ASFIT version 29.V.2015 _______________________________________________________________________________ 2-chloroacrylonitrile, 35.Cl v10 = 1 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 6970.6426726273766689701 +- 0.0120449098660983141 B = 3154.9097891192154747841 +- 0.0168628029708236746 C = 2166.2364999291230560630 +- 0.0019460134550642947 DJ = 0.0010819598045832381 +- 0.0000028966109258633 DJK = -0.0035357422185013140 +- 0.0000240425956807317 DK = 0.0165789863465140783 +- 0.0000256846438608405 dJ = 0.0004445111073172767 +- 0.0000014834518101019 dK = 0.0022336845876685498 +- 0.0000145195898543669 HJ = 0.0000000026330759978 +- 0.0000000005424701331 HJK = 0.0000000302603975568 +- 0.0000000110590443014 HKJ = -0.0000000946559445537 +- 0.0000000256817114756 HK = 0.0000001805753985286 +- 0.0000000189021420090 hJ = 0.0000000012959416929 +- 0.0000000002708793784 hJK = 0.0000000182440061764 +- 0.0000000043456077721 hK = 0.0000002297657755251 +- 0.0000000155703166611 Deviation of fit = 0.115169 Weighted deviation of fit = 1.151692 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 36 6 30 35 6 29 184627.3280 0.0833 0.1000 2. 40 0 40 39 0 39 175427.6060 0.1649 0.1000 3. 42 1 41 41 1 40 188439.5910 -0.0622 0.1000 4. 42 11 32 41 11 31 229287.4110 -0.0734 0.1000 5. 43 0 43 42 0 42 188412.4970 -0.0961 0.1000 6. 48 4 44 47 4 43 227491.4230 0.0433 0.1000 7. 49 3 46 48 3 45 227444.3580 -0.0442 0.1000 8. 50 2 48 49 2 47 227410.4910 -0.0071 0.1000 9. 51 1 50 50 1 49 227382.7420 -0.0649 0.1000 10. 51 5 46 50 5 45 244842.5780 0.1303 0.1000 11. 52 0 52 51 0 51 227356.6190 -0.1397 0.1000 12. 54 2 52 53 2 51 244711.4000 -0.0503 0.1000 13. 54 7 47 53 7 46 266619.3170 0.1911 0.1000 14. 55 1 54 54 1 53 244684.9000 -0.0415 0.1000 15. 55 6 49 54 6 48 266514.1740 0.0559 0.1000 16. 55 6 49 54 6 48 266514.1740 0.0559 0.1000 17. 56 0 56 55 0 55 244659.1460 -0.0514 0.1000 18. 56 14 43 55 14 42 303304.2880 0.2270 0.1000 19. 57 7 50 56 7 49 279555.6780 -0.0177 0.1000 20. 58 3 55 57 3 54 266360.4250 0.1006 0.1000 21. 58 3 55 57 3 54 266360.4250 0.1006 0.1000 22. 58 6 52 57 6 51 279465.5720 0.0121 0.1000 23. 58 7 51 57 7 50 283868.5230 -0.1299 0.1000 24. 59 2 57 58 2 56 266332.0440 -0.0786 0.1000 25. 59 2 57 58 2 56 266332.0440 -0.0786 0.1000 26. 59 5 54 58 5 53 279404.0190 -0.0559 0.1000 27. 60 1 59 59 1 58 266306.8230 0.0112 0.1000 28. 60 1 59 59 1 58 266306.8230 0.0112 0.1000 29. 60 4 56 59 4 55 279360.6400 -0.0298 0.1000 30. 60 9 51 59 9 50 301378.6410 -0.1220 0.1000 31. 61 4 57 60 4 56 283681.8270 -0.0831 0.1000 32. 61 8 53 60 8 52 301226.2900 -0.0239 0.1000 33. 62 2 60 61 2 59 279301.2920 -0.0253 0.1000 34. 62 7 55 61 7 54 301122.5820 -0.1143 0.1000 35. 63 1 62 62 1 61 279276.6350 0.0211 0.1000 36. 63 6 57 62 6 56 301051.3920 0.0514 0.1000 37. 