ASFIT version 3b.XII.2004 _______________________________________________________________________________ Salicyl aldehyde, D(1),D(3) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3079.0964528682998206932 +- 0.0054644898129171029 B = 1468.6615551090965254843 +- 0.0006441125037652100 C = 994.5639083301242635571 +- 0.0001729907803454381 DJ = 0.0000356027000000000 DJK = 0.0001390550000000000 DK = 0.0002896374000000000 dJ = 0.0000103212000000000 dK = 0.0001077758000000000 Deviation of fit = 0.003490 Weighted deviation of fit = 1.744796 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 5 1 5 4 1 4 10832.3439 0.0009 0.0020 2. 5 0 5 4 0 4 11056.0690 -0.0039 0.0020 3. 5 1 4 4 1 3 12990.5750 -0.0027 0.0020 ! 4. 6 0 6 5 0 5 12998.9628 -0.0022 0.0020 5. 6 1 5 5 1 4 15210.2830 0.0037 0.0020 ! 6. 7 1 7 6 1 6 14893.9313 0.0042 0.0020 ! ! b.R-type ! 7.E 2 2 1 1 1 0 10231.8946 0.0496 0.0020--excl 8.E 2 2 0 1 1 1 10796.1206 0.0320 0.0020--excl ! 9. 6 1 6 5 0 5 13111.2466 -0.0032 0.0020 10. 6 0 6 5 1 5 12763.2530 -0.0020 0.0020 ! 11. 7 0 7 6 1 6 14843.0648 -0.0005 0.0020 12. 7 1 7 6 0 6 15006.2153 0.0034 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.003490 10 Distinct lines in fit Sigma.w = 1.744796 7 Degrees of freedom A /MHz 3079.0964(54) LJK /mHz 0.0 B /MHz 1468.66155(64) LKKJ/mHz 0.0 C /MHz 994.56390(17) LK /mHz 0.0 DJ /kHz 0.0356027 lJ /mHz 0.0 DJK /kHz 0.139055 lJK /mHz 0.0 DK /kHz 0.2896374 lKJ /mHz 0.0 dJ /kHz 0.0103212 lK /mHz 0.0 dK /kHz 0.1077758 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 -0.3952 1.0000 C -0.6292 -0.1803 1.0000 Mean value of |C.ij|, i.ne.j = 0.4016 Mean value of C.ij, i.ne.j = -0.4016 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 0 <0.10 0 <0.15 1 <0.20 * 0 <0.25 0 <0.30 0 <0.35 1 <0.40 * 0 <0.45 0 <0.50 0 <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 3. 5 1 4 4 1 3 12990.5750 -0.0027 0.5649 5. 6 1 5 5 1 4 15210.2830 0.0037 0.5274 mean of all values = 0.3000 WORST FITTING LINES (line number=(o-c)/error): 6= 2.1 2= -1.9 5= 1.8 12= 1.7 9= -1.6 3= -1.3 4= -1.1