ASFIT version 29.V.2015 _______________________________________________________________________________ 2-chloroacrylonitrile, 35.Cl V15 = 1 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 6982.2447902109070128063 +- 0.0043208165834839459 B = 3152.1140121347116291872 +- 0.0035459096161958819 C = 2170.5742039124265829741 +- 0.0012484506913852155 DJ = 0.0010962483116127451 +- 0.0000008971787191154 DJK = -0.0035091122231491398 +- 0.0000037755126243924 DK = 0.0166688316620412086 +- 0.0000106808332100795 dJ = 0.0004504887566582771 +- 0.0000004881853538935 dK = 0.0022262633528603560 +- 0.0000048458802079235 HJ = 0.0000000026245594059 +- 0.0000000001381977700 HJK = 0.0000000015263150227 +- 0.0000000007891727304 HKJ = -0.0000000482702273849 +- 0.0000000034551151479 HK = 0.0000001562148744349 +- 0.0000000101768256152 hJ = 0.0000000012965549324 +- 0.0000000000712144000 hJK = 0.0000000092330177021 +- 0.0000000009333581262 hK = 0.0000000880472375269 +- 0.0000000048780079102 Deviation of fit = 0.099455 Weighted deviation of fit = 0.994549 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 30 9 21 29 9 20 175475.3570 0.1400 0.1000 2. 37 6 32 36 6 31 184642.8430 0.0058 0.1000 3. 38 5 34 37 5 33 184534.9930 -0.1260 0.1000 4. 39 4 35 38 4 34 188865.3500 -0.1526 0.1000 5. 40 2 38 39 2 37 184457.8380 -0.0421 0.1000 6. 40 3 37 39 3 36 188816.7030 0.0564 0.1000 7. 41 2 40 40 2 39 184447.1190 -0.0136 0.1000 8. 41 2 39 40 2 38 188793.8950 0.0248 0.1000 9. 42 2 41 41 2 40 188783.7810 0.0318 0.1000 10. 43 0 43 42 0 42 188778.3720 0.0397 0.1000 11. 44 15 30 43 15 29 246847.1690 -0.0681 0.1000 12. 45 7 38 44 7 37 228151.9480 -0.1565 0.1000 13. 45 24 21 44 24 20 244983.7150 0.0097 0.1000 14. 46 6 40 45 6 39 227989.3370 0.0637 0.1000 15. 47 5 42 46 5 41 227897.8960 0.0253 0.1000 16. 48 4 44 47 4 43 227848.0670 0.0630 0.1000 17. 49 3 46 48 3 45 227822.2020 -0.0572 0.1000 18. 49 22 28 48 22 27 268775.3370 -0.1630 0.1000 19. 50 2 48 49 2 47 227809.8360 -0.0393 0.1000 20. 51 1 50 50 1 49 227804.0030 0.0758 0.1000 21. 51 8 43 50 8 42 258514.3850 0.2391 0.1000 22. 51 11 41 50 11 40 267747.7740 0.0860 0.1000 23. 51 16 36 50 16 35 287594.6940 0.0044 0.1000 24. 52 0 52 51 0 51 227799.7200 -0.1013 0.1000 25. 52 7 45 51 7 44 258351.1350 0.0481 0.1000 26. 52 23 30 51 23 29 285407.9890 0.1556 0.1000 27. 53 6 47 52 6 46 258254.1330 0.0819 0.1000 28. 53 20 33 52 20 32 294326.7140 -0.0407 0.1000 29. 54 5 49 53 5 48 258197.6880 -0.1132 0.1000 30. 54 19 36 53 19 35 302016.7720 0.0901 0.1000 31. 55 5 51 54 5 50 258166.8540 0.0815 0.1000 32. 