ASFIT version 19a.V.2020 _______________________________________________________________________________ n-propanol, Aa or TT conformer, ground vibrational state _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 26401.4764974393219745252 +- 0.0025350265485648334 B = 3802.1531789144214599219 +- 0.0003565902873607968 C = 3549.4583278831873940362 +- 0.0004838164905461915 DJ = 0.0009788248112188652 +- 0.0000026775694140950 DJK = -0.0006577073339374337 +- 0.0000579831830411016 DK = 0.1512803826900017412 +- 0.0005428756800322036 dJ = 0.0001254751077300517 +- 0.0000009388589714995 dK = -0.0063189912092134490 +- 0.0001570881489515189 HJ = -0.0000000273188744555 +- 0.0000000049569926021 HKJ = -0.0001326856510995219 +- 0.0000025061301897575 hJ = -0.0000000075759732997 +- 0.0000000017632298045 hK = 0.0003362441254898326 +- 0.0000185816956150952 Deviation of fit = 0.051455 Weighted deviation of fit = 1.060267 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! H.Dreizler and F.Scappini, Z. Naturforsch. 36A, 1187-1191 (1981) ! 1. 1 1 1 0 0 0 29950.8000 0.0321 0.0500 2. 1 1 0 1 0 1 22851.9100 0.0293 0.0500 3. 2 1 2 1 0 1 37049.7700 0.1334 0.0500 4. 3 1 3 2 1 2 21674.3200 -0.0297 0.0500 5.B 4 3 1 3 3 0 29410.1700 B -0.2074 0.1500 1.0E+00 29410.4104 6.B 4 3 2 3 3 1 29410.1700 B -0.2074 0.1500 1.0E+00 29410.3444 7. 4 2 3 3 2 2 29404.6500 0.0955 0.0500 8. 4 1 4 3 1 3 28896.6500 0.0491 0.0500 9. 4 0 4 3 0 3 29385.1100 -0.0123 0.0500 10. 5 1 4 4 1 3 37379.9400 -0.0255 0.0500 11. 5 1 5 4 1 4 36116.6500 -0.0649 0.0500 12. 5 0 5 4 1 4 15227.3900 0.0243 0.0500 13. 5 0 5 4 0 4 36715.4400 -0.0106 0.0500 14. 6 0 6 5 1 5 23145.8500 -0.0072 0.0500 15. 7 0 7 6 1 6 31153.9700 -0.0680 0.0500 16. 10 1 9 9 2 8 12125.5900 0.0094 0.0500 17. 11 1 10 10 2 9 20798.2800 -0.0281 0.0500 18. 12 1 11 11 2 10 29577.2500 -0.0270 0.0500 19. 13 1 12 12 2 11 38458.3100 -0.0375 0.0500 20. 16 2 14 15 3 13 8490.9200 -0.0006 0.0500 21. 17 2 15 16 3 14 16936.5700 0.0106 0.0500 ! 22. 3 2 2 4 1 3 37510.4600 -0.1045 0.0500 23. 4 2 3 5 1 4 29535.1200 -0.0335 0.0500 24. 5 2 4 6 1 5 21438.2500 -0.0833 0.0500 25. 6 2 5 7 1 6 13221.7100 -0.0325 0.0500 26. 8 0 8 7 1 7 39240.5600 0.0410 0.0500 27. 10 3 8 11 2 9 31632.3400 -0.0815 0.0500 28. 11 3 9 12 2 10 23850.2100 -0.0448 0.0500 29. 12 3 10 13 2 11 15959.5900 -0.0109 0.0500 ! 30. 2 1 1 2 0 2 23106.7500 0.0414 0.0500 31. 3 1 2 3 0 3 23492.9200 0.0320 0.0500 32. 4 1 3 4 0 4 24015.1500 0.0278 0.0500 33. 5 1 4 5 0 5 24679.6600 0.0229 0.0500 34. 6 1 5 6 0 6 25494.1100 -0.0145 0.0500 35. 7 1 6 7 0 7 26467.7200 0.0702 0.0500 36. 8 1 7 8 0 8 27610.4800 -0.0302 0.0500 37. 9 1 8 9 0 9 28933.9300 -0.1014 0.0500 38. 10 1 9 10 0 10 30450.2400 -0.0489 0.0500 39. 11 1 10 11 0 11 32171.7200 -0.0284 0.0500 40. 12 1 11 12 0 12 34110.8400 0.0169 0.0500 41. 13 1 12 13 0 13 36279.3400 -0.0186 0.0500 42.E 14 1 13 14 0 14 38688.5600 0.4940 0.0500--excl ! 