Data files for selected investigations carried out at the IFPAN laboratory
(either completely or with our participation)

Quick access:

1993
chloroacetonitrile, H2ClCCN
1994 1997
2-chloroacrylonitrile, H2C=CClCN
1995 1996 1997 chlorodifluoromethane, freon HCFC-22, CHF2Cl
1995 1998
1,1-dichloroethylene, H2C=CCl2
1996 1998
trichloroethylene, Cl2C=CHCl
1996 1998 2000 diiodomethane, methylene iodide, CH2I2
1996 1997
chlorobromodifluoromethane, halon BCF, CBrClF2
1997
dichloromethane, methylene chloride, CH2Cl2
1997 1998 2008
1,1,1-trichloroethane, Cl3CCH3
1997 N2...HCl
1999
Pyrimidine
2000 (H2O)2HCl
2004 2010 2017 Toluene
2007
Pyruvic acid
2007 2013 sulfur dicyanide: S(CN)2
2009 2011 2012 2014 vinyl cyanide, acrylonitrile, H2CCHCN
2011 2013 cyanamide, H2NCN
2017 2-chloropropene, CH3CCl=CH2



This repository is being created ( February 2011)  in order to make accessible the primary data files for selected past investigations from this laboratory. There are several reasons for this:
  • The work may have been carried out prior to the advent of electronic deposition so that the primary data is not available to the community, while it is being requested from the authors
  • The data may have been deposited electronically but only in some abbreviated form that is not directly usable
  • A varied collection like this should provide worked examples/test data for a broad range of problems
The entries are roughly in the order of publication date and, when necessary, the data files have been updated to the current format for their fitting programs.


Abbreviations:




PAR
 = 
parameters file for SPFIT
LIN
 = 
lines file for SPFIT
ASF
 = 
data file for ASFIT (this can be converted to .LIN and .PAR files for SPFIT  by using an export feature built into ASFIT)
RES
 = 
1/ results file as written by ASFIT
2/ reformatted version of the .FIT file from SPFIT with reformatting carried out with PIFORM
3/ reformatted output from ERHAM
4/ reformatted version of the output from RAM36 program, with reformatting carried out by VIFORM.
CAT =
predictions file from SPCAT
XI
=
input file for XIAM
XO
=
output file from XIAM
NOTE
= additional notes (TXT file)







Z.Kisiel, L.Pszczolkowski,

"The millimeter-wave rotational spectrum of chloroacetonitrile",

J.Mol.Spectrosc
. 158, 318-327 (1993)





ASF
RES


H235ClCCN ground state, S-reduction
ASF RES

H237ClCCN ground state, S-reduction











Z.Kisiel and L.Pszczolkowski,

"The millimeter-wave rotational spectrum of 2-chloroacrylonitrile",

J.Mol.Spectrosc. 166, 32-40 (1994)





ASF RES

H2ClCC35ClCN ground state, as in Tables I and III
ASF RES

H2ClCC37ClCN ground state, as in Tables II and III
ASF RES

H2ClCC35ClCN v10=1, as in Table IV
ASF RES

H2ClCC35ClCN v11=1
ASF RES

H2ClCC35ClCN v11=2
ASF RES

H2ClCC35ClCN v15=1












Z.Kisiel and L.Pszczolkowski,

"Nuclear quadrupole coupling in 2-chloroacrylonitrile: inertial and principal quadrupole tensor components for Cl and N",

J.Mol.Spectrosc. 184, 215-220 (1997)





PAR LIN RES
H2ClCC35ClCN ground state hyperfine structure, Fit II, Table 2.  Note the perturbation enhanced precision in χab for the nitrogen nucleus.
PAR LIN RES
H2ClCC37ClCN ground state hyperfine structure, Fit II, Table 2












Z.Kisiel, L.Pszczolkowski, G.Cazzoli, and G.Cotti,

"The millimeter-wave rotational spectrum and Coriolis interaction in the two lowest excited vibrational states of CHClF2",

