ASFIT version 19a.V.2020 _______________________________________________________________________________ n-butanol, GTg' conformer _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 12305.0000657480122754350 +- 0.0005715598920053754 B = 2330.5766385684919441701 +- 0.0003443007367714670 C = 2146.2345439343439466029 +- 0.0003176364174808935 DJ = 0.0007131166058370429 +- 0.0000015764864269479 DJK = -0.0025430610948640694 +- 0.0000160502414981471 DK = 0.0730058432919195727 +- 0.0002288265755256424 dJ = 0.0001370477996773269 +- 0.0000005840864793192 dK = 0.0024532564759884982 +- 0.0001494107941678149 Deviation of fit = 0.001950 Weighted deviation of fit = 0.696486 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! Transitions from Kawaashima et al. J.Phys.Chem.A 125, 1166 (2021) ! 1/ in cases of resolved A,E splitting AE averaged transitions were used ! 2/ measurement uncertainty set at that of the reported internal rotation fit ! ! mu_a ! 1. 1 0 1 0 0 0 4476.8080 -0.0003 0.0028 2. 2 0 2 1 0 1 8951.0685 0.0000 0.0028 3. 2 1 2 1 1 1 8769.2834 0.0016 0.0028 4. 2 1 1 1 1 0 9137.9392 0.0016 0.0028 5. 3 0 3 2 0 2 13420.2359 0.0000 0.0028 6. 3 1 3 2 1 2 13152.3178 0.0003 0.0028 7. 3 1 2 2 1 1 13705.2633 0.0003 0.0028 8. 3 2 2 2 2 1 13430.4245 0.0069 0.0028 9. 3 2 1 2 2 0 13440.5369 -0.0013 0.0028 / avg 10. 4 0 4 3 0 3 17881.7843 0.0012 0.0028 11. 4 1 4 3 1 3 17533.4576 0.0002 0.0028 12. 4 1 3 3 1 2 18270.5868 0.0008 0.0028 13. 4 2 3 3 2 2 17905.1746 -0.0019 0.0028 14. 4 2 2 3 2 1 17930.4531 -0.0023 0.0028 15. 5 0 5 4 0 4 22333.2335 0.0016 0.0028 16. 5 1 5 4 1 4 21912.1215 0.0013 0.0028 17. 5 1 4 4 1 3 22833.1898 0.0011 0.0028 18. 5 2 4 4 2 3 22378.1784 -0.0033 0.0028 19. 5 2 3 4 2 2 22428.6454 -0.0025 0.0028 ! ! mu_b ! 20. 1 1 1 0 0 0 14451.1688 -0.0005 0.0028 21. 1 1 0 1 0 1 10158.6909 -0.0012 0.0028 22. 2 1 2 1 0 1 18743.6429 0.0001 0.0028 23. 2 1 1 2 0 2 10345.5626 0.0013 0.0028 24. 3 1 3 2 0 2 22944.8891 -0.0027 0.0028 25. 3 1 2 3 0 3 10630.5896 0.0012 0.0028 26. 4 0 4 3 1 3 8357.1264 -0.0008 0.0028 27. 4 1 3 4 0 4 11019.3919 0.0006 0.0028 28. 5 0 5 4 1 4 13156.9014 -0.0003 0.0028 29. 5 1 4 5 0 5 11519.3459 -0.0022 0.0028 30. 6 0 6 5 1 5 18016.9960 0.0009 0.0028 31. 6 1 5 6 0 6 12139.4456 0.0020 0.0028 / avg 32. 7 0 7 6 1 6 22925.7899 0.0008 0.0028 33. 7 1 6 7 0 7 12890.0134 0.0011 0.0028 / avg 34. 8 1 7 7 2 6 8843.0471 0.0010 0.0028 35. 8 1 7 8 0 8 13782.3440 -0.0011 0.0028 / avg ! ! mu_a ! 36. 1 1 0 0 0 0 14635.5006 0.0001 0.0028 37. 1 1 1 1 0 1 9974.3604 -0.0006 0.0028 / avg 38. 