ASFIT version 29.V.2015 _______________________________________________________________________________ 2-chloroacrylonitrile, 35.Cl v11 = 2 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 6985.7687793958984912024 +- 0.0099799049553238404 B = 3166.6034865178617110359 +- 0.0271567009271862191 C = 2167.7219943878894810041 +- 0.0021439595683924607 DJ = 0.0011221520304733278 +- 0.0000030984624352722 DJK = -0.0035842187039721893 +- 0.0000221261081517908 DK = 0.0165015477955232394 +- 0.0000309291705498996 dJ = 0.0004646829538880924 +- 0.0000015818358501410 dK = 0.0025567831705794824 +- 0.0000153862971406772 HJ = 0.0000000034642980173 +- 0.0000000004551923814 HKJ = -0.0000000561041146154 +- 0.0000000191409875365 HK = 0.0000001711071725617 +- 0.0000000233250740449 hJ = 0.0000000017166213096 +- 0.0000000002283295430 hJK = 0.0000000162002458303 +- 0.0000000028336899175 hK = 0.0000000576611300368 +- 0.0000000139400147483 Deviation of fit = 0.118240 Weighted deviation of fit = 1.182398 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 37 1 36 36 1 35 166951.3840 0.0920 0.1000 2. 38 0 38 37 0 37 166897.3190 0.0334 0.1000 3. 41 2 39 40 2 38 188665.6970 -0.1764 0.1000 4. 42 1 41 41 1 40 188608.4330 0.1134 0.1000 5. 43 0 43 42 0 42 188555.0730 -0.0032 0.1000 6. 46 6 40 45 6 39 227996.9810 -0.2173 0.1000 7. 47 5 42 46 5 41 227861.0290 0.0504 0.1000 8. 48 4 44 47 4 43 227764.9880 -0.0379 0.1000 9. 51 1 50 50 1 49 227578.5930 0.0013 0.1000 10. 52 0 52 51 0 51 227526.1040 -0.0239 0.1000 11. 52 7 45 51 7 44 258368.3230 0.1067 0.1000 12. 53 3 50 52 3 49 245002.6170 -0.1300 0.1000 13. 53 6 47 52 6 46 258226.4740 -0.1272 0.1000 14. 55 1 54 54 1 53 244892.8920 0.1172 0.1000 15. 55 5 51 54 5 50 258046.5580 -0.1145 0.1000 16. 55 7 48 54 7 47 271311.6200 0.1697 0.1000 17. 56 0 56 55 0 55 244840.5660 0.0527 0.1000 18. 56 11 45 55 11 44 293926.6750 -0.1085 0.1000 19. 56 12 45 55 12 44 293924.7160 -0.1680 0.1000 20. 58 6 52 57 6 51 279827.7380 -0.0215 0.1000 21. 58 7 51 57 7 50 284259.1460 0.0877 0.1000 22. 60 4 56 59 4 55 279671.4960 -0.1237 0.1000 23. 60 5 55 59 5 54 284063.7550 0.0008 0.1000 24. 60 9 51 59 9 50 301831.0030 0.1588 0.1000 25. 61 3 58 60 3 57 279613.0300 0.0889 0.1000 26. 61 8 53 60 8 52 301654.6410 0.1768 0.1000 27. 61 10 51 60 10 50 310664.7020 0.1059 0.1000 28. 62 2 60 61 2 59 279559.9450 0.1686 0.1000 29. 62 7 55 61 7 54 301526.1970 0.0504 0.1000 30. 63 1 62 62 1 61 279508.2380 -0.2733 0.1000 31. 63 6 57 62 6 56 301429.5950 0.0651 0.1000 32. 64 0 64 63 0 63 279456.5240 0.0255 0.1000 33. 64 5 59 63 5 58 301353.5130 -0.1270 0.1000 34. 64 10 54 63 10 53 323553.6150 0.1553 0.1000 35. 