1,2-dichlorobenzene: 37Cl, nu20 ca 239cm-1 Thu Apr 02 11:32:33 2020 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! ! 37Cl: NU_20 (parent = 239cm-1, Green1970) ! 1:115 0115 114 0114 187137.5529 0.0217 0.050 2:116 0116 115 0115 188756.3451 0.0085 0.050 3:117 0117 116 0116 190375.1338 0.0290 0.050 4:118 0118 117 0117 191993.9217 0.0864 0.050 5:166 0166 165 0165 269642.3817 -0.0275 0.050 6:168 0168 167 0167 272875.2823 -0.0654 0.050 7:169 0169 168 0168 274491.6437 -0.0924 0.050 ! 8:115 1114 114 1113 188754.2994 0.0668 0.050 9:116 1115 115 1114 190373.0260 0.0263 0.050 10:117 1116 116 1115 191991.7704 0.0413 0.050 11:167 1166 166 1165 272873.2059 0.0167 0.050 ! 12:113 2111 112 2110 187133.1424 -0.0563 0.050 13:114 2112 113 2111 188751.9920 -0.0078 0.050 14:115 2113 114 2112 190370.7663 0.0025 0.050 15:116 2114 115 2113 191989.4615 -0.0285 0.050 16:166 2164 165 2163 272870.8262 0.0173 0.050 ! 17:112 3109 111 3108 187130.7797 -0.0925 0.050 18:113 3110 112 3109 188749.7308 0.0630 0.050 19:114 3111 113 3110 190368.3428 -0.0834 0.050 20:165 3162 164 3161 272868.2564 0.0316 0.050 ! 21:113 4109 112 4108 190366.0078 -0.0118 0.050 22:114 4110 113 4109 191984.7487 0.0165 0.050 ! 23:110 5105 109 5104 187126.1252 0.0574 0.050 24:111 5106 110 5105 188744.8734 0.0306 0.050 25:112 5107 111 5106 190363.6388 0.0580 0.050 ! 26:109 6103 108 6102 187123.7050 0.0341 0.050 27:111 6105 110 6104 190361.1714 0.0204 0.050 ! 28:108 7101 107 7100 187121.3181 -0.0227 0.050 29:111 7104 110 7103 191977.4765 0.0358 0.050 ! 30:107 8 99 106 8 98 187119.1441 0.0103 0.050 31:109 8101 108 8100 190356.5151 0.0017 0.050 32:110 8102 109 8101 191975.1444 -0.0046 0.050 33:160 8152 159 8151 272852.9262 -0.0176 0.050 ! 34:106 9 97 105 9 96 187117.1076 -0.0062 0.050 35:107 9 98 106 9 97 188735.8169 0.0323 0.050 36:108 9 99 107 9 98 190354.4618 0.0416 0.050 37:109 9100 108 9 99 191972.9832 -0.0371 0.050 0.0787 0.52 38:101 17 84 100 17 83 191972.9832 0.2040 0.050 0.0787 0.48 39:156 9147 155 9146 268000.4142 0.0780 0.050 40:158 9149 157 9148 271233.2886 0.0735 0.050 41:159 9150 158 9149 272849.5390 -0.0358 0.050 ! 42:105 10 95 104 10 94 187115.3216 -0.0335 0.050 43:106 10 96 105 10 95 188734.0695 0.0910 0.050 0.0128 0.52 44:100 16 84 99 16 83 188734.0695 -0.0705 0.050 0.0128 0.48 45:156 10146 155 10145 269613.4223 -0.0126 0.050 46:157 10147 156 10146 271229.7871 -0.0380 0.050 47:158 10148 157 10147 272846.0106 -0.1516 0.050 -0.0413 0.51 48:138 30108 137 30107 272846.0106 0.0716 0.050 -0.0413 0.49 49:159 10149 158 10148 274462.5075 0.0616 0.050 ! 50:104 11 93 103 11 92 187113.9938 0.0508 0.050 0.0188 0.51 ! 51:100 15 85 99 15 84 187113.9938 -0.0147 0.050 0.0188 0.49 ! 52:105 12 93 104 12 92 190350.0233 0.1011 0.050 -0.0575 0.51 53:102 15 87 101 15 86 190350.0233 -0.2210 0.050 -0.0575 0.49 54:106 12 94 105 12 93 191968.3800 0.0309 0.050 0.0388 0.51 55:103 15 88 102 15 87 191968.3800 0.0468 0.050 0.0388 0.49 56:154 12142 153 12141 269606.7208 0.0033 0.050 57:155 12143 154 12142 271223.0468 -0.0032 0.050 58:156 12144 155 12143 272839.3183 -0.0116 0.050 59:157 12145 156 12144 274455.5031 -0.0539 0.050 ! 