ASFIT version 1.XII.2010 _______________________________________________________________________________ Trichloroethylene, 35Cl 35Cl C=C 37Cl H _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3937.7454787311357904400 +- 0.0024243008928485953 B = 1488.4764763544380912208 +- 0.0021434131751586140 C = 1079.4130737138730182778 +- 0.0001353329444694381 DJ = 0.0000894842441977250 +- 0.0000001004166769559 DJK = 0.0012370037026632448 +- 0.0000009740667593842 DK = 0.0016316275925499098 +- 0.0000029482572816447 dJ = 0.0000197622027611522 +- 0.0000000513271609958 dK = 0.0006555052798661764 +- 0.0000010320883519617 HJK = 0.0000000012585022365 +- 0.0000000001765052058 HKJ = -0.0000000050934894430 +- 0.0000000003284891466 HK = 0.0000000077971032331 +- 0.0000000007056332348 hJK = 0.0000000006031248787 +- 0.0000000000872564071 hK = 0.0000000061093373622 +- 0.0000000005628163935 Deviation of fit = 0.047221 Weighted deviation of fit = 0.939048 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! R-type, band-II^+ ! 1. 76 1 76 75 0 75 165062.7960 0.0047 0.0500 2. 75 2 74 74 1 73 165066.7310 0.0050 0.0500 3. 74 3 72 73 2 71 165071.6450 0.0096 0.0500 4. 73 4 70 72 3 69 165078.9270 0.0252 0.0500 5. 72 5 68 71 4 67 165090.4100 0.0039 0.0500 6. 71 6 66 70 5 65 165108.7560 0.0135 0.0500 7. 70 7 64 69 6 63 165137.5580 0.0023 0.0500 8. 69 8 62 68 7 61 165182.1260 0.0403 0.0500 9. 68 9 60 67 8 59 165250.1100 0.0075 0.0500 10. 67 10 58 66 9 57 165353.6560 0.0307 0.0500 11. 66 10 56 65 11 55 165511.8200 0.0778 0.0500 12. 85 1 85 84 0 84 184456.7900 -0.0011 0.0500 13. 84 2 83 83 1 82 184460.5740 0.0094 0.0500 14. 83 3 81 82 2 80 184464.9500 0.0170 0.0500 15. 82 4 79 81 3 78 184470.8940 -0.0452 0.0500 16. 81 5 77 80 4 76 184479.9580 0.0090 0.0500 17. 80 6 75 79 5 74 184493.7860 0.0150 0.0500 18. 79 7 73 78 6 72 184514.8130 -0.0183 0.0500 19. 78 8 71 77 7 70 184546.4420 0.0039 0.0500 20. 77 9 69 76 8 68 184593.2130 0.0172 0.0500 21. 76 10 67 75 9 66 184661.6980 0.0165 0.0500 22. 75 11 65 74 10 64 184761.6530 0.0381 0.0500 23. 74 12 63 73 11 62 184908.0020 -0.0707 0.0500 24. 92 1 92 91 0 91 199535.3310 0.0109 0.0500 25. 91 2 90 90 1 89 199539.0330 0.0396 0.0500 26. 90 3 88 89 2 87 199543.0470 0.0123 0.0500 27. 88 5 84 87 4 83 199555.9370 0.0352 0.0500 28. 87 6 82 86 5 81 199567.3490 0.1020 0.0500 29. 85 8 78 84 7 77 199609.2050 0.0260 0.0500 30. 83 10 74 82 9 73 199697.5340 -0.0959 0.0500 31. 82 11 72 81 10 71 199771.8820 -0.0043 0.0500 32. 81 12 70 80 11 69 199877.4100 0.0316 0.0500 33. 80 13 68 79 12 67 200027.7950 -0.0671 0.0500 34. 78 15 64 77 14 63 200577.0740 -0.0892 0.0500 35. 77 16 62 76 15 61 201209.6970 0.0527 0.0500 36. 93 1 93 92 0 92 201688.9820 0.0203 0.0500 37. 92 2 91 91 1 90 201692.6240 0.0019 0.0500 38. 91 3 89 90 2 88 201696.6060 -0.0156 0.0500 39. 90 4 87 89 3 86 201701.8020 0.0034 0.0500 40. 89 5 85 88 4 84 201709.2610 0.0396 0.0500 41. 