J.Mol.Spectrosc
. 173, 477-487 (1995)





PAR LIN
RES

CHF235Cl (v6=1,v9=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, 463-476 (1995), but there were some misprints, which were corrected in J.Mol.Spectrosc. 184, 150-155 (1997)











G.Klatt, G.Graner, S.Klee, G.Mellau, Z.Kisiel, L.Pszczolkowski, J.L.Alonso, and J.C.Lopez,

"Analysis of the high-resolution FT-IR and millimeter-wave spectra of the v5=1 state of CHF2Cl",

J.Mol.Spectrosc
. 178, 108-112 (1996)





PAR LIN
RES

CHF235Cl v5=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 HCFC-22 from rotational and high-resolution vibration spectra: CHF237Cl and 13CHF235Cl isotopomers",

J.Mol.Spectrosc
. 184, 150-155 (1997)





ASF RES
  
CHF237Cl ground state
ASF RES

13CHF235Cl ground state
PAR LIN RES 
CHF237Cl (v6=1,v9=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 high-frequency rotational spectrum of 1,1-dichloroethylene",

Z.Naturforsch
. 50A, 347-351 (1995)





ASF RES

H2CC35Cl2 ground state
ASF RES

H2CC37Cl35Cl ground state












Z.Kisiel and L.Pszczolkowski,

"Assignment and analysis of the mm-wave rotational spectrum of trichloroethylene: observation of a new, extended b.R-band and an overview of high-J, R-type bands",

J.Mol.Spectrosc. 177, 125-137 (1996)





ASF RES

ground state of the parent isotopic species 35Cl2C=C35ClH
ASF RES

ground state of 1-37Clc-trichloroethylene (c is relative to H)
ASF RES

ground state of 1-37Clt-trichloroethylene (t is relative to H)
ASF RES

ground state of 2-37Cl-trichloroethylene




ground state of 1-37Clc,1-37Clt-trichloroethylene




ground state of 1-37Clc,2-37Cl-trichloroethylene




ground state of 1-37Clt,2-37Cl-trichloroethylene




v12=1 of the parent isotopic species




v8=1 of the parent isotopic species




v9=1 of the parent isotopic species




v9=2 of the parent isotopic species












Z.Kisiel, E.Bialkowska-Jaworska, and L.Pszczolkowski,

"Nuclear quadrupole coupling in Cl2C=CHCl and Cl2C=CH2; "Evidence for systematic differences in orientation between internuclear and field gradient axes for terminal quadrupolar nuclei",

J.Chem.Phys
. 109, 10263-10272 (1998)





PAR LIN RES
Cl2C=CHCl: triple 35Cl hyperfine coupling
PAR LIN RES
Cl2C=CH2: double 35Cl 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 CH2I2",

J.Chem.Phys
. 105, 1778-1785 (1996)





ASF RES

CH2I2 ground state, fit to hyperfine-free transitions
PAR LIN
RES

CH2I2 ground state, fit to hyperfine components











Z.Kisiel, L.Pszczolkowski, L.B.Favero, and W.Caminati,

"Rotational spectrum of
CD2I2 An isotopomer of the first molecule containing two iodine nuclei investigated by microwave spectroscopy",

J.Mol.Spectrosc. 189, 283-290 (1998)





ASF RES

CD2I2 ground state, fit to hyperfine-free transitions
PAR
LIN
RES

CD2I2 ground state, fit to hyperfine components











Z.Kisiel, E.Bialkowska-Jaworska, L.Pszczolkowski,

"The <ICI bending satellites in the millimeter-wave rotational spectra of CH2I2 and CD2I2",

J.Mol.Spectrosc
. 199, 5-12 (2000)





ASF RES

CH2I2 ground state, S-reduction, as in Table 3
ASF RES

CH2I2 v4=1




CH2I2 v4=2




CH2I2 v4=3




CH2I2 v4=4
ASF RES

CD2I2 ground state, S-reduction, as in Table 4
ASF RES

CD2I2 v4=1




CD2I2 v4=2




CD2I2 v4=3




CD2I2 v4=4












Z.Kisiel, E.Bialkowska-Jaworska, L.Pszczolkowski,

"The mm-wave rotational spectrum of CBrClF
2 (halon BCF): observation of a new R-type band and generalization of conditions for oblate-type band formation",