60:103 13 90 102 13 89 188730.9604 -0.0042 0.050 -0.0903 0.50 ! 61:102 14 88 101 14 87 188730.9604 -0.1769 0.050 -0.0903 0.50 62:104 13 91 103 13 90 190349.3312 0.0007 0.050 -0.0282 0.50 63:103 14 89 102 14 88 190349.3312 -0.0574 0.050 -0.0282 0.50 64:105 13 92 104 13 91 191967.5661 -0.1021 0.050 -0.0759 0.50 65:104 14 90 103 14 89 191967.5661 -0.0492 0.050 -0.0759 0.50 ! 66: 99 16 83 98 16 82 187116.2054 0.0086 0.050 67:150 16134 149 16133 269594.3566 -0.0455 0.050 68:151 16135 150 16134 271210.6102 0.0555 0.050 69:152 16136 151 16135 272826.6484 -0.0084 0.050 70:153 16137 152 16136 274442.7816 0.0732 0.050 ! 71: 98 17 81 97 17 80 187119.6345 -0.0143 0.050 72:100 17 83 99 17 82 190355.0537 -0.0201 0.050 ! 73: 97 18 79 96 18 78 187124.7505 0.1216 0.050 74: 99 18 81 98 18 80 190359.4877 -0.0071 0.050 75:100 18 82 99 18 81 191976.8446 -0.0924 0.050 ! 76: 99 19 80 98 19 79 191982.4534 -0.2856 0.050 -0.0404 0.46 ! 77:113 6108 112 6107 191982.4534 0.1719 0.050 -0.0404 0.54 ! 78: 95 20 75 94 20 74 187140.4235 -0.0761 0.050 ! 79: 94 21 73 93 21 72 187152.2529 0.0226 0.050 80: 95 21 74 94 21 73 188768.3099 0.0018 0.050 81: 96 21 75 95 21 74 190384.4945 0.0402 0.050 82:145 21124 144 21123 269585.1876 -0.0316 0.050 0.0736 0.33 83:143 23120 142 23119 269585.1876 -0.0560 0.050 0.0736 0.33 84:144 22122 143 22121 269585.1876 0.3085 0.050 0.0736 0.33 ! 85: 93 22 71 92 22 70 187167.1576 -0.0467 0.050 86: 94 22 72 93 22 71 188782.4848 -0.1049 0.050 87: 95 22 73 94 22 72 190398.1088 0.0311 0.050 88: 96 22 74 95 22 73 192013.5640 -0.0951 0.050 89:146 22124 145 22123 272816.0422 -0.0046 0.050 90:147 22125 146 22124 274431.5441 -0.0253 0.050 ! 91: 92 23 69 91 23 68 187186.1534 0.0447 0.050 92: 93 23 70 92 23 69 188800.6300 0.0051 0.050 93: 94 23 71 93 23 70 190415.1915 -0.0968 0.050 ! 94: 91 24 67 90 24 66 187209.8125 0.0204 0.050 95: 92 24 68 91 24 67 188823.2439 0.0309 0.050 96: 93 24 69 92 24 68 190436.8563 0.0156 0.050 97: 94 24 70 93 24 69 192050.6565 -0.0026 0.050 ! 98: 90 25 65 89 25 64 187239.3237 0.0107 0.050 99: 93 25 68 92 25 67 192076.1818 -0.0708 0.050 ! 100: 89 26 63 88 26 62 187275.9567 -0.0468 0.050 101: 90 26 64 89 26 63 188886.3974 0.1249 0.050 102: 91 26 65 90 26 64 190496.9244 -0.0105 0.050 103: 92 26 66 91 26 65 192107.9821 0.0220 0.050 ! 104: 88 27 61 87 27 60 187321.5305 -0.0288 0.050 105: 89 27 62 88 27 61 188929.5595 -0.0068 0.050 106: 90 27 63 89 27 62 190538.0595 -0.0524 0.050 107: 91 27 64 90 27 63 192147.2336 0.0803 0.050 ! 108: 87 28 59 86 28 58 187378.1236 -0.0423 0.050 109: 88 28 60 87 28 59 188983.3054 0.0542 0.050 110: 90 28 62 89 28 61 192195.5051 -0.0690 0.050 ! 111: 86 29 57 85 29 56 187448.6785 -0.0033 0.050 112: 87 29 58 86 29 57 189049.9192 -0.0370 0.050 113: 89 29 60 88 29 59 192255.4099 -0.0521 0.050 ! 