ASFIT version 3b.XII.2004 _______________________________________________________________________________ Salicyl aldehyde, D(6) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3089.6026209544152152375 +- 0.0025402276642985644 B = 1492.3014876679274038906 +- 0.0002989563816137388 C = 1006.4561552424736419198 +- 0.0001170507406541911 DJ = 0.0000369509000000000 DJK = 0.0001403659000000000 DK = 0.0002696689000000000 dJ = 0.0000109346000000000 dK = 0.0001123370000000000 Deviation of fit = 0.001946 Weighted deviation of fit = 0.973122 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 4 1 4 3 1 3 8863.7715 0.0020 0.0020 2. 4 1 3 3 1 2 10737.7697 -0.0001 0.0020 ! 3. 5 1 5 4 1 4 10966.9572 0.0012 0.0020 4. 5 0 5 4 0 4 11184.5723 -0.0012 0.0020 5. 5 1 4 4 1 3 13167.1280 0.0002 0.0020 ! 6. 6 0 6 5 0 5 13150.7322 0.0009 0.0020 ! ! b.R-type ! ! 7. 5 1 5 4 0 4 11406.2825 -0.0014 0.0020 8. 5 0 5 4 1 4 10745.2424 -0.0033 0.0020 ! 9.E 6 1 6 5 0 5 0.0000 -13254.6298 0.0020--excl 10. 6 0 6 5 1 5 12929.0226 0.0016 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.001946 9 Distinct lines in fit Sigma.w = 0.973122 6 Degrees of freedom A /MHz 3089.6026(25) LJK /mHz 0.0 B /MHz 1492.30148(29) LKKJ/mHz 0.0 C /MHz 1006.45615(11) LK /mHz 0.0 DJ /kHz 0.0369509 lJ /mHz 0.0 DJK /kHz 0.1403659 lJK /mHz 0.0 DK /kHz 0.2696689 lKJ /mHz 0.0 dJ /kHz 0.0109346 lK /mHz 0.0 dK /kHz 0.112337 PJ /microHz 0.0 HJ / Hz 0.0 PJJK /microHz 0.0 HJK / Hz 0.0 PJK /microHz 0.0 HKJ / Hz 0.0 PKJ /microHz 0.0 HK / Hz 0.0 PKKJ /microHz 0.0 hJ / Hz 0.0 PK /microHz 0.0 hJK / Hz 0.0 pJ /microHz 0.0 hK / Hz 0.0 pJJK /microHz 0.0 LJ /mHz 0.0 pJK /microHz 0.0 LJJK/mHz 0.0 pKKJ /microHz 0.0 pK /microHz 0.0 CORRELATION COEFFICIENTS, C.ij: A B C A 1.0000 B 0.0693 1.0000 C -0.5622 -0.5082 1.0000 Mean value of |C.ij|, i.ne.j = 0.3799 Mean value of C.ij, i.ne.j = -0.3337 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 1 <0.10 * 0 <0.15 0 <0.20 0 <0.25 0 <0.30 0 <0.35 0 <0.40 0 <0.45 0 <0.50 1 <0.55 * 1 <0.60 * 0 <0.65 0 <0.70 0 <0.75 0 <0.80 0 <0.85 0 <0.90 0 <0.95 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 7. 5 1 5 4 0 4 11406.2825 -0.0014 0.6066 5. 5 1 4 4 1 3 13167.1280 0.0002 0.5359 mean of all values = 0.3333 WORST FITTING LINES (line number=(o-c)/error): 8= -1.6 1= 1.0 10= 0.8 7= -0.7 4= -0.6 3= 0.6 6= 0.4