J.Mol.Spectrosc
. 177, 240-250 (1996)





ASF
RES


C79Br35ClF2 ground state, S-reduction
ASF RES

C81Br35ClF2 ground state, S-reduction
ASF RES

C79Br37ClF2 ground state, S-reduction
ASF RES

C81Br37ClF2 ground state, S-reduction












Z.Kisiel, E.Bialkowska-Jaworska, 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, 71-78 (1997)





PAR LIN RES
C79Br35ClF2, (v9=1,v5=1) Coriolis coupling, S-reduction
PAR LIN RES
C81Br35ClF2, (v9=1,v5=1) Coriolis coupling, S-reduction
PAR
LIN
RES

C79Br35ClF2 ground state, 79Br+35Cl hyperfine coupling
PAR LIN RES
C81Br35ClF2 ground state, 81Br+35Cl hyperfine coupling












Z.Kisiel, J.Kosarzewski, and L.Pszczolkowski,

"Nuclear quadrupole coupling tensor of CH2Cl2: Comparison of quadrupolar and structural angles in methylene halides",

Acta Physica Polonica A
. 92, 507-516 (1997)
Reprint





PAR
LIN
RES

CH235Cl2 ground state hyperfine structure in supersonic expansion












Z.Kisiel and L.Pszczolkowski,

"Millimeter wave rotational spectra of the
37Cl species of 1,1,1-trichloroethane",

J.Mol.Spectrosc
. 181, 48-55 (1997)





ASF RES

35Cl237ClCCH3 ground state III.r: ASFIT could fit the more conventional III.l so that this fit differs in the signs of  the off-diagonal centrifugal distortion constants. Current ASFIT also catches some line duplications missed in the original data set.
PAR LIN RES
35Cl237ClCCH3 ground state III.l: reproduced with SPFIT after automatic conversion from ASFIT data and proper treatment of blends.
ASF RES

35Cl37Cl2CCH3 ground state, III.r
PAR LIN RES
35Cl37Cl2CCH3 ground state, III.l
SYM RES

37Cl3CCH3 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 1,1,1-Trichloroethane: Inertial and principal tensors for
35Cl and 37Cl",

J.Mol.Spectrosc. 189, 228-234 (1998)





PAR LIN RES
35Cl3CCH3 ground state hyperfine structure
PAR LIN RES
35Cl237ClCCH3 ground state hyperfine structure










Z.Kisiel, L.Pszczolkowski, G.Cazzoli, L.Dore,

"Strong Coriolis coupling between v5 and v14 states of CH3CCl
3 studied by millimeter-wave spectroscopy",

J.Mol.Spectrosc. 251, 235-240 (2008)





PAR LIN RES
Coupling between the lowest E-symmetry and A-symmetry vibrational states in an oblate molecule using a three-state declaration











Z.Kisiel, L.Pszczolkowski, P.W.Fowler, A.C.Legon,

"Rotational spectrum of
N2...H35Cl and N2...H37Cl: electric field gradients at the nitrogen nuclei",

Chem.Phys.Lett. 276, 202-299 (1997)





PAR LIN RES
14N2...H35Cl: hyperfine structure from three quadrupolar nuclei
CAT



PAR LIN RES
14N2...H37Cl
CAT














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., 195,332-339(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 crib-sheet.
PAR LIN RES
Ground state, S,III.l fit
ASF
RES


Satellite A, S,IIIr (note that this is NOT III.l so that it differs in the sign of  d1)
ASF RES

Satellite B, S,IIIr
ASF RES

Satellite C, S,IIIr
PAR LIN RES
13C(2) species, ground state, S, III.
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.Bialkowska-Jaworska, L.Pszczolkowski, A.Milet, C.Struniewicz, R.Moszynski, J.Sadlej,

