ASFIT version 1.XII.2010 _______________________________________________________________________________ CHLOROACETONITRILE (CMW from Z.Naturforsch. 42a,495,1987) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-S, representation-I.r : A = 25271.3583876435113779735 +- 0.0045033465689319841 B = 3150.7489720862422473147 +- 0.0010215117222441904 C = 2848.4760410983544716146 +- 0.0013037864269892477 DJ = 0.0016987669285703304 +- 0.0000010575999215460 DJK = -0.0536898183410407376 +- 0.0000069561493800297 DK = 0.7487427395368271288 +- 0.0000417497168357487 d1 = -0.0003487258063184418 +- 0.0000001296575498593 d2 = -0.0000115940500911458 +- 0.0000001182042276962 HJ = 0.0000000053878662957 +- 0.0000000004360619733 HJK = -0.0000000900565855490 +- 0.0000000052350934618 HKJ = -0.0000036249367886601 +- 0.0000000094793055522 HK = 0.0000668749195480561 +- 0.0000001280727939555 h1 = 0.0000000014024947415 +- 0.0000000000191102516 h2 = 0.0000000002103636691 +- 0.0000000000522415638 h3 = 0.0000000000299365368 +- 0.0000000000014372278 LJ = -0.0000000000001657175 +- 0.0000000000000619131 LJJK= 0.0000000000023058900 +- 0.0000000000015798097 LJK = -0.0000000000037464162 +- 0.0000000000017326695 LKKJ= 0.0000000003679348771 +- 0.0000000000069355350 l2 = -0.0000000000000134015 +- 0.0000000000000055960 l4 = -0.0000000000000004728 +- 0.0000000000000001425 PJJK = -0.0000000000000002984 +- 0.0000000000000001545 Deviation of fit = 0.079044 Weighted deviation of fit = 0.818675 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 1 1 0 1 0 1 22422.2950 0.0554 0.0380 2. 2 1 1 1 1 0 12300.8820 0.0098 0.0380 3. 1 1 1 2 0 2 10124.6950 0.0442 0.0380 4. 3 0 3 2 0 2 17985.1630 -0.0240 0.0380 5. 4 2 2 3 2 1 24026.4960 -0.0334 0.0380 6. 5 0 5 4 1 4 9134.8940 -0.0004 0.0380 7. 6 0 6 5 1 5 15794.4570 0.0105 0.0380 8. 7 2 6 8 1 7 13488.2430 -0.0825 0.0380 9. 14 5 10 13 4 9 284220.6510 -0.0432 0.1000 10. 14 5 9 13 4 10 284223.3410 0.1078 0.1000 11. 17 4 14 16 3 13 257200.3130 -0.0945 0.1000 12. 17 4 13 16 3 14 257740.6250 -0.0124 0.1000 13. 23 4 20 22 3 19 290632.8530 -0.0806 0.1000 14. 27 2 25 26 2 24 165435.3150 0.1105 0.1000 15. 27 3 24 26 3 23 164054.5000 0.0403 0.1000 16. 28 5 24 27 5 23 168378.4340 -0.0585 0.1000 17. 28 4 25 27 4 24 168529.6350 -0.0688 0.1000 18. 28 7 22 27 7 21 168221.4310 -0.0110 0.1000 19. 28 9 19 27 9 18 168223.7020 -0.0735 0.1000 20. 28 12 16 27 12 15 168348.8300 -0.0198 0.1000 21. 28 15 13 27 15 12 168558.0340 0.0110 0.1000 22. 28 19 9 27 19 8 168932.1160 0.0199 0.1000 23. 