63 11 52 62 11 51 323309.2310 -0.0749 0.1000 38. 64 0 64 63 0 63 279251.2990 -0.0050 0.1000 39. 64 1 63 63 1 62 283599.5070 0.2071 0.1000 40. 64 5 59 63 5 58 301001.1530 0.0075 0.1000 41. 64 10 54 63 10 53 323060.5010 -0.1240 0.1000 42. 65 4 61 64 4 60 300964.4830 0.0714 0.1000 43. 65 9 56 64 9 55 322890.5370 -0.2431 0.1000 44. 66 3 63 65 3 62 300935.7120 0.0643 0.1000 45. 66 8 58 65 8 57 322773.4380 -0.1308 0.1000 46. 66 14 52 65 14 51 350200.0230 0.2348 0.1000 47. 67 2 65 66 2 64 300910.9430 0.0986 0.1000 48. 67 7 60 66 7 59 322692.2050 0.2330 0.1000 49. 67 12 55 66 12 54 345003.5970 -0.2279 0.1000 50. 67 14 54 66 14 53 349647.5620 -0.1029 0.1000 51. 68 1 67 67 1 66 300886.9580 -0.0546 0.1000 52. 68 6 62 67 6 61 322634.3970 -0.0430 0.1000 53. 68 12 56 67 12 55 349278.3960 -0.0695 0.1000 54. 68 12 56 67 12 55 349278.3960 -0.0695 0.1000 55. 69 0 69 68 0 68 300862.0010 0.1203 0.1000 56. 69 10 59 68 10 58 344547.5570 -0.0373 0.1000 57. 70 9 61 69 9 60 344416.9710 0.1398 0.1000 58. 70 10 60 69 10 59 348847.4310 0.0964 0.1000 59. 71 3 68 70 3 67 322535.6840 -0.0422 0.1000 60. 71 8 63 70 8 62 344324.9590 0.1672 0.1000 61. 72 2 70 71 2 69 322512.4510 -0.1375 0.1000 62. 72 7 65 71 7 64 344259.7250 0.1751 0.1000 63. 73 1 72 72 1 71 322489.3240 -0.1647 0.1000 64. 73 6 67 72 6 66 344212.7910 0.1466 0.1000 65. 74 0 74 73 0 73 322464.6310 0.1575 0.1000 66. 74 5 69 73 5 68 344178.0220 0.1127 0.1000 67. 75 4 71 74 4 70 344150.6550 -0.0931 0.1000 68. 75 5 70 74 5 69 348494.0020 -0.0190 0.1000 69. 76 3 73 75 3 72 344127.5880 -0.0765 0.1000 70. 77 2 75 76 2 74 344105.7390 -0.2114 0.1000 71. 78 1 77 77 1 76 344083.5120 0.0410 0.1000 72. 79 0 79 78 0 78 344058.6300 0.1155 0.1000 73. 79 1 78 78 1 77 348401.2850 0.0868 0.1000 74. 79 1 78 78 1 77 348401.0100 -0.1882 0.1000 75. 18 16 3 17 15 2 229325.1590 -0.1400 0.1000 76. 18 18 1 17 17 0 246360.5030 0.0743 0.1000 77. 19 15 5 18 14 4 226165.0520 0.0539 0.1000 78. 19 17 3 18 16 2 243224.1890 0.0663 0.1000 79. 20 19 2 19 18 1 265626.5860 -0.0235 0.1000 80. 22 13 9 21 12 10 225008.9410 -0.0825 0.1000 81. 22 13 10 21 12 9 225008.9410 -0.0425 0.1000 82. 22 15 8 21 14 7 242236.2120 0.1054 0.1000 83. 22 18 5 21 17 4 267866.2750 -0.0507 0.1000 84. 22 20 3 21 19 2 284885.9990 -0.0242 0.1000 85. 22 21 2 21 20 1 293381.9640 0.0520 0.1000 86. 23 22 2 22 21 1 307249.6210 0.1165 0.1000 87. 24 14 11 23 13 10 244261.1020 0.0707 0.1000 88. 24 22 3 23 21 2 312628.5490 -0.1071 0.1000 89. 24 23 2 23 22 1 321109.9220 -0.0434 0.1000 90. 25 20 6 24 19 5 301008.9730 0.0171 0.1000 91. 25 23 3 24 22 2 326489.5220 0.0886 0.1000 92. 25 24 2 24 23 1 334963.0090 0.0316 0.1000 93. 25 25 1 24 24 0 343427.1760 -0.0678 0.1000 94. 26 22 5 25 21 4 323381.9780 -0.1123 0.1000 95. 27 19 8 26 18 9 303208.7340 -0.0193 0.1000 96. 