114: 85 30 55 84 30 54 187536.9589 0.0482 0.050 115: 86 30 56 85 30 55 189133.0715 -0.0846 0.050 116: 87 30 57 86 30 56 190730.8185 0.0107 0.050 117: 88 30 58 87 30 57 192329.7589 0.0203 0.050 118:135 30105 134 30104 268005.1811 0.0674 0.050 119:136 30106 135 30105 269618.6705 -0.0358 0.050 120:137 30107 136 30106 271232.3135 -0.0024 0.050 ! 121: 83 31 52 82 31 51 186060.7165 0.0224 0.050 122: 84 31 53 83 31 52 187648.0165 -0.0028 0.050 123: 85 31 54 84 31 53 189237.5225 -0.0091 0.050 124: 86 31 55 85 31 54 190828.9539 -0.0613 0.050 ! 125: 82 32 50 81 32 49 186212.0309 0.0169 0.050 126: 83 32 51 82 32 50 187789.1836 -0.0214 0.050 127: 84 32 52 83 32 51 189369.4436 -0.0947 0.050 128: 85 32 53 84 32 52 190952.6808 0.0009 0.050 129:136 32104 135 32103 272869.1835 0.0160 0.050 ! 130: 83 33 50 82 33 49 189538.3120 -0.0290 0.050 131: 84 33 51 83 33 50 191109.9671 0.0079 0.050 132:136 33103 135 33102 274496.6473 0.0203 0.050 ! 133: 80 34 46 79 34 45 186666.2466 -0.0309 0.050 134: 82 34 48 81 34 47 189757.3496 -0.0903 0.050 135:132 34 98 131 34 97 269680.0474 -0.0184 0.050 136:133 34 99 132 34 98 271291.3136 -0.0475 0.050 137:134 34100 133 34 99 272902.6328 -0.1162 0.050 138:135 34101 134 34100 274514.2376 0.0146 0.050 ! 139: 79 35 44 78 35 43 187016.0922 -0.0209 0.050 0.0432 0.50 ! 140: 79 36 44 78 36 43 187016.0922 0.1073 0.050 0.0432 0.50 141: 81 35 46 80 35 45 190047.6118 -0.1085 0.050 142: 82 35 47 81 35 46 191578.8891 0.0305 0.050 143:130 35 95 129 35 94 268093.0301 0.0028 0.050 144:134 35 99 133 35 98 274535.0347 -0.0445 0.050 ! 145: 77 36 41 76 36 40 186079.4104 0.0192 0.050 146: 78 36 42 77 36 41 187510.0155 -0.0107 0.050 147: 79 36 43 78 36 42 188966.7559 -0.0371 0.050 148: 80 36 44 79 36 43 190443.7890 -0.1087 0.050 0.0722 0.50 149: 80 37 44 79 37 43 190443.7890 0.2530 0.050 0.0722 0.50 150:129 36 93 128 36 92 268121.4929 0.0034 0.050 151:130 36 94 129 36 93 269730.8419 0.0573 0.050 ! 152: 77 37 40 76 37 39 188278.0382 0.1273 0.050 153: 79 37 42 78 37 41 191012.8006 -0.0130 0.050 154:128 37 91 127 37 90 268154.9654 0.0426 0.050 155:129 37 92 128 37 91 269763.0420 0.0349 0.050 156:132 37 95 131 37 94 274588.5539 0.0029 0.050 ! 157:129 38 91 128 38 90 271407.7370 0.0342 0.050 158:131 38 93 130 38 92 274622.4741 0.1064 0.050 ! 159:126 39 87 125 39 86 268240.1171 0.1203 0.050 160:127 39 88 126 39 87 269844.8820 -0.0633 0.050 161:129 39 90 128 39 89 273055.8842 -0.0264 0.050 162:130 39 91 129 39 90 274661.8509 -0.0329 0.050 ! 163:125 40 85 124 40 84 268293.5650 -0.1244 0.050 164:126 40 86 125 40 85 269896.5991 -0.0071 0.050 165:127 40 87 126 40 86 271500.0905 0.1076 0.050 166:128 40 88 127 40 87 273103.7118 -0.0787 0.050 167:129 40 89 128 40 88 274708.0530 0.0503 0.050 ! 168:124 41 83 123 41 82 268356.6016 0.0630 0.050 169:125 41 84 124 41 83 269957.0558 0.0367 0.050 ! 170:123 42 81 122 42 80 268430.1586 -0.0216 0.050 171:125 42 83 124 42 82 271626.0413 0.0414 0.050 172:126 42 84 125 42 83 273225.0057 0.0430 0.050 173:127 42 85 126 42 84 274824.5297 -0.0383 0.050 ! 174:123 43 80 122 43 79 270110.5706 -0.0292 0.050 175:125 43 82 124 43 81 273301.2384 -0.0440 0.050 ! 