ASFIT version 19a.V.2020 _______________________________________________________________________________ n-butanol, TGt conformer _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 12467.7415597117524157511 +- 0.0006046211760547080 B = 2371.5177110614044977410 +- 0.0001005589392009880 C = 2189.4793994294855110638 +- 0.0001106197995009905 DJ = 0.0007562594175625388 +- 0.0000006645587245262 DJK = -0.0061802838715994879 +- 0.0000101281817585809 DK = 0.0602546232279127791 +- 0.0001122876597563152 dJ = 0.0001248396139415317 +- 0.0000001311436928633 dK = 0.0020631499762923363 +- 0.0000346215608711245 Deviation of fit = 0.002171 Weighted deviation of fit = 0.943700 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! AE-averaged transitions, Kawashima et al. J.Phys.Chem.A 125, 1166 (2021) ! 1/ only transitions with Ka <= 2 used in the fit ! 2/ measurement uncertainty set at that of the reported internal rotation fit ! ! mu_a ! 1. 2 0 2 1 0 1 9119.5310 0.0000 0.0023 2. 2 1 2 1 1 1 8939.9683 -0.0004 0.0023 3. 2 1 1 1 1 0 9304.0213 0.0005 0.0023 4. 3 0 3 2 0 2 13673.1569 0.0001 0.0023 5. 3 1 3 2 1 2 13408.4010 -0.0002 0.0023 6. 3 1 2 2 1 1 13954.4458 0.0018 0.0023 7. 3 2 2 2 2 1 13683.0637 0.0057 0.0023 8. 3 2 1 2 2 0 13692.8064 -0.0044 0.0023 9. 4 0 4 3 0 3 18219.4341 0.0006 0.0023 10. 4 1 4 3 1 3 17875.0009 0.0005 0.0023 11. 4 1 3 3 1 2 18602.9337 -0.0005 0.0023 12. 4 2 3 3 2 2 18242.0988 0.0020 0.0023 13. 4 2 2 3 2 1 18266.4570 -0.0011 0.0023 14.E 4 3 2 3 3 1 18249.0819 0.0264 0.0023--excl 15.E 4 3 1 3 3 0 18249.1529 -0.0251 0.0023--excl ! 16. 5 0 5 4 0 4 22755.9687 0.0006 0.0023 17. 5 1 5 4 1 4 22339.2033 0.0007 0.0023 18. 5 1 4 4 1 3 23248.8000 0.0006 0.0023 19. 5 2 4 4 2 3 22799.4393 0.0004 0.0023 20. 5 2 3 4 2 2 22848.0765 -0.0006 0.0023 21.E 5 3 3 4 3 2 22813.3807 0.0469 0.0023--excl 22.E 5 3 2 4 3 1 22813.7136 -0.0489 0.0023--excl ! ! mu_b ! 23. 1 1 1 0 0 0 14657.1738 -0.0008 0.0023 24. 1 1 0 1 0 1 10278.2083 -0.0013 0.0023 25. 2 1 2 1 0 1 19036.1494 0.0001 0.0023 26. 2 1 1 2 0 2 10462.6990 -0.0005 0.0023 27. 3 1 3 2 0 2 23325.0204 0.0009 0.0023 28.E 3 2 1 2 2 0 13692.8064 -0.0044 0.0023--excl /ed mu_a 29. 2 2 1 3 1 2 16333.4451 -0.0067 0.0023 30.? 2 2 0 3 1 3 17428.0244 0.0095 0.0023 >3*Err 31. 3 1 2 3 0 3 10743.9883 0.0017 0.0023 32. 4 0 4 3 1 3 8567.5696 -0.0012 0.0023 33. 3 2 2 4 1 3 11413.5767 0.0011 0.0023 34. 4 1 3 4 0 4 11127.4884 0.0010 0.0023 35. 5 0 5 4 1 4 13448.5388 0.0003 0.0023 36. 4 2 2 5 1 5 9173.0778 -0.0029 0.0023 37. 5 1 4 5 0 5 11620.3194 0.0007 0.0023 38. 6 0 6 5 1 5 18389.8043 0.0000 0.0023 39.E 5 3 3 6 2 4 23430.2820 -0.0462 0.0023--excl 40.E 5 3 2 6 2 5 23601.0022 0.0553 0.0023--excl 41. 6 1 5 6 0 6 12231.1567 0.0000 0.0023 42. 7 0 7 6 1 6 23380.1483 0.0005 0.0023 43.E 6 3 4 7 2 5 18766.7172 -0.0146 0.0023--excl 44.E 6 3 3 7 2 6 19073.6149 0.0245 0.0023--excl 45. 7 1 6 7 0 7 12969.9990 -0.0002 0.0023 46. 8 1 7 7 2 6 9115.7017 -0.0014 0.0023 47.E 7 3 5 8 2 6 14054.2466 -0.0038 0.0023--excl 48.E 7 3 4 8 2 7 14564.8297 0.0122 0.0023--excl 49. 8 1 7 8 0 8 13847.8012 0.0001 0.0023 50. 9 1 8 8 2 7 14449.1419 0.0000 0.0023 51.E 8 3 6 9 2 7 9280.5781 0.0002 0.0023--excl 52.E 8 3 5 9 2 8 10080.5965 0.0070 0.0023--excl 53. 9 1 8 9 0 9 14875.9622 -0.0009 0.0023 54. 