28 20 8 27 20 7 169040.4610 -0.0108 0.1000 24. 35 4 31 34 4 30 211801.5210 0.0681 0.1000 25. 35 4 32 34 4 31 210769.2140 0.0153 0.1000 26. 35 5 30 34 5 29 210757.4240 0.0364 0.1000 27. 35 8 28 34 8 27 210280.5370 0.0276 0.1000 28. 35 10 25 34 10 24 210288.9880 -0.0154 0.1000 29. 35 15 20 34 15 19 210625.9120 0.0672 0.1000 30. 35 19 16 34 19 15 211079.8050 -0.0144 0.1000 31. 35 21 14 34 21 13 211353.4390 0.0333 0.1000 32. 35 23 12 34 23 11 211654.9960 0.1001 0.1000 33. 36 2 35 35 2 34 212299.0020 -0.1000 0.1000 34. 36 2 34 35 3 33 168440.0950 -0.1578 0.1000 35. 40 24 16 39 24 15 241983.4150 0.0028 0.1000 36. 40 27 13 39 27 12 242573.7650 -0.1124 0.1000 37. 40 28 12 39 28 11 242784.5800 -0.0390 0.1000 38. 42 3 39 41 3 38 257236.1650 0.0340 0.1000 39. 43 3 41 42 2 40 284439.7500 0.0103 0.1000 40. 43 4 40 42 4 39 258733.6840 0.0051 0.1000 41. 43 5 39 42 5 38 259044.6740 0.0315 0.1000 42. 43 6 38 42 6 37 258748.0830 -0.0011 0.1000 43. 43 6 37 42 6 36 258790.1130 -0.0308 0.1000 44. 43 7 37 42 7 36 258504.6870 0.0716 0.1000 45. 43 7 36 42 7 35 258506.7160 -0.0502 0.1000 46. 43 8 36 42 8 35 258372.7920 0.0827 0.1000 47. 43 9 35 42 9 34 258314.8470 0.0195 0.1000 48. 43 10 33 42 10 32 258305.4870 0.0366 0.1000 49. 43 11 32 42 11 31 258330.3590 0.0597 0.1000 50. 43 12 31 42 12 30 258380.8900 -0.0914 0.1000 51. 43 13 30 42 13 29 258452.3500 0.0843 0.1000 52. 43 14 29 42 14 28 258540.8350 0.1057 0.1000 53. 43 15 28 42 15 27 258644.0710 0.0336 0.1000 54. 43 16 27 42 16 26 258760.5310 -0.0077 0.1000 55. 43 17 26 42 17 25 258889.0260 0.0006 0.1000 56. 44 1 43 43 1 42 258380.0510 0.0572 0.1000 57. 44 2 43 43 2 42 258004.2780 -0.0631 0.1000 58. 44 3 42 43 2 41 287505.2820 0.0626 0.1000 59. 44 25 19 43 25 18 266299.0890 -0.0091 0.1000 60. 44 27 17 43 27 16 266737.7830 -0.0188 0.1000 61. 45 0 45 44 1 44 258522.3270 -0.0492 0.1000 62. 45 0 45 44 0 44 258594.4750 -0.0407 0.1000 63. 45 1 45 44 1 44 258581.7530 -0.1097 0.1000 64. 45 1 45 44 0 44 258653.9220 -0.0803 0.1000 65. 45 3 43 44 2 42 290730.8040 -0.0235 0.1000 66. 47 5 43 46 5 42 283197.3290 0.0539 0.1000 67. 47 19 28 46 19 27 283194.8350 0.0429 0.1000 68. 47 20 27 46 20 26 283366.9860 0.0263 0.1000 69. 47 21 26 46 21 25 283549.7190 0.0883 0.1000 70. 47 22 25 46 22 24 283742.3820 0.0576 0.1000 71. 47 25 22 46 25 21 284376.8360 0.1271 0.1000 72. 47 26 21 46 26 20 284605.8630 -0.0191 0.1000 73. 47 27 20 46 27 19 284843.2530 -0.2080 0.1000 74. 47 28 19 46 28 18 285089.4670 0.2576 0.1000 75. 