176:124 44 80 123 44 79 273390.5749 -0.1016 0.050 177:125 44 81 124 44 80 274983.5314 -0.0741 0.050 ! 178:120 45 75 119 45 74 268738.5277 0.0556 0.050 179:121 45 76 120 45 75 270322.7095 -0.0182 0.050 180:122 45 77 121 45 76 271908.5521 0.0595 0.050 181:123 45 78 122 45 77 273495.7083 0.0493 0.050 182:124 45 79 123 45 78 275084.1311 0.0024 0.050 ! 183: 76 46 30 75 46 29 187952.4906 -0.0251 0.050 184:121 46 75 120 46 74 272038.0842 0.0260 0.050 185:122 46 76 121 46 75 273619.3918 0.0143 0.050 ! 186: 76 47 29 75 47 28 187084.0075 -0.2649 0.050 0.0597 0.50 ! 187: 76 47 30 75 47 29 187084.0075 0.3842 0.050 0.0597 0.50 188:118 47 71 117 47 70 269050.9248 -0.0050 0.050 ! 189:118 48 70 117 48 69 270813.5655 0.0030 0.050 ! 190:118 49 69 117 49 68 272595.9903 -0.1244 0.050 191:119 49 70 118 49 69 274149.1722 0.0211 0.050 ! 192:116 50 66 115 50 65 271332.0833 -0.0110 0.050 193:118 50 68 117 50 67 274401.9036 -0.0099 0.050 ! 194:113 51 62 112 51 61 268692.3925 0.0876 0.050 195:114 51 63 113 51 62 270183.5540 0.0335 0.050 196:115 51 64 114 51 63 271684.5036 0.0819 0.050 ! 197:112 52 60 111 52 59 269211.4310 -0.1102 0.050 -0.0668 0.50 ! 198:112 53 60 111 53 59 269211.4310 -0.0233 0.050 -0.0668 0.50 199:113 52 61 112 52 60 270662.4624 0.0047 0.050 200:114 52 62 113 52 61 272127.8115 -0.0027 0.050 ! 201:110 54 56 109 54 55 270863.7870 -0.0678 0.050 202:111 54 57 110 54 56 272141.4583 -0.0082 0.050 203:113 54 59 112 54 58 274824.0566 -0.1240 0.050 ! 204:102 55 47 101 55 46 268423.5839 0.1159 0.050 205:103 55 48 102 55 47 271497.0748 0.1199 0.050 206:104 55 49 103 55 48 272621.0324 0.0734 0.050 207:105 55 50 104 55 49 272340.1047 0.0001 0.050 208:106 55 51 105 55 50 271702.1095 -0.0297 0.050 209:108 55 53 107 55 52 271770.9447 0.0319 0.050 ! 210:104 56 48 103 56 47 273896.0341 0.1014 0.050 ! 211:108 64 44 107 64 43 268311.7022 0.0593 0.050 212:109 64 45 108 64 44 271472.6389 -0.0758 0.050 ! 213:109 65 44 108 65 43 270353.3015 0.0732 0.050 ! 214:109 67 42 108 67 41 268494.8167 0.0801 0.050 ! 215: 78 37 42 77 37 41 187506.8570 -0.0316 0.050 Ka+Kc=J+1 216: 79 37 43 78 37 42 188965.7123 -0.0018 0.050 ! 217: 76 38 39 75 38 38 186865.7040 0.0431 0.050 218: 79 38 42 78 38 41 191004.7860 0.0933 0.050 ! 219: 76 39 38 75 39 37 189131.8680 0.0851 0.050 220: 77 39 39 76 39 38 190479.8880 0.0962 0.050 221: 78 39 40 77 39 39 191812.4291 0.0082 0.050 ! 222: 74 40 35 73 40 34 187220.9677 -0.0749 0.050 223: 75 40 36 74 40 35 189351.4909 -0.1050 0.050 224: 76 40 37 75 40 36 191150.2245 -0.0139 0.050 ! 225: 76 41 36 75 41 35 192333.9798 -0.1246 0.050 ! 226: 76 43 34 75 43 33 191362.4343 0.1114 0.050 ! 227: 76 44 33 75 44 32 190121.9096 -0.0416 0.050 ! 228: 77 46 32 76 46 31 191007.7260 0.1079 0.050 ! 229:110 55 56 109 55 55 270833.7185 -0.0244 0.050 230:112 55 58 111 55 57 273460.9749 0.1172 0.050 ! 231:106 57 50 105 57 49 269661.8397 -0.0194 0.050 232:108 57 52 107 57 51 273248.6592 -0.0335 0.050 ! 233:108 58 51 107 58 50 274765.2277 -0.0556 0.050 ! 