43.E 15 1 14 15 1 15 30114.1000 4.3963 0.0500--excl /? 44.E 16 1 15 16 1 16 34062.0000 5.4972 0.0500--excl /? 45.E 17 1 16 17 1 17 38228.5300 5.7966 0.0500--excl /? ! ! IFPAN cavity FTMW ! 46. 1 0 1 0 0 0 7351.6088 0.0012 0.0020 ! 47. 2 1 2 1 1 1 14450.4753 -0.0010 0.0020 48. 2 0 2 1 0 1 14701.0839 0.0005 0.0020 49. 2 1 1 1 1 0 14955.9097 -0.0015 0.0020 ! 50. 4 0 4 3 1 3 7408.5151 -0.0009 0.0020 /avg ! 51. 1 1 1 2 0 2 7898.0796 0.0027 0.0020 /avg ! 52. 5 0 5 4 1 4 15227.3674 0.0017 0.0020 /avg ! ! IFPAN VDIx12 (all AE averaged, unless stated otherwise) ! 53. 10 1 10 9 0 9 89742.7250 -0.0340 0.0500 /AE unresolved 54. 11 1 11 10 0 10 95939.4927 -0.0415 0.0500 55. 12 1 12 11 0 11 102089.6216 -0.0454 0.0500 56. 13 1 13 12 0 12 108207.7733 -0.0305 0.0500 57. 14 1 14 13 0 13 114308.7787 0.0019 0.0500 58. 15 1 15 14 0 14 120407.1998 0.0487 0.0500 59. 16 1 16 15 0 15 126516.7618 0.0068 0.0500 ! 60. 15 0 15 14 1 14 96872.2859 -0.0081 0.0500 /AE unresolved 61. 17 0 17 16 1 16 113236.5554 0.0079 0.0500 62. 18 0 18 17 1 17 121340.8504 0.0392 0.0500 63. 19 0 19 18 1 18 129383.1961 0.0418 0.0500 64. 20 0 20 19 1 19 137358.8425 0.0839 0.0500 ! 65. 19 1 18 18 2 17 93569.3769 -0.0722 0.0500 66. 20 1 19 19 2 18 102988.0130 -0.0749 0.0500 67. 21 1 20 20 2 19 112447.6029 -0.0384 0.0500 ! 68. 4 2 3 3 1 2 96822.4473 -0.0283 0.0500 69. 5 2 4 4 1 3 103668.0949 0.1022 0.0500 70. 6 2 5 5 1 4 110387.2890 -0.0518 0.0500 71. 7 2 6 6 1 5 116981.1109 -0.0355 0.0500 ! 72. 6 2 4 5 1 5 114324.9306 -0.0418 0.0500 73. 7 2 5 6 1 6 122551.8368 0.0133 0.0500 ! 74. 18 2 17 18 1 18 90373.1356 0.0071 0.0500 75. 19 2 18 19 1 19 92873.9656 0.0436 0.0500 76. 20 2 19 20 1 20 95506.5063 0.0343 0.0500 77. 21 2 20 21 1 21 98268.9090 0.0060 0.0500 78. 22 2 21 22 1 22 101158.9583 0.0318 0.0500 ! 79.E 6 3 3 6 2 4 113511.9896 0.3587 0.0500--excl 80.E 7 3 4 7 2 5 113429.0557 0.4312 0.0500--excl 81.E 8 3 5 8 2 6 113305.4259 0.2408 0.0500--excl 82.E 9 3 6 9 2 7 113130.7757 0.1105 0.0500--excl 83. 11 3 8 11 2 9 112582.8728 0.0204 0.0500 84. 12 3 9 12 2 10 112186.5368 0.0414 0.0500 85. 13 3 10 13 2 11 111693.9803 0.0830 0.0500 86. 14 3 11 14 2 12 111095.5776 0.0645 0.0500 87. 17 3 14 17 2 15 108601.1432 0.0099 0.0500 88. 18 3 15 18 2 16 107529.1161 0.0351 0.0500 89. 19 3 16 19 2 17 106341.3584 0.0052 0.0500 ! 90.E 7 3 5 7 2 6 113690.6943 -0.5153 0.0500--excl 91.E 8 3 6 8 2 7 113740.5238 -0.2785 0.0500--excl 92.E 9 3 7 9 2 8 113811.1442 -0.1405 0.0500--excl 93. 10 3 8 10 2 9 113907.4469 -0.0853 0.0500 94. 11 3 9 11 2 10 114034.7718 -0.0214 0.0500 95. 12 3 10 12 2 11 114198.6216 -0.0175 0.0500 96. 13 3 11 13 2 12 114404.8599 -0.0510 0.0500 97. 14 3 12 14 2 13 114659.6612 -0.0020 0.0500 98. 15 3 13 15 2 14 114969.0913 -0.0148 0.0500 99. 16 3 14 16 2 15 115339.5135 -0.0329 0.0500 100. 17 3 15 17 2 16 115777.2931 -0.0354 0.0500 101. 18 3 16 18 2 17 116288.7361 -0.0387 0.0500 102. 