65 4 61 64 4 60 301290.8410 -0.0239 0.1000 36. 65 9 56 64 9 55 323360.1410 0.1212 0.1000 37. 66 3 63 65 3 62 301236.0060 0.2244 0.1000 38. 66 8 58 65 8 57 323218.1980 -0.1581 0.1000 39. 67 7 60 66 7 59 323111.5910 -0.0860 0.1000 40. 68 1 67 67 1 66 301133.9710 0.0592 0.1000 41. 68 6 62 67 6 61 323028.4230 -0.1515 0.1000 42. 68 11 57 67 11 56 345268.2710 0.1240 0.1000 43. 68 12 56 67 12 55 349837.9440 0.0312 0.1000 44. 69 5 64 68 5 63 322961.0410 0.0013 0.1000 45. 69 10 59 68 10 58 345057.9340 -0.0998 0.1000 46. 69 11 58 68 11 57 349561.8380 0.0626 0.1000 47. 70 4 66 69 4 65 322903.1420 -0.1587 0.1000 48. 70 9 61 69 9 60 344903.0710 -0.0008 0.1000 49. 70 10 60 69 10 59 349361.2610 -0.0076 0.1000 50. 71 3 68 70 3 67 322851.1620 0.0561 0.1000 51. 71 8 63 70 8 62 344786.0840 -0.0483 0.1000 52. 72 2 70 71 2 69 322801.2600 -0.0054 0.1000 53. 72 7 65 71 7 64 344695.2720 -0.1723 0.1000 54. 73 1 72 72 1 71 322751.3340 -0.0118 0.1000 55. 73 6 67 72 6 66 344622.5880 -0.0673 0.1000 56. 74 0 74 73 0 73 322699.3820 -0.0806 0.1000 57. 74 5 69 73 5 68 344561.6470 -0.0377 0.1000 58. 75 4 71 74 4 70 344508.1120 0.1023 0.1000 59. 76 3 73 75 3 72 344458.1330 -0.0712 0.1000 60. 77 2 75 76 2 74 344409.7500 0.1192 0.1000 61. 77 3 74 76 3 73 348778.7780 0.2005 0.1000 62. 78 1 77 77 1 76 344360.2190 -0.0098 0.1000 63. 79 0 79 78 0 78 344308.3070 -0.0591 0.1000 64. 17 16 2 16 15 1 224439.3330 -0.0855 0.1000 65. 18 15 4 17 14 3 221283.8850 0.0148 0.1000 66. 18 18 1 17 17 0 246898.7880 0.1159 0.1000 67. 19 15 5 18 14 4 226667.6150 0.0193 0.1000 68. 19 17 3 18 16 2 243759.6440 -0.1307 0.1000 69. 21 21 1 20 20 0 288632.0410 -0.0578 0.1000 70. 22 20 3 21 19 2 285513.1000 -0.0416 0.1000 71. 22 21 2 21 20 1 294025.7780 -0.0089 0.1000 72. 22 22 1 21 21 0 302530.1340 0.0282 0.1000 73. 23 15 9 22 14 8 248131.2590 -0.0637 0.1000 74. 23 22 2 22 21 1 307924.0360 0.0292 0.1000 75. 24 20 5 23 19 4 296292.0620 0.0190 0.1000 76. 24 23 2 23 22 1 321815.2700 0.1382 0.1000 77. 24 24 1 23 23 0 330304.4630 -0.0428 0.1000 78. 25 15 11 24 14 10 258795.0650 0.2487 0.1000 79. 25 20 6 24 19 5 301677.2130 -0.0371 0.1000 80. 26 21 6 25 20 5 315584.3280 -0.0049 0.1000 81. 26 25 2 25 24 1 349574.7580 -0.0781 0.1000 82. 27 15 13 26 14 12 269388.3200 0.0097 0.1000 83. 27 15 13 26 14 12 269388.4260 0.1157 0.1000 84. 27 20 8 26 19 7 312435.1970 -0.2129 0.1000 85. 27 21 7 26 20 6 320966.9350 0.0257 0.1000 86. 27 22 6 26 21 5 329484.5070 0.0599 0.1000 87. 28 21 8 27 20 7 326345.2690 -0.0252 0.1000 88. 28 23 6 27 22 5 343377.5370 0.2205 0.1000 89. 28 24 5 27 23 4 351874.4750 -0.1287 0.1000 90. 29 16 14 28 15 13 288667.7670 -0.1504 0.1000 91. 29 23 7 28 22 6 348761.9210 0.0895 0.1000 92. 