55 7 48 54 7 47 271308.9480 -0.0514 0.1000 33. 55 24 32 54 24 31 302039.2090 -0.0054 0.1000 34. 56 3 53 55 3 52 258150.8180 -0.0727 0.1000 35. 56 8 48 55 8 47 280065.2920 -0.0280 0.1000 36. 56 11 45 55 11 44 293788.5750 -0.0203 0.1000 37. 56 12 45 55 12 44 293785.9990 0.0131 0.1000 38. 57 2 55 56 2 54 258143.5250 0.1270 0.1000 39. 57 7 50 56 7 49 279950.1300 -0.0804 0.1000 40. 57 13 44 56 13 43 307943.2290 0.1752 0.1000 41. 57 13 44 56 13 43 307942.9840 -0.0698 0.1000 42. 57 15 42 56 15 41 321604.6280 0.0568 0.1000 43. 57 17 41 56 17 40 321070.1320 -0.0266 0.1000 44. 58 1 57 57 1 56 258139.8040 0.1701 0.1000 45. 58 6 52 57 6 51 279880.5680 0.0090 0.1000 46. 58 7 51 57 7 50 284271.3530 -0.0026 0.1000 47. 58 17 42 57 17 41 326058.3950 -0.0144 0.1000 48. 58 20 39 57 20 38 325047.9420 -0.0256 0.1000 49. 58 22 37 57 22 36 321750.9730 0.1678 0.1000 50. 59 0 59 58 0 58 258136.2960 -0.0150 0.1000 51. 59 5 54 58 5 53 279840.0940 0.0146 0.1000 52. 59 12 47 58 12 46 311310.2010 -0.1151 0.1000 53. 59 13 47 58 13 46 311306.3610 0.0501 0.1000 54. 59 14 45 58 14 44 321590.0760 0.1126 0.1000 55. 59 23 37 58 23 36 326476.9830 0.0114 0.1000 56. 59 23 36 58 23 35 326478.8510 -0.1505 0.1000 57. 59 25 35 58 25 34 324481.2680 -0.0695 0.1000 58. 60 4 56 59 4 55 279818.0840 0.0313 0.1000 59. 60 17 43 59 17 42 349623.6220 -0.0293 0.1000 60. 61 3 58 60 3 57 279807.1720 0.0001 0.1000 61. 61 8 53 60 8 52 301641.5710 0.0508 0.1000 62. 62 2 60 61 2 59 279802.3700 0.0536 0.1000 63. 62 7 55 61 7 54 301558.0660 -0.0642 0.1000 64. 63 1 62 62 1 61 279799.7840 -0.0314 0.1000 65. 63 6 57 62 6 56 301507.6080 0.0195 0.1000 66. 63 11 52 62 11 51 323708.5680 -0.0665 0.1000 67. 64 0 64 63 0 63 279796.8990 -0.0872 0.1000 68. 64 5 59 63 5 58 301478.7200 0.0924 0.1000 69. 64 10 54 63 10 53 323477.2460 -0.0891 0.1000 70. 65 4 61 64 4 60 301463.5500 0.0901 0.1000 71. 65 9 56 64 9 55 323326.2470 -0.2156 0.1000 72. 66 3 63 65 3 62 301456.5700 0.0158 0.1000 73. 66 8 58 65 8 57 323229.1700 -0.0325 0.1000 74. 67 2 65 66 2 64 301453.9910 0.0988 0.1000 75. 67 7 60 66 7 59 323168.1780 -0.0278 0.1000 76. 68 1 67 67 1 66 301452.5370 0.0391 0.1000 77. 68 6 62 67 6 61 323131.5470 -0.1925 0.1000 78. 68 7 61 67 7 60 327490.0020 -0.0914 0.1000 79. 68 11 57 67 11 56 345171.8690 0.0801 0.1000 80. 68 12 56 67 12 55 349706.3650 0.0875 0.1000 81. 69 0 69 68 0 68 301450.0810 -0.0484 0.1000 82. 69 5 64 68 5 63 323111.5910 -0.0057 0.1000 83. 69 9 60 68 9 59 340578.4940 -0.0711 0.1000 84. 69 10 59 68 10 58 345003.5970 0.0742 0.1000 85. 70 4 66 69 4 65 323101.7100 -0.1704 0.1000 86. 70 9 61 69 9 60 344892.3810 -0.0361 0.1000 87. 