ASFIT version 3b.XII.2004 _______________________________________________________________________________ Salicyl aldehyde, D(7),13^C(1) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3120.0826277923529232794 +- 0.0039531193565426805 B = 1479.1327595584523351135 +- 0.0004893393819251460 C = 1003.6412072940713642311 +- 0.0001559302382618377 DJ = 0.0000368433000000000 DJK = 0.0001294284000000000 DK = 0.0002946019000000000 dJ = 0.0000108726000000000 dK = 0.0001085308000000000 Deviation of fit = 0.003059 Weighted deviation of fit = 0.779824 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 4 1 3 3 1 2 10668.6524 -0.0047 0.0050 ! 2. 5 1 5 4 1 4 10928.6895 0.0006 0.0020 3. 5 0 5 4 0 4 11158.7262 -0.0015 0.0020 4. 5 1 4 4 1 3 13098.5804 0.0032 0.0040 ! 5. 6 1 6 5 1 5 12991.3310 -0.0025 0.0050 6. 6 0 6 5 0 5 13119.3962 -0.0003 0.0020 ! ! b.R-type ! ! 7. 5 0 5 4 1 4 10682.3493 0.0008 0.0030 ! 8. 6 1 6 5 0 5 13237.6761 0.0022 0.0030 ------------------------------------------------------------------------------------------------------ Sigma = 0.003059 8 Distinct lines in fit Sigma.w = 0.779824 5 Degrees of freedom A /MHz 3120.0826(39) LJK /mHz 0.0 B /MHz 1479.13275(48) LKKJ/mHz 0.0 C /MHz 1003.64120(15) LK /mHz 0.0 DJ /kHz 0.0368433 lJ /mHz 0.0 DJK /kHz 0.1294284 lJK /mHz 0.0 DK /kHz 0.2946019 lKJ /mHz 0.0 dJ /kHz 0.0108726 lK /mHz 0.0 dK /kHz 0.1085308 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 0.2352 1.0000 C -0.7638 -0.5567 1.0000 Mean value of |C.ij|, i.ne.j = 0.5186 Mean value of C.ij, i.ne.j = -0.3618 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 1 <0.25 * 0 <0.30 0 <0.35 0 <0.40 0 <0.45 0 <0.50 0 <0.55 1 <0.60 * 0 <0.65 0 <0.70 0 <0.75 1 <0.80 * 0 <0.85 0 <0.90 0 <0.95 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 7. 5 0 5 4 1 4 10682.3493 0.0008 0.7088 4. 5 1 4 4 1 3 13098.5804 0.0032 0.6400 mean of all values = 0.3750 WORST FITTING LINES (line number=(o-c)/error): 1= -0.9 4= 0.8 3= -0.7 8= 0.7 5= -0.5 2= 0.3 7= 0.3