_______________________________________________________________________________ Salicyl aldehyde, D(4) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3206.2665316363713827741 +- 0.0018948948638448737 B = 1445.4910915756538543064 +- 0.0002273686164505826 C = 996.5090918894214837565 +- 0.0000897898939132765 DJ = 0.0000348911000000000 DJK = 0.0001414313000000000 DK = 0.0003194202000000000 dJ = 0.0000099291000000000 dK = 0.0001115607000000000 Deviation of fit = 0.001589 Weighted deviation of fit = 0.794478 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 4 1 3 3 1 2 10488.8068 0.0020 0.0020 ! 2. 5 1 5 4 1 4 10829.8655 0.0020 0.0020 3. 5 0 5 4 0 4 11092.7338 -0.0002 0.0020 4. 5 1 4 4 1 3 12915.6003 -0.0019 0.0020 ! 5. 6 1 6 5 1 5 12884.1250 -0.0001 0.0020 6. 6 0 6 5 0 5 13041.3635 -0.0011 0.0020 ! ! b.R-type ! ! 7. 5 1 5 4 0 4 11414.2070 0.0002 0.0020 8. 5 0 5 4 1 4 10508.3895 -0.0012 0.0020 ! 9.E 6 1 6 5 0 5 13205.6406 0.0428 0.0020--excl 10. 6 0 6 5 1 5 12719.8926 0.0008 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.001589 9 Distinct lines in fit Sigma.w = 0.794478 6 Degrees of freedom A /MHz 3206.2665(18) LJK /mHz 0.0 B /MHz 1445.49109(22) LKKJ/mHz 0.0 C /MHz 996.509091(89) LK /mHz 0.0 DJ /kHz 0.0348911 lJ /mHz 0.0 DJK /kHz 0.1414313 lJK /mHz 0.0 DK /kHz 0.3194202 lKJ /mHz 0.0 dJ /kHz 0.0099291 lK /mHz 0.0 dK /kHz 0.1115607 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 0.2422 1.0000 C -0.5471 -0.5839 1.0000 Mean value of |C.ij|, i.ne.j = 0.4577 Mean value of C.ij, i.ne.j = -0.2962 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 1 <0.55 * 1 <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 7. 5 1 5 4 0 4 11414.2070 0.0002 0.5999 4. 5 1 4 4 1 3 12915.6003 -0.0019 0.5428 mean of all values = 0.3333 WORST FITTING LINES (line number=(o-c)/error): 1= 1.0 2= 1.0 4= -0.9 8= -0.6 6= -0.5 10= 0.4 3= -0.1