70 10 60 69 10 59 349311.0650 -0.0661 0.1000 88. 70 10 60 69 10 59 349311.0810 -0.0501 0.1000 89. 71 8 63 70 8 62 344820.9340 0.1901 0.1000 90. 72 7 65 71 7 64 344776.4110 0.0343 0.1000 91. 73 6 67 72 6 66 344750.8010 0.0576 0.1000 92. 74 0 74 73 0 73 323095.0570 -0.1029 0.1000 93. 74 5 69 73 5 68 344737.7300 0.1083 0.1000 94. 76 3 73 75 3 72 344731.5580 -0.0152 0.1000 95. 79 0 79 78 0 78 344731.5580 0.0597 0.1000 96. 17 16 2 16 15 1 224306.5900 0.0045 0.1000 97. 19 17 3 18 16 2 243605.6330 -0.1182 0.1000 98. 21 20 2 20 19 1 279956.7400 0.1568 0.1000 99. 21 20 2 20 19 1 279956.8380 0.2548 0.1000 100. 21 21 1 20 20 0 288473.3170 0.0501 0.1000 101. 22 18 5 21 17 4 268271.5930 0.0119 0.1000 102. 22 21 2 21 20 1 293853.3350 -0.1553 0.1000 103. 22 22 1 21 21 0 302363.1010 0.0484 0.1000 104. 23 15 9 22 14 8 247915.3590 -0.1111 0.1000 105. 23 17 7 22 16 6 265086.3000 -0.0467 0.1000 106. 23 22 2 22 21 1 307743.4320 -0.0771 0.1000 107. 24 18 7 23 17 6 279006.8550 -0.0325 0.1000 108. 24 23 2 23 22 1 321626.3180 0.0018 0.1000 109. 24 24 1 23 23 0 330120.5970 -0.0512 0.1000 110. 25 16 10 24 15 9 267193.1870 -0.0563 0.1000 111. 25 20 6 24 19 5 301459.7120 0.0357 0.1000 112. 26 18 9 25 17 8 289719.8450 0.0417 0.1000 113. 26 25 2 25 24 1 349369.0510 0.0423 0.1000 114. 27 22 6 26 21 5 329250.5660 -0.0828 0.1000 115. 28 19 10 27 18 9 308988.1950 0.2129 0.1000 116. 28 21 8 27 20 7 326093.6510 0.0590 0.1000 117. 28 24 5 27 23 4 351637.3160 -0.0519 0.1000 118. 29 16 14 28 15 13 288389.8130 -0.0626 0.1000 119. 29 23 7 28 22 6 348506.6550 0.0062 0.1000 120. 30 20 10 29 19 11 328247.6640 -0.1654 0.1000 121. 31 17 15 30 16 14 307643.8850 -0.0730 0.1000 122. 31 19 13 30 18 12 324982.1210 0.0508 0.1000 123. 31 21 11 30 20 10 342157.9370 0.0746 0.1000 124. 32 18 15 31 17 14 321624.5540 0.0434 0.1000 125. 32 19 14 31 18 13 330291.2410 -0.1595 0.1000 126. 34 20 15 33 19 14 349534.7610 -0.0938 0.1000 127. 36 16 20 35 15 21 324519.7600 0.1053 0.1000 128. 36 18 19 35 17 18 342566.5150 0.2521 0.1000 129. 36 19 18 35 18 17 351377.6220 -0.1025 0.1000 130. 37 18 20 36 17 19 347740.3170 -0.1754 0.1000 131. 38 15 23 37 14 24 324868.2840 -0.0199 0.1000 132. 38 17 21 37 16 22 343798.8160 -0.0226 0.1000 133. 39 14 25 38 13 26 321106.2620 0.1042 0.1000 134. 39 17 22 38 16 23 348815.9140 0.0750 0.1000 135. 51 10 41 50 11 40 267740.9300 -0.1702 0.1000 136. 56 12 45 55 11 44 293791.4410 0.0594 0.1000 137. 56 11 45 55 12 44 293783.1680 -0.0316 0.1000 138. 59 14 45 58 15 44 320932.0040 0.0584 0.1000 139. 52 30 22 52 29 23 248377.6650 -0.0708 0.1000 140. 