Phenol, v=newb (Bist et al. = 18b,B2 403cm-1) Wed Jan 19 16:16:01 2022 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! ! MMW 0-1 ! 1: 25 1 25 0 24 0 24 1 91186.2051 -0.0379 0.050 2: 26 1 26 0 25 0 25 1 94763.0560 -0.0605 0.050 3: 28 1 28 0 27 0 27 1 101916.7844 -0.0036 0.050 4: 29 1 29 0 28 0 28 1 105493.5397 -0.0426 0.050 5: 30 1 30 0 29 0 29 1 109070.3120 -0.0346 0.050 6: 31 1 31 0 30 0 30 1 112647.0870 0.0077 0.050 7: 32 1 32 0 31 0 31 1 116223.8130 0.0342 0.050 8: 33 1 33 0 32 0 32 1 119800.4984 0.0546 0.050 9: 34 1 34 0 33 0 33 1 123377.1084 0.0354 0.050 ! 10: 24 2 23 0 23 1 22 1 91201.8674 0.0114 0.050 11: 25 2 24 0 24 1 23 1 94777.9636 0.0397 0.050 12: 26 2 25 0 25 1 24 1 98354.0673 0.0435 0.050 13: 27 2 26 0 26 1 25 1 101930.1861 0.0485 0.050 14: 28 2 27 0 27 1 26 1 105506.2915 0.0404 0.050 15: 29 2 28 0 28 1 27 1 109082.3711 0.0190 0.050 16: 30 2 29 0 29 1 28 1 112658.4254 -0.0049 0.050 17: 31 2 30 0 30 1 29 1 116234.3919 -0.0848 0.050 18: 32 2 31 0 31 1 30 1 119810.3882 -0.0951 0.050 ! 19: 23 3 21 0 22 2 20 1 91240.5335 -0.0256 0.050 20: 24 3 22 0 23 2 21 1 94813.1911 0.0298 0.050 21: 26 3 24 0 25 2 23 1 101960.1486 0.0261 0.050 22: 27 3 25 0 26 2 24 1 105534.1874 0.0406 0.050 23: 28 3 26 0 27 2 25 1 109108.4311 0.0273 0.050 24: 29 3 27 0 28 2 26 1 112682.8884 0.0578 0.050 25: 30 3 28 0 29 2 27 1 116257.3858 0.0065 0.050 26: 31 3 29 0 30 2 28 1 119831.9605 -0.0505 0.050 ! 27: 24 3 21 0 23 4 20 1 98461.2686 0.0127 0.050 28: 25 3 22 0 24 4 21 1 102029.9081 -0.0321 0.050 29: 26 3 23 0 25 4 22 1 105598.5387 -0.0042 0.050 30: 26 4 23 0 25 3 22 1 105601.0127 -0.0592 0.050 31: 27 3 24 0 26 4 23 1 109167.6319 0.0118 0.050 32: 30 3 27 0 29 4 26 1 119878.6181 0.0428 0.050 0.0098 0.67 33: 30 4 27 0 29 3 26 1 119878.6181 -0.0560 0.050 0.0098 0.33 ! ! MMW 1-0 ! 34: 25 1 25 1 24 0 24 0 91262.4347 -0.0583 0.050 35: 26 1 26 1 25 0 25 0 94839.3093 -0.0549 0.050 36: 27 1 27 1 26 0 26 0 98416.1573 -0.0537 0.050 37: 28 1 28 1 27 0 27 0 101993.0137 -0.0177 0.050 38: 29 1 29 1 28 0 28 0 105569.7889 -0.0349 0.050 39: 30 1 30 1 29 0 29 0 109146.5623 -0.0240 0.050 40: 31 1 31 1 30 0 30 0 112723.3401 0.0228 0.050 near blend 41: 32 1 32 1 31 0 31 0 116300.0478 0.0325 0.050 42: 33 1 33 1 32 0 32 0 119876.7341 0.0551 0.050 43: 34 1 34 1 33 0 33 0 123453.3595 0.0525 0.050 ! 44: 24 2 23 1 23 1 22 0 91277.8518 -0.0072 0.050 45: 25 2 24 1 24 1 23 0 94853.9296 0.0166 0.050 46: 27 2 26 1 26 1 25 0 102006.1780 0.0788 0.050 47: 28 2 27 1 27 1 26 0 105582.2443 0.0452 0.050 48: 29 2 28 1 28 1 27 0 109158.3309 0.0442 0.050 49: 30 2 29 1 29 1 28 0 112734.4019 0.0502 0.050 50: 31 2 30 1 30 1 29 0 116310.3759 -0.0090 0.050 51: 32 2 31 1 31 1 30 0 119886.2981 -0.0805 0.050 52/ 33 2 32 1 32 1 31 0 123462.1327 -0.1926 0.050 ! 