ASFIT version 3b.XII.2004 _______________________________________________________________________________ Salicyl aldehyde, 13^C(4) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3213.5860637662840417761 +- 0.0005306636199984734 B = 1470.0430967276497540297 +- 0.0004235478373481876 C = 1008.8274348518440319822 +- 0.0001649106326137249 DJ = 0.0000364868000000000 DJK = 0.0001483162000000000 DK = 0.0003223925000000000 dJ = 0.0000104434000000000 dK = 0.0001161096000000000 Deviation of fit = 0.002198 Weighted deviation of fit = 1.098977 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 4 0 4 3 0 3 9228.0604 0.0022 0.0020 2. 4 1 4 3 1 3 8856.1065 -0.0009 0.0020 3. 4 1 3 3 1 2 10649.0519 -0.0015 0.0020 ! 4. 5 1 5 4 1 4 10970.1239 0.0018 0.0020 ! ! b.R-type ! 5. 2 2 0 1 1 1 11190.7971 0.0018 0.0020 ! 6. 3 2 2 2 1 1 12667.2252 -0.0014 0.0020 ! 7. 4 1 4 3 0 3 9785.5681 -0.0019 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.002198 7 Distinct lines in fit Sigma.w = 1.098977 4 Degrees of freedom A /MHz 3213.58606(53) LJK /mHz 0.0 B /MHz 1470.04309(42) LKKJ/mHz 0.0 C /MHz 1008.82743(16) LK /mHz 0.0 DJ /kHz 0.0364868 lJ /mHz 0.0 DJK /kHz 0.1483162 lJK /mHz 0.0 DK /kHz 0.3223925 lKJ /mHz 0.0 dJ /kHz 0.0104434 lK /mHz 0.0 dK /kHz 0.1161096 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 -0.0721 1.0000 C -0.2207 -0.4140 1.0000 Mean value of |C.ij|, i.ne.j = 0.2356 Mean value of C.ij, i.ne.j = -0.2356 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 10649.0519 -0.0015 0.8219 5. 2 2 0 1 1 1 11190.7971 0.0018 0.5663 6. 3 2 2 2 1 1 12667.2252 -0.0014 0.5033 mean of all values = 0.4286 WORST FITTING LINES (line number=(o-c)/error): 1= 1.1 7= -0.9 4= 0.9 5= 0.9 3= -0.7 6= -0.7 2= -0.4