54 30 24 54 29 25 247729.9220 0.0785 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 0.099455 140 Distinct lines in fit Sigma.w = 0.994549 125 Degrees of freedom A /MHz 6982.2447(43) LJK /mHz 0.0 B /MHz 3152.1140(35) LKKJ/mHz 0.0 C /MHz 2170.5742(12) LK /mHz 0.0 DJ /kHz 1.09624(89) lJ /mHz 0.0 DJK /kHz -3.5091(37) lJK /mHz 0.0 DK /kHz 16.668(10) lKJ /mHz 0.0 dJ /kHz 0.45048(48) lK /mHz 0.0 dK /kHz 2.2262(48) PJ /microHz 0.0 HJ / Hz 0.00262(13) PJJK /microHz 0.0 HJK / Hz 0.00152(78) PJK /microHz 0.0 HKJ / Hz -0.0482(34) PKJ /microHz 0.0 HK / Hz 0.156(10) PKKJ /microHz 0.0 hJ / Hz 0.001296(71) PK /microHz 0.0 hJK / Hz 0.00923(93) pJ /microHz 0.0 hK / Hz 0.0880(48) 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 0.0780 1.0000 C -0.1274 -0.3643 1.0000 DJ 0.0037 0.9501 -0.2179 1.0000 DJK 0.1073 -0.7274 0.3507 -0.7813 1.0000 DK 0.8022 0.3615 -0.2486 0.3164 -0.4512 1.0000 dJ 0.0354 0.9559 -0.4946 0.9473 -0.7917 0.3504 1.0000 dK 0.0497 0.8012 -0.4767 0.8275 -0.5792 0.2001 0.8373 1.0000 HJ -0.0061 0.8962 -0.2650 0.9748 -0.8254 0.3339 0.9414 0.8102 HJK -0.0110 -0.1458 0.0629 -0.0384 0.3062 -0.2764 -0.0889 0.2681 HKJ -0.1866 -0.3969 0.2152 -0.5131 0.6610 -0.5320 -0.4938 -0.4898 HK 0.6787 0.3322 -0.1977 0.3208 -0.5119 0.9544 0.3370 0.1871 hJ 0.0071 0.9015 -0.4020 0.9482 -0.8289 0.3488 0.9722 0.8039 hJK 0.0209 0.7773 -0.4184 0.8544 -0.6258 0.2060 0.8562 0.9613 hK -0.1691 0.4093 -0.1823 0.5516 -0.4043 -0.0694 0.5054 0.7159 HJ HJK HKJ HK hJ hJK hK HJ 1.0000 HJK -0.0568 1.0000 HKJ -0.5637 -0.3262 1.0000 HK 0.3431 -0.1846 -0.7013 1.0000 hJ 0.9832 -0.0840 -0.5526 0.3501 1.0000 hJK 0.8614 0.3459 -0.6134 0.2299 0.8547 1.0000 hK 0.6217 0.5782 -0.5561 -0.0172 0.5950 0.7684 1.0000 Mean value of |C.ij|, i.ne.j = 0.4726 Mean value of C.ij, i.ne.j = 0.1489 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 9 <0.05 ********* 6 <0.10 ****** 3 <0.15 *** 6 <0.20 ****** 6 <0.25 ****** 3 <0.30 *** 10 <0.35 ********** 6 <0.40 ****** 4 <0.45 **** 5 <0.50 ***** 4 <0.55 **** 7 <0.60 ******* 3 <0.65 *** 2 <0.70 ** 3 <0.75 *** 4 <0.80 **** 8 <0.85 ******** 5 <0.90 ***** 4 <0.95 **** 7 <1.00 ******* _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 95. 79 0 79 78 0 78 344731.5580 0.0597 0.6046 140. 54 30 24 54 29 25 247729.9220 0.0785 0.5730 1. 30 9 21 29 9 20 175475.3570 0.1400 0.5567 139. 52 30 22 52 29 23 248377.6650 -0.0708 0.5004 mean of all values = 0.1071 WORST FITTING LINES (line number=(o-c)/error): 99= 2.5 128= 2.5 21= 2.4 71= -2.2 115= 2.1 77= -1.9 89= 1.9 _______________________________________________________________________________