ASFIT version 3b.XII.2004 _______________________________________________________________________________ Salicyl aldehyde, D(1),D(7) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3093.0547938256613633712 +- 0.0033620641842087209 B = 1464.9349270296274880820 +- 0.0004971109103115218 C = 994.3132154164086387027 +- 0.0001681292820984436 DJ = 0.0000353668000000000 DJK = 0.0001292891000000000 DK = 0.0003219175000000000 dJ = 0.0000102597000000000 dK = 0.0001035736000000000 Deviation of fit = 0.003088 Weighted deviation of fit = 1.544062 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 5 1 5 4 1 4 10826.7245 0.0015 0.0020 2. 5 0 5 4 0 4 11055.2749 -0.0014 0.0020 3. 5 1 4 4 1 3 12975.1892 -0.0009 0.0020 ! 4. 6 1 6 5 1 5 12870.3221 0.0031 0.0020 5. 6 0 6 5 0 5 12997.7331 0.0001 0.0020 6. 6 1 5 5 1 4 15200.7955 0.0016 0.0020 ! ! b.R-type ! 7. 5 0 5 4 1 4 10581.3542 -0.0016 0.0020 8. 5 1 5 4 0 4 11300.6385 -0.0050 0.0020 ! 9. 6 0 6 5 1 5 12752.3633 -0.0025 0.0020 10. 6 1 6 5 0 5 13115.6900 0.0039 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.003088 10 Distinct lines in fit Sigma.w = 1.544062 7 Degrees of freedom A /MHz 3093.0547(33) LJK /mHz 0.0 B /MHz 1464.93492(49) LKKJ/mHz 0.0 C /MHz 994.31321(16) LK /mHz 0.0 DJ /kHz 0.0353668 lJ /mHz 0.0 DJK /kHz 0.1292891 lJK /mHz 0.0 DK /kHz 0.3219175 lKJ /mHz 0.0 dJ /kHz 0.0102597 lK /mHz 0.0 dK /kHz 0.1035736 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 0.0089 1.0000 C -0.6067 -0.4813 1.0000 Mean value of |C.ij|, i.ne.j = 0.3656 Mean value of C.ij, i.ne.j = -0.3597 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 1 <0.05 * 0 <0.10 0 <0.15 0 <0.20 0 <0.25 0 <0.30 0 <0.35 0 <0.40 0 <0.45 1 <0.50 * 0 <0.55 0 <0.60 1 <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 3. 5 1 4 4 1 3 12975.1892 -0.0009 0.5417 mean of all values = 0.3000 WORST FITTING LINES (line number=(o-c)/error): 8= -2.5 10= 1.9 4= 1.6 9= -1.3 6= 0.8 7= -0.8 1= 0.7