2 1 1 1 0 1 19296.6268 -0.0030 0.0028 / avg 39. 2 1 2 2 0 2 9792.5726 -0.0017 0.0028 40. 3 1 2 2 0 2 24050.8256 0.0013 0.0028 41. 3 1 3 3 0 3 9524.6563 0.0004 0.0028 42. 4 0 4 3 1 2 7251.1930 -0.0017 0.0028 43. 4 1 4 4 0 4 9176.3301 -0.0001 0.0028 44. 5 0 5 4 1 3 11313.8418 0.0013 0.0028 45. 5 1 5 5 0 5 8755.2186 0.0001 0.0028 46. 6 0 6 5 1 4 15252.8670 0.0016 0.0028 47. 6 1 6 6 0 6 8270.7724 0.0004 0.0028 48. 7 0 7 6 1 5 19057.1179 0.0004 0.0028 / avg 49. 7 1 7 7 0 7 7734.1236 0.0018 0.0028 50. 8 0 8 7 1 6 22714.4195 -0.0025 0.0028 / avg 51. 8 1 7 7 2 5 8526.4935 -0.0035 0.0028 52. 8 1 8 8 0 8 7157.8148 0.0023 0.0028 53. 9 1 8 8 2 6 13575.9004 0.0025 0.0028 ------------------------------------------------------------------------------------------------------ Sigma = 0.001950 53 Distinct lines in fit Sigma.w = 0.696486 45 Degrees of freedom A /MHz 12305.00007(57) LJK /mHz [ 0.] B /MHz 2330.57664(34) LKKJ/mHz [ 0.] C /MHz 2146.23454(32) LK /mHz [ 0.] DJ /kHz 0.7131(16) lJ /mHz [ 0.] DJK /kHz -2.543(16) lJK /mHz [ 0.] DK /kHz 73.01(23) lKJ /mHz [ 0.] dJ /kHz 0.13705(58) lK /mHz [ 0.] dK /kHz 2.45(15) PJ /microHz [ 0.] HJ / Hz [ 0.] PJJK /microHz [ 0.] HJK / Hz [ 0.] PJK /microHz [ 0.] HKJ / Hz [ 0.] PKJ /microHz [ 0.] HK / Hz [ 0.] PKKJ /microHz [ 0.] hJ / Hz [ 0.] PK /microHz [ 0.] hJK / Hz [ 0.] pJ /microHz [ 0.] hK / Hz [ 0.] pJJK /microHz [ 0.] LJ /mHz [ 0.] pJK /microHz [ 0.] LJJK/mHz [ 0.] pKKJ /microHz [ 0.] pK /microHz [ 0.] CORRELATION COEFFICIENTS, C.ij: A B C DJ DJK DK dJ dK A 1.0000 B 0.0367 1.0000 C 0.1625 -0.8686 1.0000 DJ 0.2089 0.7381 -0.3770 1.0000 DJK 0.4899 -0.2311 0.4209 0.0814 1.0000 DK 0.3471 0.1268 -0.0436 0.3075 -0.3699 1.0000 dJ 0.1187 0.4364 -0.4563 0.1662 -0.1161 0.3666 1.0000 dK -0.0779 0.9539 -0.9409 0.6075 -0.3443 0.0560 0.2898 1.0000 Mean value of |C.ij|, i.ne.j = 0.3479 Mean value of C.ij, i.ne.j = 0.0746 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 2 <0.05 ** 3 <0.10 *** 3 <0.15 *** 2 <0.20 ** 2 <0.25 ** 1 <0.30 * 3 <0.35 *** 3 <0.40 *** 2 <0.45 ** 2 <0.50 ** 0 <0.55 0 <0.60 1 <0.65 * 0 <0.70 1 <0.75 * 0 <0.80 0 <0.85 1 <0.90 * 1 <0.95 * 1 <1.00 * _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 34. 8 1 7 7 2 6 8843.0471 0.0010 0.9529 53. 9 1 8 8 2 6 13575.9004 0.0025 0.7138 35. 8 1 7 8 0 8 13782.3440 -0.0011 0.5974 50. 8 0 8 7 1 6 22714.4195 -0.0025 0.5412 mean of all values = 0.1509 WORST FITTING LINES (line number=(o-c)/error): 8= 2.5 51= -1.3 18= -1.2 38= -1.1 24= -1.0 53= 0.9 _______________________________________________________________________________