48 2 46 47 2 45 287257.3240 -0.1196 0.1000 76. 48 4 45 47 4 44 288398.0560 0.0518 0.1000 77. 48 7 41 47 7 40 288648.7210 0.0136 0.1000 78. 48 7 42 47 7 41 288640.1310 0.0456 0.1000 79. 48 14 34 47 14 33 288508.9890 0.0877 0.1000 80. 48 16 32 47 16 31 288741.1390 -0.0582 0.1000 81. 49 1 48 48 1 47 286592.1210 -0.0479 0.1000 82. 49 2 48 48 1 47 287546.2900 -0.1049 0.1000 83. 49 4 46 48 4 45 294295.0200 0.0322 0.1000 84. 49 7 43 48 7 42 294669.8260 -0.0543 0.1000 85. 49 9 41 48 9 40 294339.7980 0.0468 0.1000 86. 49 10 39 48 10 38 294296.7530 -0.0224 0.1000 87. 49 11 38 48 11 37 294301.4820 -0.0740 0.1000 88. 49 12 37 48 12 36 294341.5200 -0.0262 0.1000 89. 49 13 36 48 13 35 294409.0850 0.0939 0.1000 90. 49 14 35 48 14 34 294498.8560 0.0054 0.1000 91. 49 15 34 48 15 33 294607.7590 0.0506 0.1000 92. 49 16 33 48 16 32 294733.2300 0.0669 0.1000 93. 50 0 50 49 0 49 286932.9510 -0.0073 0.1000 94. 50 0 50 49 1 49 286905.7160 0.1024 0.1000 95. 50 1 50 49 0 49 286955.3980 -0.0478 0.1000 96. 50 1 50 49 1 49 286928.1180 0.0169 0.1000 97. 51 6 45 50 6 44 307357.8600 -0.0569 0.1000 98. 51 15 36 50 15 35 306584.8010 -0.0300 0.1000 99. 51 20 31 50 20 30 307370.1090 -0.0650 0.1000 100. 51 24 27 50 24 26 308218.0520 -0.0839 0.1000 101. 51 25 26 50 25 25 308455.7290 -0.0579 0.1000 102. 52 3 50 51 3 49 308332.6550 -0.0842 0.1000 103. 52 14 38 51 14 37 312460.7660 -0.0555 0.1000 104. 52 19 33 51 19 32 313179.7650 -0.1258 0.1000 105. 55 5 51 54 5 50 331229.1670 0.0828 0.1000 106. 55 6 50 54 6 49 331290.5450 0.0740 0.1000 107. 55 16 39 54 16 38 330653.2150 0.0244 0.1000 108. 55 20 35 54 20 34 331345.7350 0.0463 0.1000 109. 59 1 58 59 0 59 283651.4930 -0.0004 0.1000 110. 58 2 57 58 1 58 278638.8660 0.0710 0.1000 111. 59 2 58 59 1 59 283815.9970 -0.0746 0.1000 112. 65 3 62 65 2 63 246080.1490 -0.1059 0.1000 113. 67 3 64 67 2 65 258576.9980 0.0465 0.1000 114. 38 4 35 38 3 36 165300.1020 0.1220 0.1000 115. 62 4 59 62 3 60 243731.6740 0.1581 0.1000 116. 48 5 43 48 4 44 165280.6950 0.1470 0.1000 117. 72 5 68 72 4 69 265542.7190 -0.2843 0.1000 118. 75 5 71 75 4 72 278903.3150 0.1477 0.1000 119. 29 6 24 29 5 25 243751.6770 0.0413 0.1000 120. 29 6 23 29 5 24 243692.1810 0.0060 0.1000 121. 33 6 27 33 5 28 242908.3500 0.0368 0.1000 122. 34 6 29 34 5 30 242918.1660 0.0793 0.1000 123. 36 6 30 36 5 31 242003.2940 -0.0741 0.1000 124. 38 6 33 38 5 34 241980.6260 -0.0349 0.1000 125. 44 6 39 44 5 40 240261.0980 -0.0802 0.1000 126. 53 6 48 53 5 49 238393.7350 0.0792 0.1000 127. 