31 21 11 30 20 10 342447.4790 0.1588 0.1000 93. 31 22 10 30 21 9 350993.0480 -0.0714 0.1000 94. 32 21 12 31 20 11 347800.5490 -0.1297 0.1000 95. 54 7 47 53 8 46 266996.5180 0.0794 0.1000 96. 56 11 45 55 12 44 293922.8520 -0.0458 0.1000 97. 65 14 51 64 15 50 346572.0930 -0.0780 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 0.118240 97 Distinct lines in fit Sigma.w = 1.182398 83 Degrees of freedom A /MHz 6985.7687(99) LJK /mHz 0.0 B /MHz 3166.603(27) LKKJ/mHz 0.0 C /MHz 2167.7219(21) LK /mHz 0.0 DJ /kHz 1.1221(30) lJ /mHz 0.0 DJK /kHz -3.584(22) lJK /mHz 0.0 DK /kHz 16.501(30) lKJ /mHz 0.0 dJ /kHz 0.4646(15) lK /mHz 0.0 dK /kHz 2.556(15) PJ /microHz 0.0 HJ / Hz 0.00346(45) PJJK /microHz 0.0 HJK / Hz 0.0 PJK /microHz 0.0 HKJ / Hz -0.056(19) PKJ /microHz 0.0 HK / Hz 0.171(23) PKKJ /microHz 0.0 hJ / Hz 0.00171(22) PK /microHz 0.0 hJK / Hz 0.0162(28) pJ /microHz 0.0 hK / Hz 0.057(13) 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 DK dJ dK A 1.0000 B -0.4659 1.0000 C 0.2684 -0.6890 1.0000 DJ -0.3722 0.3785 -0.2033 1.0000 DJK 0.0902 0.6059 -0.4199 -0.4184 1.0000 DK 0.6909 -0.7852 0.4995 -0.0338 -0.6373 1.0000 dJ -0.4120 0.4924 -0.3703 0.9835 -0.3139 -0.1344 1.0000 dK -0.0691 0.1785 -0.1411 0.9051 -0.4077 0.1629 0.8709 1.0000 HJ -0.3534 0.3155 -0.1955 0.8951 -0.4113 -0.0230 0.8838 0.8101 HKJ 0.3049 0.4815 -0.3327 -0.3040 0.9102 -0.4306 -0.2271 -0.1715 HK 0.4332 -0.6982 0.4460 0.0337 -0.7448 0.9110 -0.0562 0.0897 hJ -0.3773 0.3794 -0.2841 0.8848 -0.3522 -0.0808 0.8918 0.7871 hJK -0.2086 0.0260 -0.0428 0.8808 -0.6459 0.2458 0.8355 0.8874 hK -0.0226 0.3875 -0.2903 0.4114 0.1618 -0.1754 0.4392 0.4779 HJ HKJ HK hJ hJK hK HJ 1.0000 HKJ -0.3794 1.0000 HK 0.0934 -0.6838 1.0000 hJ 0.9948 -0.3375 0.0431 1.0000 hJK 0.9329 -0.5239 0.3085 0.9060 1.0000 hK 0.6874 0.1825 -0.2022 0.7055 0.5157 1.0000 Mean value of |C.ij|, i.ne.j = 0.4411 Mean value of C.ij, i.ne.j = 0.1239 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 7 <0.05 ******* 6 <0.10 ****** 2 <0.15 ** 7 <0.20 ******* 5 <0.25 ***** 3 <0.30 *** 7 <0.35 ******* 9 <0.40 ********* 10 <0.45 ********** 5 <0.50 ***** 2 <0.55 ** 0 <0.60 3 <0.65 *** 5 <0.70 ***** 2 <0.75 ** 2 <0.80 ** 2 <0.85 ** 7 <0.90 ******* 5 <0.95 ***** 2 <1.00 ** _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 97. 65 14 51 64 15 50 346572.0930 -0.0780 0.7240 63. 79 0 79 78 0 78 344308.3070 -0.0591 0.5563 81. 26 25 2 25 24 1 349574.7580 -0.0781 0.5082 mean of all values = 0.1443 WORST FITTING LINES (line number=(o-c)/error): 30= -2.7 78= 2.5 37= 2.2 88= 2.2 6= -2.2 84= -2.1 61= 2.0 _______________________________________________________________________________