88 6 83 87 5 82 201720.2450 -0.0194 0.0500 42. 87 7 81 86 6 80 201736.7400 0.0267 0.0500 43. 86 8 79 85 7 78 201760.9170 -0.0010 0.0500 44. 84 10 75 83 9 74 201846.3070 0.0168 0.0500 45. 82 12 71 81 11 70 202018.8290 0.0577 0.0500 46. 81 13 69 80 12 68 202162.2630 -0.0419 0.0500 47. 94 1 94 93 0 93 203842.4500 -0.0414 0.0500 48. 93 2 92 92 1 91 203846.1290 -0.0101 0.0500 49. 92 3 90 91 2 89 203850.0930 -0.0049 0.0500 50. 91 4 88 90 3 87 203855.1890 0.0041 0.0500 51. 90 5 86 89 4 85 203862.4550 0.0163 0.0500 52. 89 6 84 88 5 83 203873.1260 -0.0643 0.0500 53. 88 7 82 87 6 81 203889.2140 0.0504 0.0500 54. 87 8 80 86 7 79 203912.5400 -0.0782 0.0500 55. 86 9 78 85 8 77 203946.5400 -0.0199 0.0500 56. 85 10 76 84 9 75 203995.0200 -0.0409 0.0500 57. 84 11 74 83 10 73 204063.7100 -0.0516 0.0500 58. 95 1 95 94 0 94 205995.8900 -0.0177 0.0500 59. 94 2 93 93 1 92 205999.5270 -0.0161 0.0500 60. 93 3 91 92 2 90 206003.4870 0.0248 0.0500 61. 92 4 89 91 3 88 206008.4320 -0.0299 0.0500 62. 91 5 87 90 4 86 206015.5660 0.0140 0.0500 63. 90 6 85 89 5 84 206026.0510 0.0284 0.0500 64. 89 7 83 88 6 82 206041.5370 -0.0015 0.0500 65. 88 8 81 87 7 80 206064.2630 -0.0111 0.0500 66. 87 9 79 86 8 78 206097.1560 0.0466 0.0500 67. 86 10 77 85 9 76 206143.9070 -0.0198 0.0500 68. 85 11 75 84 10 74 206210.1090 0.0359 0.0500 69. 84 12 73 83 11 72 206303.1130 -0.0009 0.5000 70. 83 13 71 82 12 70 206434.2000 0.0637 0.5000 71. 103 1 103 102 0 102 223218.9530 -0.0638 0.0500 72. 102 2 101 101 1 100 223222.5320 -0.0302 0.0500 73. 101 3 99 100 2 98 223226.2140 0.0187 0.0500 74. 100 4 97 99 3 96 223230.5610 -0.0151 0.0500 75. 99 5 95 98 4 94 223236.5150 -0.0077 0.0500 76. 98 6 93 97 5 92 223245.0610 0.0045 0.0500 77. 97 7 91 96 6 90 223257.4240 -0.0393 0.0500 78. 96 8 89 95 7 88 223275.3710 -0.0065 0.0500 79. 95 9 87 94 8 86 223300.8810 -0.0190 0.0500 80. 94 10 85 93 9 84 223336.7120 -0.0560 0.0500 81. 93 11 83 92 10 82 223386.6560 0.0509 0.0500 82. 91 13 79 90 12 78 223549.5930 -0.0304 0.0500 83. 90 14 77 89 13 76 223679.1860 -0.0236 0.0500 84. 89 15 75 88 14 74 223858.3710 -0.0055 0.0500 85. 87 17 71 86 16 70 224478.4910 0.0895 0.0500 86. 104 1 104 103 0 103 225371.3510 -0.0087 0.0500 87. 103 2 102 102 1 101 225374.8990 0.0041 0.0500 88. 102 3 100 101 2 99 225378.4850 -0.0107 0.0500 89. 101 4 98 100 3 97 225382.8020 -0.0056 0.0500 90. 100 5 96 99 4 95 225388.6170 -0.0119 0.0500 91. 99 6 94 98 5 93 225396.9520 -0.0015 0.0500 92. 98 7 92 97 6 91 225409.0340 0.0049 0.0500 93. 97 8 90 96 7 89 225426.4220 -0.0149 0.0500 94. 141 1 141 140 0 140 304909.8250 -0.0373 0.0500 95. 140 2 139 139 1 138 304913.1540 0.0402 0.0500 96. 138 4 135 137 3 134 304918.3600 0.0255 0.0500 97. 137 5 133 136 4 132 304921.0330 0.0029 0.0500 98. 136 6 131 135 5 130 304924.4100 0.0469 0.0500 99. 135 7 129 134 6 128 304928.8460 -0.0127 0.0500 100. 134 8 127 133 7 126 304935.1280 -0.0040 0.0500 101. 