54 6 49 54 5 50 238388.2120 0.0622 0.1000 128. 59 6 54 59 5 55 239521.7560 0.0479 0.1000 129. 62 6 57 62 5 58 241409.6370 0.0259 0.1000 130. 66 6 61 66 5 62 245725.9100 0.1154 0.1000 131. 72 6 66 72 5 67 168486.3480 0.0715 0.1000 132. 75 6 69 75 5 70 165747.0980 -0.1341 0.1000 133. 76 6 70 76 5 71 165713.6060 -0.0633 0.1000 134. 79 6 73 79 5 74 168495.5410 0.0528 0.1000 135. 22 7 15 22 6 16 288803.3070 0.0532 0.1000 136. 22 7 16 22 6 17 288803.3070 -0.0117 0.1000 137. 23 7 16 23 6 17 288787.1820 0.0853 0.1000 138. 23 7 17 23 6 18 288787.1820 -0.0250 0.1000 139. 29 7 22 29 6 23 288560.2300 0.0685 0.1000 140. 29 7 23 29 6 24 288561.6900 -0.1943 0.1000 141. 30 7 23 30 6 24 288494.6190 0.1023 0.1000 142. 30 7 24 30 6 25 288497.0200 -0.0658 0.1000 143. 31 7 24 31 6 25 288418.9910 0.0468 0.1000 144. 31 7 25 31 6 26 288422.7190 -0.0040 0.1000 145. 32 7 25 32 6 26 288332.6920 0.0891 0.1000 146. 32 7 26 32 6 27 288338.0510 -0.0388 0.1000 147. 33 7 26 33 6 27 288234.6730 0.0759 0.1000 148. 33 7 27 33 6 28 288242.4710 0.0030 0.1000 149. 34 7 27 34 6 28 288123.9430 -0.0260 0.1000 150. 34 7 28 34 6 29 288135.1000 -0.0314 0.1000 151. 35 7 28 35 6 29 287999.6770 -0.0131 0.1000 152. 35 7 29 35 6 30 288015.2940 -0.0562 0.1000 153. 36 7 30 36 6 31 287882.4220 0.0248 0.1000 154. 36 7 29 36 6 30 287860.6450 -0.0056 0.1000 155. 37 7 31 37 6 32 287735.7510 0.1964 0.1000 156. 37 7 30 37 6 31 287705.6910 0.0434 0.1000 157. 38 7 32 38 6 33 287574.0980 -0.0246 0.1000 158. 38 7 31 38 6 32 287533.3450 -0.0253 0.1000 159. 39 7 33 39 6 34 287397.4630 0.0340 0.1000 160. 39 7 32 39 6 33 287342.5290 0.1449 0.1000 161. 40 7 34 40 6 35 287204.8400 -0.0006 0.1000 162. 40 7 33 40 6 34 287131.0420 -0.0691 0.1000 163. 41 7 35 41 6 36 286995.6740 -0.1030 0.1000 164. 41 7 34 41 6 35 286897.8610 0.0526 0.1000 165. 42 7 36 42 6 37 286769.7520 0.0268 0.1000 166. 42 7 35 42 6 36 286640.5350 -0.0083 0.1000 167. 43 7 37 43 6 38 286526.1990 -0.0574 0.1000 168. 43 7 36 43 6 37 286357.1510 -0.0147 0.1000 169. 44 7 38 44 6 39 286264.9640 -0.0815 0.1000 170. 49 7 42 49 6 43 283952.1330 -0.0708 0.1000 171. 49 7 43 49 6 44 284691.4170 -0.0718 0.1000 172. 50 7 43 50 6 44 283400.2210 -0.0214 0.1000 173. 51 7 45 51 6 46 283944.6250 0.0223 0.1000 174. 52 7 46 52 6 47 283549.7190 -0.0711 0.1000 175. 53 7 47 53 6 48 283142.7730 -0.1319 0.1000 176. 53 7 46 53 6 47 281387.3050 -0.1141 0.1000 177. 54 7 47 54 6 48 280576.0410 0.0513 0.1000 178. 56 7 50 56 6 51 281872.5030 -0.0030 0.1000 179. 