ASFIT version 3b.XII.2004 _______________________________________________________________________________ Salicyl aldehyde, D(7),13^C(2) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3112.1592694207970453135 +- 0.0043859292628321157 B = 1479.4785009430102036276 +- 0.0005205186412073104 C = 1002.9780310836528087748 +- 0.0001971924450299271 DJ = 0.0000368385000000000 DJK = 0.0001301985000000000 DK = 0.0002965974000000000 dJ = 0.0000108604000000000 dK = 0.0001083566000000000 Deviation of fit = 0.003514 Weighted deviation of fit = 1.756608 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 4 1 3 3 1 2 10667.4066 0.0014 0.0020 ! 2. 5 1 5 4 1 4 10922.6032 -0.0023 0.0020 3. 5 0 5 4 0 4 11150.5570 -0.0009 0.0020 4. 5 1 4 4 1 3 13094.7013 -0.0009 0.0020 ! 5. 6 1 6 5 1 5 12983.5212 -0.0040 0.0020 6. 6 0 6 5 0 5 13109.9122 0.0056 0.0020 ! ! b.R-type ! 7. 5 0 5 4 1 4 10680.2930 -0.0029 0.0020 8. 5 1 5 4 0 4 11392.8660 -0.0015 0.0020 ! 9. 6 0 6 5 1 5 12867.6015 0.0044 0.0020 10. 6 1 6 5 0 5 13225.8350 0.0003 0.0030 ------------------------------------------------------------------------------------------------------ Sigma = 0.003514 10 Distinct lines in fit Sigma.w = 1.756608 7 Degrees of freedom A /MHz 3112.1592(43) LJK /mHz 0.0 B /MHz 1479.47850(52) LKKJ/mHz 0.0 C /MHz 1002.97803(19) LK /mHz 0.0 DJ /kHz 0.0368385 lJ /mHz 0.0 DJK /kHz 0.1301985 lJK /mHz 0.0 DK /kHz 0.2965974 lKJ /mHz 0.0 dJ /kHz 0.0108604 lK /mHz 0.0 dK /kHz 0.1083566 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 0.1392 1.0000 C -0.6153 -0.5061 1.0000 Mean value of |C.ij|, i.ne.j = 0.4202 Mean value of C.ij, i.ne.j = -0.3274 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 0 <0.10 1 <0.15 * 0 <0.20 0 <0.25 0 <0.30 0 <0.35 0 <0.40 0 <0.45 0 <0.50 1 <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 4. 5 1 4 4 1 3 13094.7013 -0.0009 0.5373 8. 5 1 5 4 0 4 11392.8660 -0.0015 0.5188 mean of all values = 0.3000 WORST FITTING LINES (line number=(o-c)/error): 6= 2.8 9= 2.2 5= -2.0 7= -1.5 2= -1.1 8= -0.7 1= 0.7