"Structure and properties of the weakly bound cluster
(H2O)2HCl observed by rotational spectroscopy",

J.Chem.Phys., 112,5767-5776(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 37Cl species
PAR LIN RES
The S state for the 37Cl species










Z.Kisiel, E.Bialkowska-Jaworska, L.Pszczolkowski, H.Mader,

"Ground state rotational spectrum of toluene
",

J.Mol.Spectrosc., 227,109-113(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., 259,26-38(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,

"High-J rotational spectrum of toluene in |m| <= 3 torsional states
",

J.Mol.Spectrosc., xxx, xx-xx (2017).





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











Z.Kisiel, L.Pszczolkowski, E.Bialkowska-Jaworska, S.B.Charnley,

"The millimeter wave rotational spectrum of pyruvic acid
",

J.Mol.Spectrosc., 241,220-229(2007).





PAR LIN RES
Data and results files for the ground state A-substate fit using SPFIT
PAR LIN RES
Data and results files for the ground state E-substate fit using SPFIT
XI XO

Data and results files for joint fit of ground state A- and E-substate lines with XIAM
IN RES

Data and reformatted results files for joint fit of ground state A- and E-substate lines with ERHAM
PAR LIN RES
Data and results files for the SPFIT fit of the A-substate of the v24=1 state
PAR LIN RES
Data and results files for the SPFIT fit of the E-substate of the v24=1 state
IN RES

Data and results files for the ERHAM fit of the A- and E-substates of the v24=1 state
PAR LIN RES
Data and results files for the SPFIT fit of the A-substate of the v23=1 state
PAR LIN RES
Data and results files for the SPFIT fit of the E-substate of the v23=1 state
IN RES

Data and results files for the ERHAM fit of the A- and E-substates of the v23=1 state
IN RES

Data and results files for the ERHAM fit of the A- and E-substates of the v24=2 state
PAR LIN RES
Data and results files for the SPFIT fit of the v24=3 state











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., 246,39-56(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: v4=1
ASF RES

S(CN)2: v4=2
PAR LIN RES
S(CN)2: triad of interacting states (v8=1), (v9=1), (v4=3)
PAR LIN RES
S(CN)2: tetrad of interacting states (v8=1,v4=1), (v9=1,v4=1), (v4=4), (v3=1)
ASF RES

S(CN)2: v4=5
ASF RES

S(CN)2: v7=1
ASF RES

S(CN)2: (v7=1, v4=1)
ASF RES

34S(CN)2: ground state
ASF RES

S(13CN)(CN): ground state
ASF RES

S(C15N)(CN): ground state










Z.Kisiel, M.Winewisser, B.P.Winnewisser, F.C.De Lucia, D.W.Tokaryk, B.E.Billinghurst,

"Far-Infrared Spectrum of
S(CN)2 Measured with Synchrotron Radiation: Global Analysis of the Available High-Resolution Spectroscopic Data",

J.Phys.Chem. A, 117,13815-13824(2013)





PAR LIN RES
Global fit of FASSST pure-rotation and synchrotron vibration-rotation data for 13 vibrational states










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, 26-34 (2009)





PAR LIN RES
H2CCHCN: effective single state S-reduction fit for the ground state (the .PAR file also contains the A-reduction constants)
PAR LIN RES
H2CCHCN: effective single state S-reduction fit for the v11=1 state (the .PAR file also contains the A-reduction constants)
PAR LIN RES
H2CCHCN: coupled A-reduction fit for the (ground)(v11=1) state (the .PAR file also contains the S-reduction constants)
PAR LIN RES
H213CCHCN: S-reduction fit for the ground state 
PAR LIN RES
H2C13CHCN: S-reduction fit for the ground state
PAR LIN RES
H2CCH13CN: S-reduction fit for the ground state
PAR LIN RES
H2CCHC15N: S-reduction fit for the ground state










