ASFIT version 4.IV.2002 _______________________________________________________________________________ benzaldehyde _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5234.3640130470112126204 +- 0.0001611420531617757 B = 1564.2743708625180261151 +- 0.0000632077563906038 C = 1204.6819065309234701999 +- 0.0000594829640655291 DJ = 0.0000688227226164711 +- 0.0000007769396459926 DJK = 0.0001493683774786028 +- 0.0000063951593503533 DK = 0.0007489449063781852 dJ = 0.0000179547357789358 dK = 0.0002892293857166010 Deviation of fit = 0.000900 Weighted deviation of fit = 0.449805 ------------------------------------------------------------------------------- TRANSITION Observed Obs-Calc Error ------------------------------------------------------------------------------- ! ! IFPAN FTMW ! ! a-dipole transitions ! 1. 3 1 3 2 1 2 7752.2713 -0.0008 0.0020 2. 3 0 3 2 0 2 8207.0738 -0.0004 0.0020 3. 3 2 2 2 2 1 8306.8593 0.0015 0.0020 4. 3 2 1 2 2 0 8406.6476 0.0025 0.0020 5. 3 1 2 2 1 1 8829.9396 0.0000 0.0020 6. 4 1 4 3 1 3 10309.4756 -0.0002 0.0020 7. 4 0 4 3 0 3 10831.4035 0.0002 0.0020 8. 4 2 3 3 2 2 11056.2196 -0.0002 0.0020 9. 4 3 2 3 3 1 11122.9490 -0.0002 0.0020 10. 4 3 1 3 3 0 11129.5434 0.0003 0.0020 11. 4 2 2 3 2 1 11300.5836 -0.0003 0.0020 12. 4 1 3 3 1 2 11741.2377 -0.0002 0.0020 13. 5 1 5 4 1 4 12846.7074 -0.0005 0.0020 14. 5 0 5 4 0 4 13375.1068 0.0000 0.0020 15. 5 2 4 4 2 3 13788.8807 -0.0007 0.0020 16. 5 3 3 4 3 2 13920.1750 -0.0007 0.0020 17. 5 3 2 4 3 1 13943.0983 -0.0007 0.0020 18. 5 2 3 4 2 2 14258.2009 -0.0006 0.0020 19. 5 1 4 4 1 3 14621.7219 0.0000 0.0020 20. 6 1 6 5 1 5 15362.4563 0.0005 0.0020 21. 6 0 6 5 0 5 15843.1646 0.0007 0.0020 22. 6 1 5 5 1 4 17459.5883 -0.0009 0.0020 23. 7 1 7 6 1 6 17856.9160 0.0004 0.0020 24. 7 0 7 6 0 6 18255.4055 0.0005 0.0020 ! ! b-dipole transitions ! 25. 2 1 2 1 0 1 8848.4092 0.0009 0.0020 26. 5 0 5 4 1 4 11016.1889 -0.0007 0.0020 27. 3 1 3 2 0 2 11087.9190 0.0001 0.0020 28. 4 1 4 3 0 3 13190.3210 0.0004 0.0020 29. 6 0 6 5 1 5 14012.6457 0.0001 0.0020 30. 5 1 5 4 0 4 15205.6254 0.0003 0.0020 ! ! Q transitions ! 31. 4 2 2 4 1 3 10171.4572 -0.0006 0.0020 32. 3 2 1 3 1 2 10612.1118 0.0000 0.0020 33. 2 2 0 2 1 1 11035.4050 -0.0013 0.0020 34. 2 2 1 2 1 2 12089.0284 -0.0016 0.0020 35. 3 2 2 3 1 3 12643.6164 0.0006 0.0020 36. 4 2 3 4 1 4 13390.3619 0.0021 0.0020 ------------------------------------------------------------------------------- Sigma = 0.000900 36 Transitions in fit Sigma.w = 0.449805 31 Degrees of freedom A /MHz 5234.36401(16) LJK /mHz 0.0 B /MHz 1564.274370(63) LKKJ/mHz 0.0 C /MHz 1204.681906(59) LK /mHz 0.0 DJ /kHz 0.06882(77) lJ /mHz 0.0 DJK /kHz 0.1493(63) lJK /mHz 0.0 DK /kHz 0.7489449063781858 lKJ /mHz 0.0 dJ /kHz 0.0179547357789358 lK /mHz 0.0 dK /kHz 0.2892293857166013 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 DJ DJK A 1.0000 B 0.5152 1.0000 C 0.3244 0.3890 1.0000 DJ 0.3148 0.5857 0.8641 1.0000 DJK 0.6430 0.5381 0.2723 0.1940 1.0000 Mean value of |C.ij|, i.ne.j = 0.4641 Mean value of C.ij, i.ne.j = 0.4641 _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.1389 WORST FITTING LINES (line number=(o-c)/error): 4= 1.3 36= 1.1 34= -0.8 3= 0.7 33= -0.7 25= 0.5 22= -0.5 _______________________________________________________________________________