ASFIT version 3b.XII.2004 _______________________________________________________________________________ Salicyl aldehyde, D(3),D(5) isotopomer _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3050.8054337374019269191 +- 0.0003988634027008296 B = 1448.3884435075333385612 +- 0.0001382041218133293 C = 982.3080495599841697185 +- 0.0000874692672106435 DJ = 0.0000339670000000000 DJK = 0.0001366244000000000 DK = 0.0002650130000000000 dJ = 0.0000098714000000000 dK = 0.0001057964000000000 Deviation of fit = 0.005273 Weighted deviation of fit = 2.636423 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 4 1 4 3 1 3 8642.3476 0.0013 0.0020 2.? 4 0 4 3 0 3 8985.6163 0.0072 0.0020 >3*Err 3. 4 1 3 3 1 2 10444.9524 -0.0028 0.0020 4. 4 2 2 3 2 1 10390.0735 0.0020 0.0020 5. 4 2 3 3 2 2 9653.9476 -0.0026 0.0020 ! 6. 5 1 5 4 1 4 10697.0082 0.0024 0.0020 7. 5 0 5 4 0 4 10921.1626 -0.0029 0.0020 8.E 5 1 4 4 1 3 12822.7117 -0.0061 0.0020--excl 9. 5 2 4 4 2 3 11959.1349 -0.0034 0.0020 10. 5 2 3 4 2 2 13183.1934 0.0010 0.0020 ! 11. 6 1 6 5 1 5 12715.6269 0.0039 0.0020 12. 6 0 6 5 0 5 12840.1465 0.0026 0.0020 13.? 6 1 5 5 1 4 15019.2945 -0.0095 0.0020 >3*Err 14. 6 2 5 5 2 4 14198.8777 -0.0016 0.0020 15.? 6 2 4 5 2 3 15906.8154 -0.0072 0.0020 >3*Err 16. 6 3 3 5 3 2 15323.7394 0.0014 0.0020 17. 6 3 4 5 3 3 14831.8831 -0.0011 0.0020 18. 6 4 3 5 4 2 14871.3484 0.0016 0.0020 19. 6 4 2 5 4 1 14907.4009 -0.0003 0.0020 ! 20. 7 1 7 6 1 6 14709.6474 0.0043 0.0020 21. 7 0 7 6 0 6 14772.0240 0.0039 0.0020 22.? 7 1 6 6 1 5 17035.2645 -0.0072 0.0020 >3*Err 23. 7 2 6 6 2 5 16370.5757 -0.0002 0.0020 24. 7 3 5 6 3 4 17261.2670 -0.0048 0.0020 25. 7 4 4 6 4 3 17409.4215 -0.0017 0.0020 26. 7 4 3 6 4 2 17523.7846 0.0007 0.0020 ! 27. 8 1 8 7 1 7 16688.9401 0.0050 0.0020 28. 8 0 8 7 0 7 16718.1964 0.0057 0.0020 ! ! b.R-type ! 29. 2 2 1 1 1 0 10134.7112 -0.0053 0.0020 30. 2 2 0 1 1 1 10688.5096 -0.0029 0.0020 ! 31.? 3 2 2 2 1 1 12099.3092 -0.0189 0.0020 >3*Err ! 32.? 4 1 4 3 0 3 9448.8730 -0.0093 0.0020 >3*Err ! 33.E 5 1 5 4 0 4 11160.2703 -0.0087 0.0020--excl ! 34. 6 1 6 5 0 5 12954.7345 -0.0020 0.0020 35. 6 0 6 5 1 5 12601.0334 0.0030 0.0020 ! 36.E 7 0 7 6 1 6 14657.4342 0.0067 0.0020--excl 37. 7 1 7 6 0 6 14824.2397 0.0040 0.0020 ! 38. 8 0 8 7 1 7 16665.9806 0.0055 0.0020 39. 8 1 8 7 0 7 16741.1554 0.0047 0.0020 ! ! a.Q-type ! 40. 5 2 4 5 0 5 9467.9482 0.0019 0.0020 41.? 6 2 5 6 0 6 10826.6891 0.0075 0.0020 >3*Err 42. 8 2 7 8 0 8 14186.0392 -0.0020 0.0020 ! ! b.Q-type ! 43.E 5 2 4 5 1 5 9228.8270 -0.0058 0.0020--excl 44.E 6 2 5 6 1 6 10712.0984 0.0093 0.0020--excl 45. 7 2 6 7 1 7 12373.0257 0.0039 0.0020 46. 8 2 7 8 1 8 14163.0858 0.0047 0.0020 ! 47. 3 3 1 3 2 2 9227.7586 0.0029 0.0020 48. 5 3 3 5 2 4 9846.9040 0.0018 0.0020 49. 6 3 4 6 2 5 10479.9117 0.0046 0.0020 50.? 7 3 5 7 2 6 11370.5963 -0.0068 0.0020 >3*Err ! 51. 6 4 3 6 3 4 12744.2267 0.0040 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.005273 46 Distinct lines in fit Sigma.w = 2.636423 43 Degrees of freedom A /MHz 3050.80543(39) LJK /mHz 0.0 B /MHz 1448.38844(13) LKKJ/mHz 0.0 C /MHz 982.308049(87) LK /mHz 0.0 DJ /kHz 0.033967 lJ /mHz 0.0 DJK /kHz 0.1366244 lJK /mHz 0.0 DK /kHz 0.265013 lKJ /mHz 0.0 dJ /kHz 0.0098714 lK /mHz 0.0 dK /kHz 0.1057964 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 -0.3033 1.0000 C 0.3044 0.0246 1.0000 Mean value of |C.ij|, i.ne.j = 0.2108 Mean value of C.ij, i.ne.j = 0.0086 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 1 <0.05 * 0 <0.10 0 <0.15 0 <0.20 0 <0.25 0 <0.30 2 <0.35 ** 0 <0.40 0 <0.45 0 <0.50 0 <0.55 0 <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 _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0652 WORST FITTING LINES (line number=(o-c)/error): 31= -9.4 13= -4.7 32= -4.7 41= 3.7 22= -3.6 15= -3.6 2= 3.6