133 9 125 132 8 124 304943.8330 -0.0739 0.0500 102. 132 10 123 131 9 122 304956.1100 0.0687 0.0500 103. 131 11 121 130 10 120 304972.6610 0.1032 0.0500 104. 130 12 119 129 11 118 304994.7790 0.0945 0.0500 105. 129 13 117 128 12 116 305023.9150 0.0070 0.0500 106. 128 14 115 127 13 114 305062.0020 -0.0416 0.0500 107. 127 15 113 126 14 112 305111.3160 -0.0152 0.0500 108. 126 16 111 125 15 110 305174.5650 -0.0010 0.0500 109. 143 1 143 142 0 142 309203.1270 -0.0432 0.0500 110. 141 3 139 140 2 138 309209.0810 -0.0033 0.0500 111. 140 4 137 139 3 136 309211.5440 0.0228 0.0500 112. 139 5 135 138 4 134 309214.0870 -0.0112 0.0500 113. 138 6 133 137 5 132 309217.1640 -0.0874 0.0500 114. 137 7 131 136 6 130 309221.3880 -0.0993 0.0500 115. 136 8 129 135 7 128 309227.3960 -0.0011 0.0500 116. 135 9 127 134 8 126 309235.6640 -0.0108 0.0500 117. 134 10 125 133 9 124 309247.1410 0.0014 0.0500 118. 133 11 123 132 10 122 309262.8580 0.0931 0.0500 119. 132 12 121 131 11 120 309283.7260 0.0110 0.0500 120. 131 13 119 130 12 118 309311.4250 0.0314 0.0500 121. 130 14 117 129 13 116 309347.4100 -0.0973 0.0500 122. 128 16 113 127 15 112 309453.8910 -0.0334 0.0500 123. 133 15 119 132 14 118 317959.3450 0.0222 0.0500 124. 131 17 115 130 16 114 318080.8299 -0.0281 0.0500 125. 127 21 107 126 20 106 318585.9980 0.0203 0.0500 126. 148 1 148 147 0 147 319933.4140 0.0059 0.0500 127. 147 2 146 146 1 145 319936.6500 0.0303 0.0500 128. 146 3 144 145 2 143 319939.2610 0.0574 0.0500 129. 145 4 142 144 3 141 319941.5010 0.0342 0.0500 130. 144 5 140 143 4 139 319943.8150 0.0549 0.0500 131. 143 6 138 142 5 137 319946.4420 -0.0442 0.0500 132. 142 7 136 141 6 135 319950.0420 -0.0672 0.0500 133. 141 8 134 140 7 133 319955.2450 0.0777 0.0500 134. 140 9 132 139 8 131 319962.1880 -0.0989 0.0500 135. 139 10 130 138 9 129 319972.2360 0.0339 0.0500 136. 137 12 126 136 11 125 320004.0410 0.0029 0.0500 137. 136 13 124 135 12 123 320028.1730 -0.0350 0.0500 138. 135 14 122 134 13 121 320059.6820 -0.0776 0.0500 139. 132 17 116 131 16 115 320218.8040 0.0940 0.0500 140. 131 18 114 130 17 113 320302.4310 0.0935 0.0500 141. 130 19 112 129 18 111 320407.6780 -0.1003 0.0500 ! ! R-type, band-II^- ! 142. 22 21 2 21 20 1 165215.3160 0.0914 0.0500 143. 24 24 1 23 23 0 186209.9300 0.0182 0.0500 144. 26 26 1 25 25 0 201917.8450 -0.0481 0.0500 145. 28 25 4 27 24 3 201797.7440 -0.0537 0.0500 146. 30 24 7 29 23 6 201673.7710 -0.0002 0.0500 147. 30 28 3 29 27 2 222771.4840 -0.0240 0.0500 148. 34 26 9 33 25 8 222524.5530 -0.0590 0.0500 149. 38 24 15 37 23 14 222234.6240 0.0077 0.0500 150. 31 28 4 30 27 3 225347.4320 0.0062 0.0500 151. 39 39 1 38 38 0 303818.2290 0.0459 0.0500 152. 41 38 4 40 37 3 303705.0150 0.0331 0.0500 153. 43 37 7 42 36 6 303589.6720 0.0777 0.0500 154. 45 36 10 44 35 9 303470.5630 0.0352 0.0500 155. 49 34 16 48 33 15 303212.3190 0.0742 0.0500 156. 