ASFIT version 3b.XII.2004 _______________________________________________________________________________ Salicyl aldehyde, 13^C(7) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3193.7149886185661671334 +- 0.0007737690832960179 B = 1481.5246795144071256800 +- 0.0006228372491678891 C = 1012.2320990560602922415 +- 0.0002397461859246818 DJ = 0.0000372488000000000 DJK = 0.0001484024000000000 DK = 0.0003156787000000000 dJ = 0.0000107480000000000 dK = 0.0001168127000000000 Deviation of fit = 0.003201 Weighted deviation of fit = 1.600598 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! b.R-type ! 1. 4 0 4 3 0 3 9259.5641 -0.0006 0.0020 2. 4 1 4 3 1 3 8893.4233 0.0015 0.0020 3. 4 1 3 3 1 2 10714.4386 -0.0017 0.0020 ! 4. 5 1 5 4 1 4 11013.1695 0.0013 0.0020 ! ! b.R-type ! 5. 2 2 0 1 1 1 11146.6028 0.0041 0.0020 ! 6. 3 2 2 2 1 1 12617.8233 -0.0041 0.0020 ! 7. 4 1 4 3 0 3 9787.2161 0.0002 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.003201 7 Distinct lines in fit Sigma.w = 1.600598 4 Degrees of freedom A /MHz 3193.71498(77) LJK /mHz 0.0 B /MHz 1481.52467(62) LKKJ/mHz 0.0 C /MHz 1012.23209(23) LK /mHz 0.0 DJ /kHz 0.0372488 lJ /mHz 0.0 DJK /kHz 0.1484024 lJK /mHz 0.0 DK /kHz 0.3156787 lKJ /mHz 0.0 dJ /kHz 0.010748 lK /mHz 0.0 dK /kHz 0.1168127 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 -0.0784 1.0000 C -0.2188 -0.4132 1.0000 Mean value of |C.ij|, i.ne.j = 0.2368 Mean value of C.ij, i.ne.j = -0.2368 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 1 <0.25 * 0 <0.30 0 <0.35 0 <0.40 1 <0.45 * 0 <0.50 0 <0.55 0 <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 3. 4 1 3 3 1 2 10714.4386 -0.0017 0.8247 5. 2 2 0 1 1 1 11146.6028 0.0041 0.5667 6. 3 2 2 2 1 1 12617.8233 -0.0041 0.5050 mean of all values = 0.4286 WORST FITTING LINES (line number=(o-c)/error): 5= 2.1 6= -2.0 3= -0.9 2= 0.8 4= 0.7 1= -0.3 7= 0.1