19 3 17 19 2 18 116880.0090 -0.1194 0.0500 ! ! IFPAN WG-FTMW (all AE averaged) ! 103. 5 0 5 4 1 4 15227.3682 0.0025 0.0100 ! 104. 6 2 5 7 1 6 13221.7440 0.0015 0.0100 105. 7 2 5 8 1 8 14243.7981 -0.0007 0.0100 106. 8 2 6 9 1 9 8238.2854 -0.0062 0.0100 ! 107. 10 1 9 9 2 8 12125.5893 0.0087 0.0100 108. 12 1 12 11 2 9 8441.1172 0.0012 0.0100 109. 13 1 13 12 2 10 13489.7275 0.0082 0.0100 ! 110. 12 3 10 13 2 11 15959.5908 -0.0101 0.0100 111. 13 3 10 14 2 13 11734.0068 0.0297 0.0100 ! 112. 16 2 14 15 3 13 8490.9161 -0.0044 0.0100 113. 17 2 16 16 3 13 9046.0679 -0.0168 0.0100 114. 17 2 15 16 3 14 16936.5736 0.0143 0.0100 115. 18 2 17 17 3 14 15778.7901 0.0103 0.0100 ------------------------------------------------------------------------------------------------------ Sigma = 0.051455 103 Distinct lines in fit Sigma.w = 1.060267 91 Degrees of freedom A /MHz 26401.4765(25) LJK /mHz [ 0.] B /MHz 3802.15318(36) LKKJ/mHz [ 0.] C /MHz 3549.45833(48) LK /mHz [ 0.] DJ /kHz 0.9788(27) lJ /mHz [ 0.] DJK /kHz -0.658(58) lJK /mHz [ 0.] DK /kHz 151.28(54) lKJ /mHz [ 0.] dJ /kHz 0.12548(94) lK /mHz [ 0.] dK /kHz -6.32(16) PJ /microHz [ 0.] HJ / Hz -0.0273(50) PJJK /microHz [ 0.] HJK / Hz [ 0.] PJK /microHz [ 0.] HKJ / Hz -132.7(25) PKJ /microHz [ 0.] HK / Hz [ 0.] PKKJ /microHz [ 0.] hJ / Hz -0.0076(18) PK /microHz [ 0.] hJK / Hz [ 0.] pJ /microHz [ 0.] hK / Hz 336.(19) 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 0.6099 1.0000 C 0.3771 -0.1809 1.0000 DJ 0.2747 -0.1186 0.7328 1.0000 DJK 0.3038 -0.3219 0.5573 0.5557 1.0000 DK 0.3406 0.6480 -0.3764 -0.1438 -0.5547 1.0000 dJ 0.0722 0.2244 -0.3889 -0.0351 -0.1714 0.2029 1.0000 dK -0.0278 0.5997 -0.6538 -0.6282 -0.6887 0.6469 -0.1269 1.0000 HJ 0.1542 -0.2145 0.6432 0.9577 0.4540 -0.1141 0.0612 -0.6549 HKJ 0.4475 0.4324 -0.1908 0.0013 0.2350 0.5445 -0.1043 0.3843 hJ 0.0596 0.2771 -0.4280 -0.0935 -0.2741 0.2793 0.9751 -0.0080 hK -0.0782 0.5758 -0.6799 -0.6365 -0.8567 0.7120 0.0934 0.9329 HJ HKJ hJ hK HJ 1.0000 HKJ -0.0544 1.0000 hJ -0.0080 -0.0874 1.0000 hK -0.6076 0.2211 0.2203 1.0000 Mean value of |C.ij|, i.ne.j = 0.3684 Mean value of C.ij, i.ne.j = 0.0803 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 5 <0.05 ***** 8 <0.10 ******** 5 <0.15 ***** 4 <0.20 **** 6 <0.25 ****** 4 <0.30 **** 3 <0.35 *** 4 <0.40 **** 3 <0.45 *** 1 <0.50 * 1 <0.55 * 5 <0.60 ***** 7 <0.65 ******* 4 <0.70 **** 2 <0.75 ** 0 <0.80 0 <0.85 1 <0.90 * 1 <0.95 * 2 <1.00 ** _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 115. 18 2 17 17 3 14 15778.7901 0.0103 0.6042 114. 17 2 15 16 3 14 16936.5736 0.0143 0.5397 51. 1 1 1 2 0 2 7898.0796 0.0027 0.5337 78. 22 2 21 22 1 22 101158.9583 0.0318 0.5296 mean of all values = 0.1154 WORST FITTING LINES (line number=(o-c)/error): 111= 3.0 3= 2.7 102= -2.4 22= -2.1 69= 2.0 37= -2.0 _______________________________________________________________________________