ASFIT version 1.XII.2010 _______________________________________________________________________________ CHLOROACETONITRILE Cl.37 (CMW from Z.Naturforsch. 42a,495,1987) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-S, representation-I.r : A = 25122.8317787542109726928 +- 0.0050619632114782976 B = 3080.9894758216378249926 +- 0.0005819050399808306 C = 2789.4882873135202316917 +- 0.0008544590917678483 DJ = 0.0016346958651241509 +- 0.0000005775940472044 DJK = -0.0526160409354292369 +- 0.0000060605075738282 DK = 0.7424512572038673985 +- 0.0000865266675589595 d1 = -0.0003321342602723883 +- 0.0000001519290998637 d2 = -0.0000093840043455190 +- 0.0000002385711549635 HJ = 0.0000000043504293739 +- 0.0000000002651547499 HJK = -0.0000000872764895517 +- 0.0000000029732134982 HKJ = -0.0000036146397426433 +- 0.0000000129055573098 HK = 0.0000752353698889225 +- 0.0000003554798841776 h1 = 0.0000000013463990999 +- 0.0000000000242127830 h2 = -0.0000000005176909916 +- 0.0000000001235236490 h3 = -0.0000000000056830029 +- 0.0000000000033025490 LJ = -0.0000000000000785380 +- 0.0000000000000375306 LJJK= 0.0000000000009081860 +- 0.0000000000004644004 LKKJ= 0.0000000004125169141 +- 0.0000000000196888535 l2 = 0.0000000000000784501 +- 0.0000000000000166978 Deviation of fit = 0.077511 Weighted deviation of fit = 0.803007 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 1 1 0 1 0 1 22332.7100 0.0050 0.0090 2. 3 0 3 2 0 2 17599.7720 0.0020 0.0090 3. 3 1 3 2 1 2 17172.5790 0.0092 0.0090 4. 4 2 2 3 2 1 23509.6380 -0.0017 0.0090 5. 4 2 3 3 2 2 23480.9300 -0.0130 0.0090 6. 5 0 5 4 1 4 8528.1270 0.0097 0.0090 7. 6 0 6 5 1 5 15038.2640 -0.0060 0.0090 8. 21 4 17 20 3 18 278537.7880 -0.0363 0.1000 9. 22 4 18 21 3 19 284487.4320 -0.1269 0.1000 10. 22 5 18 21 4 17 328299.8040 0.0119 0.1000 11. 28 8 20 27 8 19 164594.9470 -0.0099 0.1000 12. 28 3 26 27 3 25 164606.6320 0.0206 0.1000 13. 28 1 27 27 1 26 164722.4920 0.0888 0.1000 14. 28 12 16 27 12 15 164734.7520 -0.0284 0.1000 15. 28 16 12 27 16 11 165023.7050 0.0431 0.1000 16. 28 17 11 27 17 10 165112.5630 -0.0482 0.1000 17. 28 19 9 27 19 8 165308.3190 0.0463 0.1000 18. 29 0 29 28 0 28 164378.3730 0.0119 0.1000 19. 29 1 29 28 1 28 164148.0630 0.0558 0.1000 20. 29 1 29 28 0 28 165630.2130 0.0636 0.1000 21. 29 2 28 28 2 27 168310.7910 0.1609 0.1000 22. 36 3 34 35 3 33 211064.7140 0.0699 0.1000 23. 36 6 31 35 6 30 211812.5730 -0.0151 0.1000 24. 36 9 27 35 9 26 211626.5530 -0.0744 0.1000 25. 36 11 25 35 11 24 211684.1960 -0.0694 0.1000 26. 36 13 23 35 13 22 211809.9060 0.0018 0.1000 27. 36 18 18 35 18 17 212313.7810 0.0120 0.1000 28. 41 4 37 40 4 36 243759.5880 -0.0377 0.1000 29. 41 5 36 40 5 35 241912.5200 -0.0173 0.1000 30. 41 19 22 40 19 21 241861.3680 0.0612 0.1000 31. 41 6 35 40 6 34 241355.7390 -0.0061 0.1000 32. 41 15 26 40 15 25 241353.6730 0.0476 0.1000 33. 41 23 18 40 23 17 242513.7370 0.0445 0.1000 34. 41 24 17 40 24 16 242696.6260 -0.0445 0.1000 35. 42 2 41 41 1 40 245342.4910 0.1317 0.1000 36. 44 3 42 43 2 41 283806.7100 -0.1276 0.1000 37. 44 7 38 43 7 37 258821.0140 0.0329 0.1000 38. 44 7 37 43 7 36 258823.1840 -0.0929 0.1000 39. 44 8 37 43 8 36 258689.4040 0.0838 0.1000 40. 44 9 36 43 9 35 258631.5580 -0.1199 0.1000 41. 44 10 34 43 10 33 258622.5170 -0.0382 0.1000 42. 44 11 33 43 11 32 258647.5240 -0.1436 0.1000 43. 44 12 32 43 12 31 258698.6290 0.0077 0.1000 44. 44 13 31 43 13 30 258770.1670 -0.0190 0.1000 45. 44 14 30 43 14 29 258858.8970 -0.0428 0.1000 46. 45 1 44 44 1 43 258583.3900 0.0196 0.1000 47. 45 2 44 44 2 43 258229.7320 0.0678 0.1000 48. 45 5 40 44 5 39 265910.9710 -0.0385 0.1000 49. 45 17 28 44 17 27 265079.1010 -0.0520 0.1000 50. 45 20 25 44 20 24 265537.9100 0.1163 0.1000 51. 45 24 21 44 24 20 266283.1180 -0.0437 0.1000 52. 46 0 46 45 0 45 258798.2930 -0.0432 0.1000 53. 46 0 46 45 1 45 258729.9330 -0.0376 0.1000 54. 46 1 46 45 0 45 258854.7180 -0.1641 0.1000 55. 46 1 46 45 1 45 258786.4750 -0.0416 0.1000 56. 46 2 45 45 1 44 265875.6680 0.0636 0.1000 57. 48 2 46 47 2 45 281391.8110 0.0334 0.1000 58. 48 5 43 47 5 42 284045.7970 -0.0215 0.1000 59. 48 20 28 47 20 27 283166.7230 -0.0833 0.1000 60. 49 2 48 48 1 47 281771.3540 -0.0020 0.1000 61. 49 3 47 48 3 46 285078.2060 0.1252 0.1000 62. 49 4 46 48 4 45 288036.7490 0.0105 0.1000 63. 49 7 43 48 7 42 288302.2830 0.0094 0.1000 64. 49 7 42 48 7 41 288311.0950 -0.0939 0.1000 65. 49 8 42 48 8 41 288102.6490 0.1875 0.1000 66. 49 9 41 48 9 40 288002.0310 0.0788 0.1000 67. 49 10 39 48 10 38 287966.4710 0.0375 0.1000 68. 49 11 38 48 11 37 287975.9290 0.0207 0.1000 69. 49 12 37 48 12 36 288018.6550 -0.0365 0.1000 70. 49 16 33 48 16 32 288410.4720 -0.0685 0.1000 71. 50 1 49 49 2 48 285124.0910 -0.0011 0.1000 72. 50 2 49 49 1 48 287134.9040 -0.0091 0.1000 73. 50 1 49 49 1 48 286212.2910 0.0277 0.1000 74. 50 17 33 49 17 32 294413.2300 0.1562 0.1000 75. 51 0 51 50 1 50 286519.3080 0.0346 0.1000 76. 51 1 51 50 0 50 286567.2530 -0.0525 0.1000 77. 51 1 51 50 1 50 286540.9850 -0.0015 0.1000 78. 51 1 50 50 2 49 290819.7860 0.0400 0.1000 79. 52 5 47 51 5 46 308436.6470 -0.0721 0.1000 80. 52 6 46 51 6 45 306622.1250 0.0379 0.1000 81. 52 20 32 51 20 31 306649.8960 -0.0521 0.1000 82. 53 2 51 52 2 50 308682.8250 0.0021 0.1000 83. 53 7 47 52 7 46 311901.2750 -0.0223 0.1000 84. 53 7 46 52 7 45 311924.9320 -0.0077 0.1000 85. 53 9 45 52 9 44 311492.9940 -0.0486 0.1000 86. 53 13 40 52 13 39 311520.6990 -0.0206 0.1000 87. 53 15 38 52 15 37 311720.9960 0.0275 0.1000 88. 53 17 36 52 17 35 311995.4640 -0.0893 0.1000 89. 53 20 33 52 20 32 312516.5520 0.0003 0.1000 90. 53 22 31 52 22 30 312925.5710 0.1081 0.1000 91. 54 1 53 53 1 52 308336.4670 0.0048 0.1000 92. 54 2 53 53 2 52 308249.5940 0.1946 0.1000 93. 54 2 53 53 1 52 308807.8480 0.0143 0.1000 94. 55 0 55 54 1 54 308711.7160 -0.0157 0.1000 95. 55 1 55 54 0 54 308733.9620 0.0461 0.1000 96. 55 2 53 54 3 52 312432.1200 -0.1700 0.1000 97. 55 4 51 54 4 50 329277.8240 0.1285 0.1000 98. 56 5 52 55 5 51 329955.4220 0.0340 0.1000 99. 56 15 41 55 15 40 329281.7100 -0.0556 0.1000 100. 56 20 36 55 20 35 330105.7500 -0.0578 0.1000 101. 57 2 55 56 2 54 330549.7040 -0.0101 0.1000 102. 58 2 57 57 1 56 330699.4570 0.0719 0.1000 103. 58 2 56 57 3 55 331311.4580 -0.1080 0.1000 104. 54 3 51 54 2 52 165102.0170 0.0239 0.1000 105. 63 4 60 63 3 61 242666.9530 -0.0145 0.1000 106. 68 4 65 68 3 66 266355.0870 0.0265 0.1000 107. 29 6 24 29 5 25 242901.5970 0.1213 0.1000 108. 35 6 30 35 5 31 241926.5540 0.0582 0.1000 109. 34 6 28 34 5 29 241891.1170 -0.0060 0.1000 110. 44 6 39 44 5 40 239587.7280 -0.1742 0.1000 111. 49 6 44 49 5 45 238236.6510 -0.0696 0.1000 112. 59 6 54 59 5 55 238257.8500 0.0485 0.1000 113. 67 6 62 67 5 63 244702.6230 -0.0218 0.1000 114. 23 7 16 23 6 17 287713.2810 -0.0266 0.1000 115. 23 7 17 23 6 18 287713.2810 -0.1171 0.1000 116. 24 7 17 24 6 18 287695.0680 0.1165 0.1000 117. 24 7 18 24 6 19 287695.0680 -0.0337 0.1000 118. 25 7 18 25 6 19 287671.4390 0.1438 0.1000 119. 25 7 19 25 6 20 287671.4390 -0.1004 0.1000 120. 33 7 27 33 6 28 287223.3350 0.1121 0.1000 121. 34 7 27 34 6 28 287116.0100 0.0189 0.1000 122. 34 7 28 34 6 29 287125.1200 -0.0529 0.1000 123. 36 7 30 36 6 31 286893.6420 0.0023 0.1000 124. 54 7 47 54 6 48 280272.9590 0.0089 0.1000 125. 55 7 48 55 6 49 279470.9700 -0.0780 0.1000 126. 56 7 49 56 6 50 278588.9450 0.0946 0.1000 127. 57 7 51 57 6 52 280821.1330 0.0113 0.1000 128. 58 7 52 58 6 53 280400.8050 0.0953 0.1000 129. 59 7 53 59 6 54 279982.8290 0.0864 0.1000 130. 39 8 31 39 7 32 331347.8500 -0.0662 0.1000 131. 39 8 32 39 7 33 331349.4590 -0.0557 0.1000 132. 45 8 37 45 7 38 330648.1280 0.1055 0.1000 133. 48 8 40 48 7 41 330119.6360 -0.0899 0.1000 134. 52 8 45 52 7 46 329252.2430 -0.0683 0.1000 135. 40 12 28 41 11 31 266352.7560 0.0057 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 0.077511 135 Distinct lines in fit Sigma.w = 0.803007 116 Degrees of freedom A /MHz 25122.8317(50) LJK /mHz 0.0 B /MHz 3080.98947(58) LKKJ/mHz 0.412(19) C /MHz 2789.48828(85) LK /mHz 0.0 DJ /kHz 1.63469(57) l1 /mHz 0.0 DJK /kHz -52.6160(60) l2 /mHz 0.000078(16) DK /kHz 742.451(86) l3 /mHz 0.0 d1 /kHz -0.33213(15) l4 /mHz 0.0 d2 /kHz -0.00938(23) PJ /microHz 0.0 HJ / Hz 0.00435(26) PJJK /microHz 0.0 HJK / Hz -0.0872(29) PJK /microHz 0.0 HKJ / Hz -3.614(12) PKJ /microHz 0.0 HK / Hz 75.23(35) PKKJ /microHz 0.0 h1 / Hz 0.001346(24) PK /microHz 0.0 h2 / Hz -0.00051(12) p1 /microHz 0.0 h3 / Hz -0.0000056(33) p2 /microHz 0.0 LJ /mHz -0.000078(37) p3 /microHz 0.0 LJJK/mHz 0.00090(46) p4 /microHz 0.0 p5 /microHz 0.0 CORRELATION COEFFICIENTS, C.ij: A B C DJ DJK DK d1 d2 A 1.0000 B 0.6799 1.0000 C -0.2070 -0.3259 1.0000 DJ 0.1269 0.1855 0.5510 1.0000 DJK 0.1981 0.0922 0.0831 -0.1997 1.0000 DK 0.7374 0.4881 -0.2296 0.2218 -0.4148 1.0000 d1 -0.4345 -0.6712 0.8173 0.3028 -0.1148 -0.3041 1.0000 d2 -0.2605 -0.3943 0.4611 0.1479 0.0750 -0.2320 0.4102 1.0000 HJ 0.0711 0.1190 0.4168 0.9660 -0.3121 0.2320 0.2610 0.1136 HJK 0.1890 0.1006 0.0793 -0.1608 0.9503 -0.3329 -0.0997 0.0613 HKJ 0.1073 0.0262 0.0481 0.1276 0.2506 -0.0869 -0.0979 0.0593 HK 0.6702 0.4415 -0.2101 0.1546 -0.3792 0.9598 -0.2640 -0.2089 h1 0.3700 0.5803 -0.6985 -0.2539 0.1805 0.2153 -0.9540 -0.3738 h2 0.2259 0.3503 -0.4121 -0.1378 -0.0586 0.1979 -0.4034 -0.9846 h3 0.2496 0.3769 -0.4277 -0.0803 -0.0314 0.2056 -0.4993 -0.5630 LJ -0.0412 -0.0867 -0.3449 -0.9143 0.3658 -0.2296 -0.2401 -0.1031 LJJK -0.1988 -0.1093 -0.0816 0.0967 -0.9117 0.2862 0.1083 -0.0533 LKKJ -0.1160 -0.0352 -0.0429 -0.1119 -0.2878 0.0628 0.0974 -0.0560 l2 -0.2037 -0.3238 0.3848 0.1277 0.0644 -0.1854 0.4054 0.9554 HJ HJK HKJ HK h1 h2 h3 LJ HJ 1.0000 HJK -0.2818 1.0000 HKJ 0.1079 0.0746 1.0000 HK 0.1615 -0.2737 -0.2393 1.0000 h1 -0.2283 0.1582 0.1655 0.1739 1.0000 h2 -0.1107 -0.0517 -0.0398 0.1766 0.3960 1.0000 h3 -0.0422 -0.0145 0.0033 0.1758 0.6147 0.5487 1.0000 LJ -0.9863 0.3473 -0.0833 -0.1629 0.2214 0.1042 0.0357 1.0000 LJJK 0.2183 -0.9834 -0.1437 0.2462 -0.1763 0.0451 -0.0106 -0.2929 LKKJ -0.0846 -0.1473 -0.9747 0.2023 -0.1598 0.0395 -0.0041 0.0563 l2 0.1025 0.0601 0.0393 -0.1658 -0.4232 -0.9911 -0.5700 -0.0967 LJJK LKKJ l2 LJJK 1.0000 LKKJ 0.2160 1.0000 l2 -0.0554 -0.0405 1.0000 Mean value of |C.ij|, i.ne.j = 0.2743 Mean value of C.ij, i.ne.j = -0.0102 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 17 <0.05 ***************** 28 <0.10 **************************** 21 <0.15 ********************* 20 <0.20 ******************** 21 <0.25 ********************* 10 <0.30 ********** 8 <0.35 ******** 9 <0.40 ********* 10 <0.45 ********** 3 <0.50 *** 1 <0.55 * 4 <0.60 **** 1 <0.65 * 4 <0.70 **** 1 <0.75 * 0 <0.80 1 <0.85 * 0 <0.90 2 <0.95 ** 10 <1.00 ********** _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 135. 40 12 28 41 11 31 266352.7560 0.0057 0.9940 113. 67 6 62 67 5 63 244702.6230 -0.0218 0.9775 106. 68 4 65 68 3 66 266355.0870 0.0265 0.8932 104. 54 3 51 54 2 52 165102.0170 0.0239 0.7759 105. 63 4 60 63 3 61 242666.9530 -0.0145 0.5395 36. 44 3 42 43 2 41 283806.7100 -0.1276 0.5375 7. 6 0 6 5 1 5 15038.2640 -0.0060 0.5337 1. 1 1 0 1 0 1 22332.7100 0.0050 0.5255 mean of all values = 0.1407 WORST FITTING LINES (line number=(o-c)/error): 92= 1.9 65= 1.9 110= -1.7 96= -1.7 54= -1.6 21= 1.6 74= 1.6 _______________________________________________________________________________