234:108 60 49 107 60 48 273915.2369 -0.0721 0.050 ! 235:108 61 48 107 61 47 272381.4413 -0.0811 0.050 ! 236:109 62 48 108 62 47 274217.1148 -0.1257 0.050 ! 237:108 64 45 107 64 44 268309.0675 -0.0025 0.050 ! 238:109 65 45 108 65 44 270352.0996 -0.0490 0.050 ! 239:111 69 43 110 69 42 272792.9657 -0.0500 0.050 ! 240:110 70 41 109 70 40 269174.2945 -0.0063 0.050 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz 1893.88705(62) 1 20000 B /MHz 1415.30112(23) 2 30000 C /MHz 810.479325(85) 3 200 DJ /kHz 0.0418148(68) 4 1100 DJK /kHz -0.017903(60) 5 2000 DK /kHz 0.43872(14) 6 40100 dJ /kHz 0.0142402(36) 7 41000 dK /kHz 0.021207(28) 8 42000 hK /Hz 0.0001509(60) 9 MICROWAVE AVG = -0.000122 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.057079 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.14158 1.14158 distinct frequency lines in fit: 224 distinct parameters of fit: 9 upper state lower state overall limits of quantum number 1: 74 169 73 168 73 169 limits of quantum number 2: 0 70 0 70 0 70 limits of quantum number 3: 29 169 28 168 28 169 frequency range: 186060 275084 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A /MHz 1893.88705(72) 1 20000 B /MHz 1415.30113(27) 2 30000 C /MHz 810.479325(99) 3 200 DJ /kHz 0.0418148(79) 4 1100 DJK /kHz -0.017903(70) 5 2000 DK /kHz 0.43872(16) 6 40100 dJ /kHz 0.0142402(42) 7 41000 dK /kHz 0.021207(33) 8 42000 hK /Hz 0.0001509(70) 9 CORRELATION COEFFICIENTS, C.ij: A B C -DJ -DJK -DK -dJ -dK A 1.0000 B 0.2857 1.0000 C -0.2806 -0.2930 1.0000 -DJ 0.1155 -0.8769 0.0403 1.0000 -DJK -0.4443 0.0145 -0.1348 -0.1685 1.0000 -DK -0.4456 0.0423 0.1832 -0.2219 -0.5237 1.0000 -dJ -0.0016 -0.9332 0.2571 0.9636 -0.1320 -0.1847 1.0000 -dK 0.2166 -0.0056 0.2317 0.0991 0.3391 -0.6361 0.0865 1.0000 hK -0.6599 -0.3751 -0.1643 0.1896 0.5300 0.1131 0.2297 -0.4501 hK hK 1.0000 Mean value of |C.ij|, i.ne.j = 0.3019 Mean value of C.ij, i.ne.j = -0.0832 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 152: 2.5 236: -2.5 101: 2.5 225: -2.5 190: -2.5 163: -2.5 203: -2.5 73: 2.4 159: 2.4 205: 2.4 230: 2.3 137: -2.3 204: 2.3 226: 2.2 141: -2.2 228: 2.2 165: 2.2 158: 2.1 223: -2.1 86: -2.1 176: -2.0 210: 2.0 93: -1.9 220: 1.9 88: -1.9 127: -1.9 218: 1.9 17: -1.8 7: -1.8 75: -1.8 134: -1.8 60: -1.8 194: 1.8 4: 1.7 219: 1.7 115: -1.7 19: -1.7 196: 1.6 235: -1.6 107: 1.6 214: 1.6 166: -1.6 37: 1.6 39: 1.6 78: -1.5 64: -1.5 212: -1.5 222: -1.5 177: -1.5 82: 1.5 152: 77 37 40 76 37 39 188278.0382 0.1273 0.050 236:109 62 48 108 62 47 274217.1148 -0.1257 0.050 101: 90 26 64 89 26 63 188886.3974 0.1249 0.050 225: 76 41 36 75 41 35 192333.9798 -0.1246 0.050 190:118 49 69 117 49 68 272595.9903 -0.1244 0.050 163:125 40 85 124 40 84 268293.5650 -0.1244 0.050 203:113 54 59 112 54 58 274824.0566 -0.1240 0.050 73: 97 18 79 96 18 78 187124.7505 0.1216 0.050 159:126 39 87 125 39 86 268240.1171 0.1203 0.050 205:103 55 48 102 55 47 271497.0748 0.1199 0.050 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM