ASFIT version 3b.XII.2004 _______________________________________________________________________________ Salicyl aldehyde, D(3),D(4),D(5),D(6) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 2927.0890553264921436494 +- 0.0023239542602661806 B = 1403.2627800445661705453 +- 0.0004893727910149044 C = 948.7244743452838520170 +- 0.0000973810810563960 DJ = 0.0000312801000000000 DJK = 0.0001162443000000000 DK = 0.0002212993000000000 dJ = 0.0000092630000000000 dK = 0.0000947474000000000 Deviation of fit = 0.002198 Weighted deviation of fit = 1.098765 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 4 0 4 3 0 3 8678.0174 0.0000 0.0020 ! 2. 5 1 5 4 1 4 10335.0068 0.0000 0.0020 3. 5 0 5 4 0 4 10545.0736 -0.0045 0.0020 ! 4. 6 1 6 5 1 5 12283.4011 -0.0007 0.0020 5. 6 0 6 5 0 5 12398.4200 0.0017 0.0020 6. 6 1 5 5 1 4 14512.7740 0.0011 0.0020 ! 7. 7 1 7 6 1 6 14208.2348 0.0005 0.0020 8. 7 0 7 6 0 6 14265.0622 -0.0007 0.0020 ! 9. 8 0 8 7 0 7 16145.4637 0.0013 0.0020 ! ! b.R-type ! 10. 5 0 5 4 1 4 10116.6543 -0.0030 0.0020 11. 5 1 5 4 0 4 10763.4243 -0.0033 0.0020 ! 12. 6 1 6 5 0 5 12501.7537 0.0024 0.0020 13. 6 0 6 5 1 5 12180.0707 0.0019 0.0020 ! 14. 7 0 7 6 1 6 14161.7296 -0.0004 0.0020 15. 7 1 7 6 0 6 14311.5685 0.0012 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.002198 15 Distinct lines in fit Sigma.w = 1.098765 12 Degrees of freedom A /MHz 2927.0890(23) LJK /mHz 0.0 B /MHz 1403.26278(48) LKKJ/mHz 0.0 C /MHz 948.724474(97) LK /mHz 0.0 DJ /kHz 0.0312801 lJ /mHz 0.0 DJK /kHz 0.1162443 lJK /mHz 0.0 DK /kHz 0.2212993 lKJ /mHz 0.0 dJ /kHz 0.009263 lK /mHz 0.0 dK /kHz 0.0947474 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 0.1149 1.0000 C -0.6522 -0.5999 1.0000 Mean value of |C.ij|, i.ne.j = 0.4556 Mean value of C.ij, i.ne.j = -0.3791 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 0 <0.55 1 <0.60 * 0 <0.65 1 <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 6. 6 1 5 5 1 4 14512.7740 0.0011 0.9129 mean of all values = 0.2000 WORST FITTING LINES (line number=(o-c)/error): 3= -2.2 11= -1.6 10= -1.5 12= 1.2 13= 0.9 5= 0.8 9= 0.7