A.Krasnicki, Z.Kisiel, B.J.Drouin, J.C.Pearson,

"Terahertz spectroscopy of isotopic acrylonitrile
",

J.Mol.Struct. 1006, 20-27 (2011)





PAR LIN RES
H213CCHCN: coupled fit for the (ground state)↔(v11=1) dyad of states
PAR LIN RES
H2CCH13CN: coupled fit for the (ground state)↔(v11=1) dyad of states
PAR LIN RES
H2CCHC15N: coupled fit for the (ground state)↔(v11=1) dyad of states
PAR LIN RES
H2CCDCN: coupled fit for the (ground state)↔(v11=1) dyad of states
PAR LIN RES
H213C13CHCN ground state
PAR LIN RES
H213CCH13CN ground state
PAR LIN RES
H2C13CH13CN ground state
PAR LIN RES
H213CCHC15N ground state
PAR LIN RES
H2C13CHC15N ground state
PAR LIN RES
H2CCH13C15N ground state










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, 134-144 (2012)





PAR LIN RES
H2CCHCN: coupled fit of the (ground state)↔(v11=1)↔(v15=1)↔(v11=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 Orion-KL",

Astronomy & Astrophysic572, A44 (2014)





PAR LIN RES
H2CCHCN: coupled fit for the (v10=1)↔(v11=1,v15=1) dyad of states
PAR LIN RES
coupled fit for the (v15=2)↔(v14=1)↔(v11=3) triad of states
PAR LIN RES
coupled fit for the (v10=1,v11=1)↔(v11=2,v15=1) dyad of states
PAR LIN RES
single state effective fit for the v9=1 state
PAR LIN RES
single state effective fit for the v11=4 state










A.Krasnicki, Z.Kisiel, W.Jabs, B.P.Winnewisser, M.Winnewisser,

"Analysis of the mm- and submm-wave rotational spectra of isotopic cyanamide: New isotopologues and molecular geometry
",

J.Mol.Spectrosc. 267, 144-149 (2011)





PAR LIN RES
D2N13CN: coupled fit of 0+ and 0- transitions
PAR LIN RES
D215NCN: coupled fit of 0+ and 0- transitions
PAR LIN RES
D2NC15N: coupled fit of 0+ and 0- transitions
PAR LIN RES
HDN13CN: coupled fit of 0+ and 0- transitions
PAR LIN RES
HD15NCN: coupled fit of 0+ and 0- transitions
PAR LIN RES
HDNC15N: coupled fit of 0+ and 0- transitions
PAR LIN RES
H2N13CN: coupled fit of 0+ and 0- transitions
PAR LIN RES
H215NCN: coupled fit of 0+ and 0- transitions
PAR LIN RES
H2NC15N: coupled fit of 0+ and 0- transitions
PAR LIN RES
H215NC15N: coupled fit of 0+ and 0- transitions

STF RES
The data and results for determination of the reSE geometry of cyanamide with the STRFIT program










Z.Kisiel, A.Krasnicki, W.Jabs, E.Herbst, B.P.Winnewisser, M.Winnewisser,

"Rotation and Rotation-Vibration Spectroscopy of the 0+-0- Inversion Doublet in Deuterated Cyanamide
",

J.Phys.Chem. A. 117, 9889-9898 (2013)





PAR LIN RES
D2NCN: Fit to microwave and infrared data truncated at Ka=15
CAT INT INP
D2NCN: Room temperature linelist limited to J=80 and Ka=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 Ka=10
CAT INT INP
HDNCN: Room temperature linelist limited to J=50 and Ka=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
H2NCN: Fit to microwave and infrared data truncated at Ka=6
CAT INT INP
H2NCN: Room temperature linelist limited to J=70 and Ka=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, J. Kosarzewski,

"Identification of Trace 2-Chloropropene with a New Chirped Pulse Microwave Spectrometer
",

Acta.Physica Polonica A. 131, 311-317 (2017)





PAR LIN RES
The global fit of chirped pulse FTMW, waveguide FTMW, and MMW data
NOTE


Notes on the fit


The PROSPE table of programs