51 33 19 50 32 18 303066.2650 0.0335 0.0500 157. 41 39 3 40 38 2 308957.7080 -0.0450 0.0500 158. 43 38 6 42 37 5 308843.5940 -0.0678 0.0500 159. 45 37 9 44 36 8 308726.5020 -0.0191 0.0500 160. 58 31 28 57 30 27 310336.2510 0.0193 0.0500 161. 43 40 4 42 39 3 319346.2790 0.0061 0.0500 162. 45 39 7 44 38 6 319232.1550 -0.0698 0.0500 163. 47 38 10 46 37 9 319114.8000 0.0213 0.0500 164. 49 37 13 48 36 12 318992.1620 0.0226 0.0500 165. 51 36 16 50 35 15 318861.7780 -0.0883 0.0500 166. 53 35 19 52 34 18 318720.7150 0.0506 0.0500 167. 59 32 28 58 31 27 318178.8480 -0.0607 0.0500 168. 61 31 31 60 30 30 317931.3200 0.0615 0.0500 169. 63 30 34 62 29 33 317628.1210 -0.0674 0.0500 170. 68 28 41 67 27 40 319219.6740 -0.0849 0.0500 171. 70 27 44 69 26 43 318543.0120 0.0868 0.0500 172. 72 26 47 71 25 46 317631.7230 -0.0043 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.047221 172 Distinct lines in fit Sigma.w = 0.939048 159 Degrees of freedom A /MHz 3937.7454(24) LJK /mHz 0.0 B /MHz 1488.4764(21) LKKJ/mHz 0.0 C /MHz 1079.41307(13) LK /mHz 0.0 DJ /kHz 0.08948(10) lJ /mHz 0.0 DJK /kHz 1.23700(97) lJK /mHz 0.0 DK /kHz 1.6316(29) lKJ /mHz 0.0 dJ /kHz 0.019762(51) lK /mHz 0.0 dK /kHz 0.6555(10) PJ /microHz 0.0 HJ / Hz 0.0 PJJK /microHz 0.0 HJK / Hz 0.00125(17) PJK /microHz 0.0 HKJ / Hz -0.00509(32) PKJ /microHz 0.0 HK / Hz 0.00779(70) PKKJ /microHz 0.0 hJ / Hz 0.0 PK /microHz 0.0 hJK / Hz 0.000603(87) pJ /microHz 0.0 hK / Hz 0.00610(56) 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 -0.1852 1.0000 C -0.0366 -0.2546 1.0000 DJ -0.1280 0.7271 -0.4996 1.0000 DJK 0.0400 0.4486 -0.0736 0.1848 1.0000 DK 0.8949 -0.3337 0.0197 -0.2125 -0.3797 1.0000 dJ -0.1250 0.7220 -0.5285 0.9993 0.1776 -0.2071 1.0000 dK -0.0254 0.4271 -0.6283 0.7887 0.5075 -0.2721 0.7932 1.0000 HJK -0.1910 0.5249 -0.2611 0.4901 0.8688 -0.5504 0.4837 0.7544 HKJ 0.7122 -0.3110 0.0872 -0.3241 -0.0826 0.7112 -0.3191 -0.2373 HK 0.8664 -0.1786 0.0004 -0.1120 -0.2822 0.9451 -0.1090 -0.2046 hJK -0.1817 0.4634 -0.3632 0.5318 0.8155 -0.5278 0.5291 0.8329 hK 0.0474 0.1644 -0.0952 0.0349 0.9195 -0.3410 0.0287 0.5091 HJK HKJ HK hJK hK HJK 1.0000 HKJ -0.4614 1.0000 HK -0.3830 0.4929 1.0000 hJK 0.9863 -0.4532 -0.3769 1.0000 hK 0.8480 -0.1164 -0.2526 0.8216 1.0000 Mean value of |C.ij|, i.ne.j = 0.4078 Mean value of C.ij, i.ne.j = 0.1358 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 8 <0.05 ******** 4 <0.10 **** 5 <0.15 ***** 7 <0.20 ******* 4 <0.25 **** 5 <0.30 ***** 5 <0.35 ***** 4 <0.40 **** 2 <0.45 ** 7 <0.50 ******* 7 <0.55 ******* 1 <0.60 * 1 <0.65 * 0 <0.70 4 <0.75 **** 3 <0.80 *** 4 <0.85 **** 3 <0.90 *** 2 <0.95 ** 2 <1.00 ** _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0756 WORST FITTING LINES (line number=(o-c)/error): 103= 2.1 28= 2.0 141= -2.0 114= -2.0 134= -2.0 121= -1.9 30= -1.9 _______________________________________________________________________________