57 7 51 57 6 52 281441.9720 -0.0478 0.1000 180. 59 7 53 59 6 54 280592.3330 0.1524 0.1000 181. 60 7 54 60 6 55 280181.5150 -0.0629 0.1000 182. 62 7 56 62 6 57 279414.1540 0.0200 0.1000 183. 63 7 57 63 6 58 279068.5860 -0.0050 0.1000 184. 73 7 67 73 6 68 278619.8990 0.1302 0.1000 185. 74 7 68 74 6 69 279036.4860 -0.0453 0.1000 186. 47 8 40 47 7 41 331403.3550 -0.0271 0.1000 187. 48 8 41 48 7 42 331201.3660 -0.0329 0.1000 188. 50 8 42 50 7 43 330691.2730 -0.0507 0.1000 189. 52 8 44 52 7 45 330130.9850 -0.0340 0.1000 190. 55 8 48 55 7 49 329309.7390 -0.0956 0.1000 191. 57 8 49 57 7 50 328276.9480 -0.0292 0.1000 192. 58 8 51 58 7 52 328218.5820 -0.0824 0.1000 193. 21 9 13 22 8 14 244953.3030 0.0389 0.1000 194. 27 8 20 28 7 21 164832.5220 0.0372 0.1000 195. 28 11 17 29 10 20 290769.2690 0.0405 0.1000 196. 29 11 19 30 10 20 284805.9630 0.0088 0.1000 197. 30 11 19 31 10 22 278842.8810 -0.0223 0.1000 198. 36 11 26 37 10 27 243060.8670 0.0256 0.1000 199. 43 12 32 44 11 33 245118.9080 0.0655 0.1000 200. 47 14 33 48 13 36 308367.8330 -0.1145 0.1000 201. 51 14 38 52 13 39 284774.1650 0.0819 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 0.079044 201 Distinct lines in fit Sigma.w = 0.818675 179 Degrees of freedom A /MHz 25271.3583(45) LJK /mHz -0.0037(17) B /MHz 3150.7489(10) LKKJ/mHz 0.3679(69) C /MHz 2848.4760(13) LK /mHz 0.0 DJ /kHz 1.6987(10) l1 /mHz 0.0 DJK /kHz -53.6898(69) l2 /mHz -0.0000134(55) DK /kHz 748.742(41) l3 /mHz 0.0 d1 /kHz -0.34872(12) l4 /mHz -0.00000047(14) d2 /kHz -0.01159(11) PJ /microHz 0.0 HJ / Hz 0.00538(43) PJJK /microHz -0.00029(15) HJK / Hz -0.0900(52) PJK /microHz 0.0 HKJ / Hz -3.6249(94) PKJ /microHz 0.0 HK / Hz 66.87(12) PKKJ /microHz 0.0 h1 / Hz 0.001402(19) PK /microHz 0.0 h2 / Hz 0.000210(52) p1 /microHz 0.0 h3 / Hz 0.0000299(14) p2 /microHz 0.0 LJ /mHz -0.000165(61) p3 /microHz 0.0 LJJK/mHz 0.0023(15) p4 /microHz 0.0 p5 /microHz 0.0 CORRELATION COEFFICIENTS, C.ij: A B C DJ DJK DK d1 d2 A 1.0000 B 0.3629 1.0000 C 0.1340 0.6863 1.0000 DJ 0.1855 0.8149 0.8257 1.0000 DJK 0.6133 0.1957 0.1648 0.0101 1.0000 DK 0.5765 0.0154 -0.2183 0.0390 -0.1643 1.0000 d1 -0.1920 -0.1380 0.5829 0.2442 -0.0377 -0.2449 1.0000 d2 -0.1267 -0.0975 0.4979 0.2265 -0.0063 -0.1795 0.6539 1.0000 HJ 0.1193 0.6995 0.7087 0.9683 -0.1195 0.1115 0.2185 0.2152 HJK 0.4310 0.1776 0.1607 0.0391 0.9266 -0.2257 -0.0139 0.0033 HKJ 0.3550 0.0485 -0.0056 0.0655 0.0405 0.2493 -0.0956 -0.0217 HK 0.4897 0.0055 -0.1830 0.0346 -0.1725 0.9516 -0.1830 -0.1340 h1 0.1584 0.1299 -0.4782 -0.2074 0.0900 0.1484 -0.9487 -0.4712 h2 0.1319 0.1069 -0.4995 -0.2281 0.0435 0.1569 -0.7042 -0.9877 h3 -0.0454 0.0187 0.1072 0.0267 0.1843 -0.2256 -0.1082 0.2137 LJ -0.0702 -0.6043 -0.6202 -0.9106 0.2066 -0.1433 -0.2048 -0.2131 LJJK -0.3242 -0.1576 -0.1498 -0.0582 -0.8305 0.2350 0.0117 -0.0232 LJK -0.2627 -0.0355 -0.0703 -0.0674 0.0311 -0.2049 -0.0592 -0.0825 LKKJ -0.2634 -0.0470 0.0677 -0.0322 -0.2026 -0.1139 0.1908 0.1284 l2 -0.1364 -0.1184 0.4892 0.2246 -0.0951 -0.1203 0.7659 0.9313 l4 0.0919 0.0855 -0.3766 -0.1733 -0.0009 0.1229 -0.7169 -0.4425 PJJK 0.2641 0.1418 0.1605 0.0779 0.7623 -0.2379 0.0089 0.0782 HJ HJK HKJ HK h1 h2 h3 LJ HJ 1.0000 HJK -0.0856 1.0000 HKJ 0.0964 -0.2510 1.0000 HK 0.0977 -0.1822 0.0202 1.0000 h1 -0.1946 0.0652 0.1108 0.0899 1.0000 h2 -0.2211 0.0409 0.0187 0.1095 0.5579 1.0000 h3 -0.0046 0.2102 0.0112 -0.2348 0.3497 -0.0730 1.0000 LJ -0.9832 0.1828 -0.1253 -0.1226 0.1884 0.2234 0.0309 1.0000 LJJK 0.0523 -0.9747 0.3489 0.1822 -0.0709 -0.0287 -0.2494 -0.1470 LJK -0.0850 0.3358 -0.7642 -0.0868 0.0763 0.1232 0.2044 0.1099 LKKJ -0.0474 -0.1156 -0.6401 0.0925 -0.2273 -0.1664 -0.2241 0.0546 l2 0.2236 -0.0998 -0.0206 -0.0706 -0.6781 -0.9762 -0.1118 -0.2309 l4 -0.1590 -0.0489 0.1265 0.0753 0.7499 0.4887 -0.0171 0.1463 PJJK -0.0213 0.9351 -0.3715 -0.1845 0.0629 -0.0223 0.2688 0.1112 LJJK LJK LKKJ l2 l4 PJJK LJJK 1.0000 LJK -0.4928 1.0000 LKKJ 0.1304 0.0192 1.0000 l2 0.0982 -0.1674 0.2143 1.0000 l4 0.0642 -0.0333 -0.1354 -0.5628 1.0000 PJJK -0.9889 0.5470 -0.1430 -0.0559 -0.0806 1.0000 Mean value of |C.ij|, i.ne.j = 0.2437 Mean value of C.ij, i.ne.j = 0.0047 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 41 <0.05 ***************************************** 37 <0.10 ************************************* 37 <0.15 ************************************* 27 <0.20 *************************** 31 <0.25 ******************************* 5 <0.30 ***** 4 <0.35 **** 4 <0.40 **** 2 <0.45 ** 8 <0.50 ******** 1 <0.55 * 4 <0.60 **** 4 <0.65 **** 4 <0.70 **** 4 <0.75 **** 3 <0.80 *** 3 <0.85 *** 0 <0.90 5 <0.95 ***** 7 <1.00 ******* _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 134. 79 6 73 79 5 74 168495.5410 0.0528 0.9250 118. 75 5 71 75 4 72 278903.3150 0.1477 0.7036 113. 67 3 64 67 2 65 258576.9980 0.0465 0.5667 mean of all values = 0.1095 WORST FITTING LINES (line number=(o-c)/error): 117= -2.8 74= 2.6 8= -2.2 73= -2.1 155= 2.0 140= -1.9 115= 1.6 _______________________________________________________________________________