ASFIT version 3b.XII.2004 _______________________________________________________________________________ Salicyl aldehyde, D(1),D(5) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3129.5701110214549771626 +- 0.0028236635743311479 B = 1441.1983230567161626823 +- 0.0002470396409084901 C = 986.9679624902817067778 +- 0.0000915100999226350 DJ = 0.0000328713000000000 DJK = 0.0001468586000000000 DK = 0.0003444950000000000 dJ = 0.0000091699000000000 dK = 0.0001059038000000000 Deviation of fit = 0.001905 Weighted deviation of fit = 0.952583 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! ! 1. 4 1 4 3 1 3 8667.6472 -0.0011 0.0020 2. 4 0 4 3 0 3 9028.2904 0.0023 0.0020 3. 4 1 3 3 1 2 10431.9300 -0.0006 0.0020 ! 4. 5 0 5 4 0 4 10981.2412 0.0014 0.0020 5. 5 1 4 4 1 3 12830.4912 0.0001 0.0020 ! 6. 6 1 5 5 1 4 15063.3378 -0.0005 0.0020 ! 7. 7 1 7 6 1 6 14774.0523 -0.0018 0.0020 8. 7 0 7 6 0 6 14848.6835 -0.0017 0.0020 ! ! b.R-type ! 9. 6 1 6 5 0 5 13051.7460 0.0016 0.0020 10. 6 0 6 5 1 5 12625.5759 0.0036 0.0020 ! 11. 7 0 7 6 1 6 14707.0203 -0.0012 0.0020 12. 7 1 7 6 0 6 14915.7171 -0.0008 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.001905 12 Distinct lines in fit Sigma.w = 0.952583 9 Degrees of freedom A /MHz 3129.5701(28) LJK /mHz 0.0 B /MHz 1441.19832(24) LKKJ/mHz 0.0 C /MHz 986.967962(91) LK /mHz 0.0 DJ /kHz 0.0328713 lJ /mHz 0.0 DJK /kHz 0.1468586 lJK /mHz 0.0 DK /kHz 0.344495 lKJ /mHz 0.0 dJ /kHz 0.0091699 lK /mHz 0.0 dK /kHz 0.1059038 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 -0.2427 1.0000 C -0.6690 -0.2280 1.0000 Mean value of |C.ij|, i.ne.j = 0.3799 Mean value of C.ij, i.ne.j = -0.3799 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 0 <0.10 0 <0.15 0 <0.20 2 <0.25 ** 0 <0.30 0 <0.35 0 <0.40 0 <0.45 0 <0.50 0 <0.55 0 <0.60 0 <0.65 1 <0.70 * 0 <0.75 0 <0.80 0 <0.85 0 <0.90 0 <0.95 0 <1.00 _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.2500 WORST FITTING LINES (line number=(o-c)/error): 10= 1.8 2= 1.2 7= -0.9 8= -0.9 9= 0.8 4= 0.7 11= -0.6