Z.Kisiel, A.Krasnicki, W.Jabs, E.Herbst, B.P.Winnewisser, M.Winnewisser,
"Rotation and RotationVibration Spectroscopy of the 0^{+}0^{} Inversion Doublet in Deuterated Cyanamide",
J.Phys.Chem. A 117, 98899898 (2013).






PAR 
LIN 
RES 

D_{2}NCN: Fit to microwave and infrared data truncated at K_{a}=15 
CAT 
INT

INP


D_{2}NCN: Room temperature linelist limited to J=80 and K_{a}=15 and the files necessary for its generation (before use rename the batch input file for the filtering program CATFIL to just catfil.inp)






PAR 
LIN 
RES 

HDNCN: Fit to microwave and infrared data truncated at K_{a}=10 
CAT 
INT

INP


HDNCN: Room temperature linelist limited to J=50 and K_{a}=10 and the files necessary for its generation (before use rename the batch input file for the filtering program CATFIL to just catfil.inp) 





PAR 
LIN 
RES 

H_{2}NCN: Fit to microwave and infrared data truncated at K_{a}=6

CAT 
INT

INP


H_{2}NCN: Room temperature linelist limited to J=70 and K_{a}=6 and the files necessary for its generation (before use rename the batch input file for the filtering program CATFIL to just catfil.inp) 









Z.Kisiel, A.Lesarri, J.L.Neil, M.T.Muckle, B.H.Pate,
"Structure and properties of the (HCl)_{2}H_{2}O cluster observed by chirpedpulse Fourier transform microwave spectroscopy",
Phys. Chem. Chem. Phys. 13, 1391213919 (2011). 





PAR 
LIN 
RES 

The data files for the SPFIT program and the PIFORM reformatted results of fit for the S state of the parent isotopic species of (HCl)_{2}H_{2}O.

PAR 
LIN 
RES 

The data files and the results of fit for the S state of the ^{37}Cl1 species of (HCl)_{2}H_{2}O.

PAR 
LIN 
RES 

The data files and the results of fit for the S state of the ^{37}Cl2 species of (HCl)_{2}H_{2}O. 
PAR 
LIN 
RES 

The data files and the results of fit for the S state of the ^{37}Cl1^{37}Cl2 species of (HCl)_{2}H_{2}O. 
PAR 
LIN 
RES 

The data files and the results of fit for the S state of the ^{18}O species of (HCl)_{2}H_{2}O.
NOTE how the .PAR file is used as a notebook recording the progress of the analysis.

PAR 
LIN 
RES 

The data files and the results of fit for the HDO species of (HCl)_{2}H_{2}O 
PAR 
LIN 
RES 

The data files and the results of fit for the W state of the parent isotopic species of (HCl)_{2}H_{2}O 









E.BialkowskaJaworska, L.Pszczolkowski, Z.Kisiel,
"Comprehensive analysis of the rotational spectrum of 2,2dichloropropane",
J.Mol.Spectrosc. 308309, 2027 (2015). 





PAR 
LIN 
RES 

(CH_{3})_{2}C^{35}Cl_{2} ground state: data files for SPFIT and PIFORM reformatted results 
PAR 
LIN 
RES 

(CH_{3})_{2}C^{37}Cl^{35}Cl ground state 
PAR 
LIN 
RES 

(CH_{3})_{2}C^{37}Cl_{2} ground state 
ASF 
RES 


^{13}CH_{3}^{12}CH_{3}C^{35}Cl_{2} ground state: data and results files from ASFIT 
PAR

LIN

RES


(CH_{3})_{2}C^{35}Cl_{2} lower dyad: coupled fit of (v_{9}=1)↔(v_{14}=1) 
PAR

LIN

RES


(CH_{3})_{2}C^{37}Cl^{35}Cl lower dyad: coupled fit of (v_{9}=1)↔(v_{14}=1) 
PAR

LIN

RES


(CH_{3})_{2}C^{35}Cl_{2} upper dyad: coupled fit of (v_{13}=1)↔(v_{27}=1) 
PAR

LIN

RES


(CH_{3})_{2}C^{37}Cl^{35}Cl upper dyad: coupled fit of (v_{13}=1)↔(v_{27}=1) 
PAR

LIN

RES


(CH_{3})_{2}C^{35}Cl_{2} triad: coupled fit of (v_{26}=1)↔(v_{8}=1)↔(v_{21}=1) 
PAR

LIN

RES


(CH_{3})_{2}C^{37}Cl^{35}Cl triad: coupled fit of (v_{26}=1)↔(v_{8}=1)↔(v_{21}=1) 
PAR

LIN

RES


(CH_{3})_{2}C^{35}Cl_{2} ground state: fit of hyperfine resolved measurements

PAR

LIN

RES


(CH_{3})_{2}C^{37}Cl^{35}Cl ground state: it of hyperfine resolved measurements 


QDG


TheQDIAG.INP file for the QDIAG
program for converting hyperfine tensor from principal inertial to
principal quadrupole axis. Various alternative inputs and results
are included below the active part of the input.

STF 
OUT 


Fit of the leastsquares r_{e}^{SE} geometry (input and output for STRFIT)










Z.Kisiel, L.Pszczolkowski, E.BialkowskaJaworska, S.B.Charnley,
"Millimetre wave rotational spectrum of glycolic acid",
J.Mol.Spectrosc. 321, 1322 (2016). 





PAR 
LIN 
RES 

SSC conformer, ground state: data files for SPFIT and results reformatted with PIFORM

PAR 
LIN 
RES 

SSC conformer, v_{21}=1

PAR 
LIN 
RES 

SSC conformer, v_{21}=2 
PAR 
LIN 
RES 

SSC conformer, lower triad: coupled fit of (v_{14}=1)↔(v_{20}=1)↔(v_{21}=3) 
PAR 
LIN 
RES 

SSC conformer, upper triad: coupled fit of (v_{14}=1,v_{21}=1)↔(v_{20}=1,v_{21}=1)↔(v_{21}=4) 
PAR 
LIN 
RES 

AAT conformer, ground state










I.Uriarte, Z.Kisiel, E.BialkowskaJaworska, L.Pszczolkowski, P.Ecija, F.J.Basterretxea, E.J.Cocinero,
"Comprehensive rotational spectroscopy of the newly identified atmospheric ozone depleter CF_{3}CH_{2}Cl",
J.Mol.Spectrosc. 321, 1322 (2016). 





PAR 
LIN 
RES 

CF_{3}CH_{2}^{35}Cl ground state: global fit of hyperfine resolved and hyperfine unresolved measurements (data files for SPFIT and results reformatted with PIFORM) 
PAR

LIN

RES


CF_{3}CH_{2}^{37}Cl ground state: global fit 
PAR

LIN

RES


CF_{3}CH_{2}^{35}Cl, v_{18}=1

PAR 
LIN 
RES 

CF_{3}CH_{2}^{35}Cl, v_{18}=2 
PAR 
LIN 
RES 

CF_{3}CH_{2}^{35}Cl, v_{11}=1 
PAR 
LIN 
RES 

CF_{3}CH_{2}^{37}Cl, v_{18}=1 
PAR 
LIN 
RES 

^{13}C1^{35}Cl isotopic species, g.s.

PAR 
LIN 
RES 

^{13}C2^{35}Cl isotopic species, g.s. 
PAR 
LIN 
RES 

^{13}C1^{37}Cl isotopic species, g.s. 
PAR 
LIN 
RES 

^{13}C2^{37}Cl isotopic species, g.s. 
STF 
OUT 


Fit of the leastsquares r_{eSE} geometry (input and output for STRFIT)










O.Dorosh, E.BialkowskaJaworska, Z.Kisiel, L.Pszczolkowski, M.Kanska, T.M.Krygowski, H.Mader,
"The complete molecular geometry and electric dipole moment of salicyl aldehyde from rotational spectroscopy",
J.Mol.Spectrosc. 335, 312 (2017). 





ASF

RES



Parent isotopic species, ground state (data and results files for ASFIT)

ASF

RES



Parent, v_{39}=1

ASF

RES



Parent, v_{38}=1

ASF

RES



Parent, v_{27}=1

ASF

RES



Parent, v_{39}=2

ASF

RES



Parent, v_{37}=1

ASF

RES



^{13}C1 (isotopic species with single carbon substitution)

ASF

RES



^{13}C2 
ASF

RES



^{13}C3 
ASF

RES



^{13}C4 
ASF

RES



^{13}C5 
ASF

RES



^{13}C6 
ASF

RES



^{13}C7 
ASF

RES



^{18}O1 (isotopic species with single oxygen substitution)

ASF

RES



^{18}O2

PAR

LIN

RES


D1 singly deuterium substituted isotopic species (D1 =
OD, this species has resolved deuterium hyperfine structure on
some lines so that the fit was made with SPFIT)

ASF

RES



D3

ASF

RES



D4

ASF

RES



D5

ASF

RES



D6

ASF

RES



D7

ASF

RES



D3,D5 (isotopic species with multiple deuterium substitution)

ASF

RES



D1,D3

ASF

RES



D1,D5

ASF

RES



D1,D7

ASF

RES



D4,D6

ASF

RES



D1,D3,D5

ASF

RES



D3,D4,D5,D6

ASF

RES



D1,D3,D4,D5,D6

ASF

RES



D7,^{13}C1 (isotopic species with mixed isotopic substitution)

ASF

RES



D7,^{13}C2

KRA 
OUT 


Substitution Cartesian coordinates (input and output for KRA) 
EVA 
OUT 


Substitution bonds and angles (input and output for EVAL) 
STF

OUT

TXT


Fit of the leastsquares r_{eSE} geometry (input and output for STRFIT). The sample data input file is for a fit to only the B and C rotational constants.
Fits to three different pairs of rotational constants were averaged in
order to reduce the uncertainty arising from incompletely cancelled
inertia defect. Several different connectivity declarations were
also used in order to derive all desired structural parameters.
The details are in the TXT file.

QS

RES



Dipole moment determination with QSTARK















Z.Kisiel, J.Kosarzewski,
"Identification of Trace 2Chloropropene with a New Chirped Pulse Microwave Spectrometer",
Acta.Physica Polonica A 131, 311317 (2017).






PAR 
LIN 
RES 

The global fit of chirped pulse FTMW, waveguide FTMW, and MMW data

NOTE 



Notes on the fit










M.A.Zdanovskaia, B.J.Esselman, H.S.Lau, D.M.Bates, R.C.Woods, R.J.McMahon, Z.Kisiel,
"The 103–360 GHz rotational spectrum of benzonitrile, the first interstellar benzene derivative detected by radioastronomy",
J.Mol.Spectrosc. 351, 3948 (2018). 





PAR 
LIN 
RES 

The global fit of hyperfine resolved (v=0) and
hyperfine unresolved (v=1) data. Spin weights from two pairs of
symmetry equivalent hydrogens are accounted for (data files for SPFIT and results reformatted with PIFORM)

PAR 
LIN 
RES 

Coupled fit of the (v_{22}=1)↔(v_{33}=1) dyad of the two lowest excited vibrational states. The SPFIT vibrational labels are 0 = g.s., 1 = (v_{22}=1), 2 = (v_{33}=1), but the g.s. parameters are fixed. The A rotational constants for the two excited states are fitted as linear combinations in order to reduce intercorrelations.

PAR 
LIN 
RES 

Coupled fit as above, except for the standard way of fitting the excited state A rotational constants. The .LIN file is actually identical with that in the previous fit but is duplicated for completeness.

PAR 
LIN 
RES 

Fit of the hyperfine unresolved frequencies for the g.s. and the (v_{22}=1)↔(v_{33}=1)
dyad. The ground state parameters are somewhat less precise than
with the global ground state fit due to not using supersonic expansion
data, but allows generation of line lists inclusive of uncertainties. 
VAR 
INT 
CAT 

The files necessary for line list generation, and the .CAT line list for 300K and up to 450GHz, comprising transitions for the g.s. and the two lowest excited vibrational states.
The .VAR file contains nuclear spin statistical weights for all three states so that the partition function value in the .INT file is consistent with CASE 2 discussed in the cribsheet hints for SPCAT.
NOTE that due to a peculiarity of our web server the .VAR extension cannot be used so that it was changed to .VARM for transmission. Just remove the last letter for use.










Z.Kisiel, L.Pszczolkowski, E.BialkowskaJaworska, M.Jaworski, I.Uriarte, F.J.Basterretxea, E.J.Cocinero,
"Rotational spectroscopy update for the newly identified atmospheric ozone depleter CF_{3}CCl_{3}",
J.Mol.Spectrosc. 352, 19 (2018). 





PAR 
LIN 
RES 

CF_{3}C^{35}Cl_{3}, ground state: symmetric top global fit of hyperfine resolved supersonicexpansion FTMW, and hyperfine uresolved MMW data (input files for SPFIT and results reformatted with PIFORM).
Statistics for fitting the various data subsets are obtained by assigning a different v identifier to each subset.

PAR 
LIN 
RES 

CF_{3}C^{37}Cl^{35}Cl_{2}, ground state: asymmetric top global fit (but with symmetric quantisation) of FTMW+MMW data

PAR 
LIN 
RES 

CF_{3}C^{37}Cl_{2}^{35}Cl, ground state: fit to FTMW data

PAR 
LIN 
RES 

CF_{3}C^{37}Cl_{3}, symmetric top, ground state: fit to FTMW data 
ASF 
RES 


CF_{3}C^{37}Cl^{35}Cl_{2}, v_{18}=1: fit to MMW data (data and results files for ASFIT)

KRA

OUT

EVA


Evaluation of ClCl distance from ^{37}Cl substitution in CF_{3}C^{35}Cl_{3} using KRA and EVAL (KRA input and output, while EVAL output is pasted below its input)

KRA 
OUT 
EVA 

Evaluation of ClCl distance from ^{35}Cl substitution in CF_{3}C^{37}Cl_{3} 
STF 
OUT 


Fit of the leastsquares r_{0} geometry (input and output for STRFIT) 
STF

OUT



Fit of the leastsquares r_{e}^{SE} geometry
