ASFIT version 3b.XII.2004 _______________________________________________________________________________ Salicyl aldehyde, 13^C(5) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3194.9648897732440673281 +- 0.0001664475077765728 B = 1474.6617075255669533362 +- 0.0001335680592458086 C = 1009.1481052766243919905 +- 0.0000516279421866464 DJ = 0.0000361419000000000 DJK = 0.0001513893000000000 DK = 0.0003232020000000000 dJ = 0.0000103317000000000 dK = 0.0001158626000000000 Deviation of fit = 0.000689 Weighted deviation of fit = 0.344455 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 4 0 4 3 0 3 9231.2676 -0.0008 0.0020 2. 4 1 4 3 1 3 8863.6676 0.0007 0.0020 3. 4 1 3 3 1 2 10671.2331 -0.0003 0.0020 ! 4. 5 1 5 4 1 4 10977.4684 0.0006 0.0020 ! ! b.R-type ! 5. 2 2 0 1 1 1 11141.8955 0.0004 0.0020 ! 6. 3 2 2 2 1 1 12612.3247 -0.0002 0.0020 ! 7. 4 1 4 3 0 3 9768.5847 -0.0003 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.000689 7 Distinct lines in fit Sigma.w = 0.344455 4 Degrees of freedom A /MHz 3194.96488(16) LJK /mHz 0.0 B /MHz 1474.66170(13) LKKJ/mHz 0.0 C /MHz 1009.148105(51) LK /mHz 0.0 DJ /kHz 0.0361419 lJ /mHz 0.0 DJK /kHz 0.1513893 lJK /mHz 0.0 DK /kHz 0.323202 lKJ /mHz 0.0 dJ /kHz 0.0103317 lK /mHz 0.0 dK /kHz 0.1158626 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 -0.0761 1.0000 C -0.2195 -0.4135 1.0000 Mean value of |C.ij|, i.ne.j = 0.2363 Mean value of C.ij, i.ne.j = -0.2363 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 10671.2331 -0.0003 0.8237 5. 2 2 0 1 1 1 11141.8955 0.0004 0.5665 6. 3 2 2 2 1 1 12612.3247 -0.0002 0.5044 mean of all values = 0.4286 WORST FITTING LINES (line number=(o-c)/error): 1= -0.4 2= 0.3 4= 0.3 5= 0.2 7= -0.2 3= -0.2 6= -0.1