27 21 7 26 20 6 320254.5080 -0.1551 0.1000 97. 28 23 6 27 22 5 342617.8970 0.1607 0.1000 98. 29 22 8 28 21 7 339491.7680 -0.0280 0.1000 99. 30 19 12 29 18 11 319227.9180 -0.0310 0.1000 100. 31 21 11 30 20 10 341682.1370 0.1079 0.1000 101. 33 19 15 32 18 14 335150.2020 0.0433 0.1000 102. 33 20 14 32 19 13 343772.3650 -0.0811 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 0.115169 102 Distinct lines in fit Sigma.w = 1.151692 87 Degrees of freedom A /MHz 6970.642(12) LJK /mHz 0.0 B /MHz 3154.909(16) LKKJ/mHz 0.0 C /MHz 2166.2364(19) LK /mHz 0.0 DJ /kHz 1.0819(28) lJ /mHz 0.0 DJK /kHz -3.535(24) lJK /mHz 0.0 DK /kHz 16.578(25) lKJ /mHz 0.0 dJ /kHz 0.4445(14) lK /mHz 0.0 dK /kHz 2.233(14) PJ /microHz 0.0 HJ / Hz 0.00263(54) PJJK /microHz 0.0 HJK / Hz 0.030(11) PJK /microHz 0.0 HKJ / Hz -0.094(25) PKJ /microHz 0.0 HK / Hz 0.180(18) PKKJ /microHz 0.0 hJ / Hz 0.00129(27) PK /microHz 0.0 hJK / Hz 0.0182(43) pJ /microHz 0.0 hK / Hz 0.229(15) 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 -0.3988 1.0000 C 0.1399 -0.5657 1.0000 DJ -0.5662 0.6496 -0.2131 1.0000 DJK 0.6334 0.1700 -0.1609 -0.4708 1.0000 DK 0.5057 -0.6653 0.3298 -0.2279 -0.3263 1.0000 dJ -0.5740 0.7136 -0.3571 0.9877 -0.4286 -0.2766 1.0000 dK -0.0052 0.6012 -0.3050 0.7199 0.1565 -0.2719 0.7199 1.0000 HJ -0.5815 0.2110 -0.0491 0.7254 -0.7893 0.1405 0.7032 0.2341 HJK 0.2446 0.3749 -0.2015 -0.0132 0.6849 -0.5019 0.0138 0.4501 HKJ 0.5196 -0.2857 0.0986 -0.4074 0.2835 0.3666 -0.4079 -0.1893 HK 0.1525 -0.2612 0.1395 0.0298 -0.2982 0.5255 0.0038 -0.0837 hJ -0.5901 0.2402 -0.1063 0.7254 -0.7768 0.1192 0.7133 0.2337 hJK -0.0746 0.5803 -0.2915 0.5078 0.2863 -0.4880 0.5230 0.7767 hK 0.2886 0.3661 -0.2405 0.2159 0.4786 -0.2253 0.2327 0.6525 HJ HJK HKJ HK hJ hJK hK HJ 1.0000 HJK -0.6129 1.0000 HKJ -0.0884 -0.4653 1.0000 HK -0.0043 0.1502 -0.5400 1.0000 hJ 0.9978 -0.6045 -0.0914 -0.0146 1.0000 hJK -0.0723 0.8252 -0.6431 0.2070 -0.0657 1.0000 hK 0.0279 0.5075 0.0013 -0.1086 0.0364 0.6390 1.0000 Mean value of |C.ij|, i.ne.j = 0.3671 Mean value of C.ij, i.ne.j = 0.0626 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 11 <0.05 *********** 7 <0.10 ******* 6 <0.15 ****** 6 <0.20 ****** 13 <0.25 ************* 9 <0.30 ********* 3 <0.35 *** 5 <0.40 ***** 3 <0.45 *** 5 <0.50 ***** 8 <0.55 ******** 6 <0.60 ****** 7 <0.65 ******* 3 <0.70 *** 7 <0.75 ******* 3 <0.80 *** 1 <0.85 * 0 <0.90 0 <0.95 2 <1.00 ** _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 4. 42 11 32 41 11 31 229287.4110 -0.0734 0.7222 18. 56 14 43 55 14 42 303304.2880 0.2270 0.6387 93. 25 25 1 24 24 0 343427.1760 -0.0678 0.6021 mean of all values = 0.1471 WORST FITTING LINES (line number=(o-c)/error): 43= -2.4 46= 2.3 48= 2.3 49= -2.3 18= 2.3 70= -2.1 39= 2.1 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