10 1 9 9 2 8 19856.7786 -0.0007 0.0023 55. 10 1 10 9 2 7 9092.4042 0.0006 0.0023 56. 10 1 9 10 0 10 16065.6680 -0.0002 0.0023 57. 11 1 11 10 2 8 12209.6586 -0.0010 0.0023 58. 11 1 10 11 0 11 17427.0968 0.0004 0.0023 59. 12 1 11 12 0 12 18968.5752 0.0002 0.0023 ! ! mu_c ! 60. 1 1 0 0 0 0 14839.2024 -0.0013 0.0023 61. 1 1 1 1 0 1 10096.1782 -0.0024 0.0023 62. 2 1 1 1 0 1 19582.2288 -0.0016 0.0023 63. 2 1 2 2 0 2 9916.6191 0.0008 0.0023 64. 2 2 1 3 1 3 17425.5702 -0.0056 0.0023 65. 2 2 0 3 1 2 16335.8954 0.0045 0.0023 66. 3 1 3 3 0 3 9651.8631 0.0004 0.0023 67. 4 0 4 3 1 2 7475.4460 -0.0008 0.0023 68. 3 2 2 4 1 4 13233.6320 -0.0014 0.0023 69. 3 2 1 4 1 3 11425.7686 0.0011 0.0023 70. 4 1 4 4 0 4 9307.4301 0.0005 0.0023 71. 5 0 5 4 1 3 11628.4800 -0.0007 0.0023 72. 4 2 3 5 1 5 9136.5272 -0.0004 0.0023 73. 5 1 5 5 0 5 8890.6639 -0.0002 0.0023 74. 6 0 6 5 1 4 15660.1486 -0.0011 0.0023 75.E 5 3 3 6 2 5 23600.3318 -0.0435 0.0023--excl 76.E 5 3 2 6 2 4 23430.9546 0.0547 0.0023--excl 77. 6 1 6 6 0 6 8410.6797 -0.0003 0.0023 78. 7 0 7 6 1 5 19559.6696 -0.0015 0.0023 79.E 6 3 4 7 2 6 19071.8617 -0.0145 0.0023--excl 80.E 6 3 3 7 2 5 18768.4715 0.0256 0.0023--excl 81. 7 1 7 7 0 7 7878.2219 -0.0011 0.0023 82. 8 0 8 7 1 6 23315.2418 -0.0001 0.0023 83. 8 1 7 7 2 5 8810.5580 -0.0007 0.0023 84.E 7 3 5 8 2 7 14560.5324 -0.0027 0.0023--excl 85.E 7 3 4 8 2 6 14058.5451 0.0122 0.0023--excl 86. 8 1 8 8 0 8 7305.4252 -0.0008 0.0023 87. 9 1 8 8 2 6 13942.8574 0.0002 0.0023 88.E 8 3 6 9 2 8 10071.1777 0.0006 0.0023--excl 89.E 8 3 5 9 2 7 9289.9977 0.0074 0.0023--excl 90. 10 1 10 9 2 8 9883.0040 0.0012 0.0023 91. 10 1 9 9 2 7 19066.1812 0.0010 0.0023 92. 11 1 11 10 2 9 13385.6161 -0.0008 0.0023 93. 12 1 12 11 2 10 16785.8375 0.0008 0.0023 ------------------------------------------------------------------------------------------------------ Sigma = 0.002171 72 Distinct lines in fit Sigma.w = 0.943700 64 Degrees of freedom A /MHz 12467.74156(60) LJK /mHz [ 0.] B /MHz 2371.51771(10) LKKJ/mHz [ 0.] C /MHz 2189.47940(11) LK /mHz [ 0.] DJ /kHz 0.75626(66) lJ /mHz [ 0.] DJK /kHz -6.180(10) lJK /mHz [ 0.] DK /kHz 60.25(11) lKJ /mHz [ 0.] dJ /kHz 0.12484(13) lK /mHz [ 0.] dK /kHz 2.063(35) 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 0.2500 1.0000 C 0.3890 -0.1852 1.0000 DJ 0.5509 0.5252 0.4221 1.0000 DJK 0.5182 0.1622 0.4664 0.8309 1.0000 DK 0.8180 0.0094 0.1296 0.2672 0.1756 1.0000 dJ -0.1393 0.4819 -0.4534 -0.0727 -0.3139 -0.0762 1.0000 dK -0.0684 0.6776 -0.7601 0.0569 -0.1758 -0.0412 0.3087 1.0000 Mean value of |C.ij|, i.ne.j = 0.3331 Mean value of C.ij, i.ne.j = 0.1698 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 2 <0.05 ** 4 <0.10 **** 2 <0.15 ** 4 <0.20 **** 1 <0.25 * 1 <0.30 * 2 <0.35 ** 1 <0.40 * 1 <0.45 * 3 <0.50 *** 2 <0.55 ** 1 <0.60 * 0 <0.65 1 <0.70 * 0 <0.75 1 <0.80 * 2 <0.85 ** 0 <0.90 0 <0.95 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 93. 12 1 12 11 2 10 16785.8375 0.0008 0.5636 57. 11 1 11 10 2 8 12209.6586 -0.0010 0.5447 59. 12 1 11 12 0 12 18968.5752 0.0002 0.5151 mean of all values = 0.1111 WORST FITTING LINES (line number=(o-c)/error): 30= 4.2 29= -2.9 7= 2.5 64= -2.4 65= 2.0 8= -1.9 _______________________________________________________________________________