53: 26 3 24 1 25 2 23 0 102035.8707 0.0180 0.050 54: 27 3 25 1 26 2 24 0 105609.8748 0.0232 0.050 55: 28 3 26 1 27 2 25 0 109184.1187 0.0353 0.050 56: 29 3 27 1 28 2 26 0 112758.5407 0.0556 0.050 57: 23 2 21 1 22 3 20 0 91315.2737 -0.0122 0.050 58: 24 2 22 1 23 3 21 0 94888.4425 -0.0283 0.050 59: 25 2 23 1 24 3 22 0 98462.0737 0.1045 0.050 0.1046 1.00 60: 25 3 23 1 24 2 22 0 98462.0737 -0.0997 0.050 0.1046 0.00 61: 26 2 24 1 25 3 23 0 102035.8690 0.1041 0.050 0.0750 0.67 62: 26 3 24 1 25 2 23 0 102035.8690 0.0163 0.050 0.0750 0.33 ! 63: 22 4 19 1 21 3 18 0 91446.7257 -0.1288 0.050 64: 23 4 20 1 22 3 19 0 94992.5720 -0.0928 0.050 65: 23 3 20 1 22 4 19 0 94966.6609 -0.0847 0.050 66: 24 4 21 1 23 3 20 0 98548.9767 0.0403 0.050 67: 24 3 21 1 23 4 20 0 98536.8367 -0.0191 0.050 68: 25 3 22 1 24 4 21 0 102105.4553 -0.0406 0.050 69: 26 4 23 1 25 3 22 0 105676.6135 0.0250 0.050 70: 26 3 23 1 25 4 22 0 105674.0436 -0.0157 0.050 71: 27 3 24 1 26 4 23 0 109243.1464 0.0478 0.050 72: 27 4 24 1 26 3 23 0 109244.3294 0.0916 0.050 73: 30 3 27 1 29 4 26 0 119954.0299 0.0872 0.050 0.0214 0.33 74: 30 4 27 1 29 3 26 0 119954.0299 -0.0115 0.050 0.0214 0.67 75: 31 3 28 1 30 4 27 0 123525.2737 -0.0004 0.050 -0.0292 0.33 76: 31 4 28 1 30 3 27 0 123525.2737 -0.0435 0.050 -0.0292 0.67 ! ! WG-FTMW ! ! Q-branch ! 77: 2 2 1 0 2 1 2 1 11597.5273 0.0008 0.020 78: 2 2 1 1 2 1 2 0 11673.8239 0.0138 0.020 79: 3 2 1 0 3 1 2 1 8674.2018 -0.0188 0.020 near strong line 80: 3 2 1 1 3 1 2 0 8750.5167 0.0112 0.020 81: 3 2 2 0 3 1 3 1 12927.7308 0.0169 0.020 82: 3 2 2 1 3 1 3 0 13004.0015 0.0072 0.020 83: 3 3 0 0 3 2 1 1 16672.3970 0.0161 0.020 84: 3 3 1 1 3 2 2 0 17441.3057 0.0188 0.020 85: 4 2 3 1 4 1 4 0 14799.8373 0.0107 0.020 86: 4 1 3 0 4 0 4 1 9092.5953 0.0078 0.020 87: 4 1 3 1 4 0 4 0 9168.8916 -0.0141 0.020 88: 4 2 2 0 4 1 3 1 8506.7653 0.0118 0.020 89: 4 2 2 1 4 1 3 0 8583.0462 0.0087 0.020 90: 4 2 3 0 4 1 4 1 14723.5709 0.0194 0.020 91: 4 3 2 0 4 2 3 1 17732.4306 0.0132 0.020 92: 5 2 3 1 5 1 4 0 9123.8818 0.0016 0.020 93: 5 1 4 0 5 0 5 1 12472.9961 0.0022 0.020 94: 5 1 4 1 5 0 5 0 12549.2750 -0.0249 0.020 95: 5 2 3 0 5 1 4 1 9047.6022 0.0023 0.020 96: 5 2 4 0 5 1 5 1 16968.5031 0.0074 0.020 97: 5 2 4 1 5 1 5 0 17044.7729 0.0099 0.020 98: 5 3 2 1 5 2 3 0 14849.0892 -0.0023 0.020 99: 5 3 2 0 5 2 3 1 14772.8909 -0.0053 0.020 100: 6 1 5 0 6 0 6 1 16399.8168 0.0013 0.020 101: 6 2 4 0 6 1 5 1 10501.8873 -0.0063 0.020 102: 6 2 4 1 6 1 5 0 10578.1610 -0.0037 0.020 103: 6 3 3 0 6 2 4 1 13664.6864 0.0120 0.020 104: 6 3 3 1 6 2 4 0 13740.8775 0.0044 0.020 105: 6 1 5 1 6 0 6 0 16476.1095 0.0051 0.020 106: 7 2 5 0 7 1 6 1 12977.6873 -0.0088 0.020 107: 7 2 5 1 7 1 6 0 13053.9493 -0.0013 0.020 108: 7 3 4 0 7 2 5 1 12973.9620 -0.0048 0.020 109: 7 3 4 1 7 2 5 0 13050.1681 0.0005 0.020 110: 8 3 5 1 8 2 6 0 13151.2987 -0.0135 0.020 111: 8 3 5 0 8 2 6 1 13075.1057 -0.0085 0.020 112: 8 2 6 0 8 1 7 1 16411.8097 -0.0058 0.020 113: 8 2 6 1 8 1 7 0 16488.0385 -0.0074 0.020 114: 9 3 6 1 9 2 7 0 14297.6382 -0.0098 0.020 115: 9 3 6 0 9 2 7 1 14221.4565 -0.0053 0.020 116: 10 3 7 1 10 2 8 0 16609.8592 -0.0199 0.020 117: 10 3 7 0 10 2 8 1 16533.7056 -0.0109 0.020 118: 10 4 6 0 10 3 7 1 17411.4988 -0.0090 0.020 119: 10 4 6 1 10 3 7 0 17487.5797 -0.0118 0.020 120: 11 4 7 0 11 3 8 1 17047.2725 -0.0019 0.020 121: 11 4 7 1 11 3 8 0 17123.3534 -0.0056 0.020 122: 12 4 8 0 12 3 9 1 17824.8677 0.0057 0.020 123: 12 4 8 1 12 3 9 0 17900.9316 -0.0032 0.020 ! ! R-branch ! 124: 2 1 2 0 1 0 1 1 10995.0297 0.0048 0.020 125: 2 1 2 1 1 0 1 0 11071.3662 0.0098 0.050 unequal blend with 2vb 126: 3 1 3 1 2 0 2 0 14295.9945 0.0163 0.020 127: 3 0 3 0 2 1 2 1 10255.4958 -0.0028 0.020 128: 3 1 3 0 2 0 2 1 14219.6594 0.0092 0.020 129: 3 0 3 1 2 1 2 0 10331.8360 0.0106 0.020 130: 3 3 0 1 3 2 1 0 16748.5878 0.0162 0.020 131: 4 1 4 1 3 0 3 0 17353.5264 0.0060 0.020 132: 4 1 3 1 3 2 2 0 10974.2615 -0.0157 0.020 133: 4 0 4 0 3 1 3 1 14733.0994 0.0140 0.020 134: 4 0 4 1 3 1 3 0 14809.4034 -0.0011 0.020 135: 4 1 4 0 3 0 3 1 17277.2156 0.0168 0.020 136: 4 1 3 0 3 2 2 1 10897.9823 -0.0154 0.020 137: 5 1 4 0 4 2 3 1 16670.9925 -0.0096 0.020 138: 5 1 4 1 4 2 3 0 16747.2665 -0.0077 0.020 139: 6 2 4 0 5 3 3 1 14375.1501 -0.0275 0.020 140: 6 2 4 1 5 3 3 0 14451.3672 -0.0022 0.020 141: 7 2 6 1 6 3 3 0 9021.5854 0.0039 0.020 142: 7 3 4 0 6 4 3 1 9988.5095 0.0046 0.020 143: 7 3 4 1 6 4 3 0 10064.5536 -0.0059 0.020 144: 8 2 7 0 7 3 4 1 9728.0882 0.0204 0.020 145: 8 3 5 0 7 4 4 1 16543.8754 -0.0020 0.020 146: 8 3 5 1 7 4 4 0 16619.9437 0.0067 0.020 147: 8 3 6 0 7 4 3 1 11066.4673 -0.0071 0.020 148: 8 3 6 1 7 4 3 0 11142.5079 -0.0014 0.020 149: 9 2 8 1 8 3 5 0 9102.7445 0.0308 0.020 150: 9 4 6 0 8 5 3 1 10145.3924 0.0135 0.020 151: 9 4 6 1 8 5 3 0 10221.2365 0.0096 0.020 152: 9 4 5 0 8 5 4 1 11812.7127 0.0073 0.020 153: 9 4 5 1 8 5 4 0 11888.5866 0.0173 0.020 154: 10 3 8 0 9 4 5 1 16558.6525 -0.0160 0.020 155: 10 4 7 0 9 5 4 1 14648.2654 -0.0171 0.020 156: 10 4 7 1 9 5 4 0 14724.1302 0.0014 0.020 157: 10 5 5 0 9 6 4 1 8324.8481 0.0353 0.020 158: 11 5 7 1 10 6 4 0 12955.8818 -0.0127 0.020 159: 11 5 6 1 10 6 5 0 13842.3723 0.0213 0.020 160: 11 5 6 0 10 6 5 1 13766.7456 0.0166 0.020 161: 11 5 7 0 10 6 4 1 12880.2900 0.0057 0.020 162: 11 3 9 1 10 4 6 0 17520.8725 -0.0340 0.020 163: 11 3 9 0 10 4 6 1 17444.8530 -0.0273 0.020 164: 12 5 8 1 11 6 5 0 17822.2561 0.0008 0.020 165: 12 3 10 0 11 4 7 1 16754.5095 -0.0270 0.020 166: 12 5 8 0 11 6 5 1 17746.6227 -0.0220 0.020 167: 12 6 7 1 11 7 4 0 10489.9011 0.0207 0.020 168: 12 6 6 0 11 7 5 1 10586.5923 -0.0085 0.020 169: 12 6 7 0 11 7 4 1 10414.5971 0.0389 0.020 170: 13 6 7 0 12 7 6 1 15888.9844 -0.0021 0.020 171: 13 6 7 1 12 7 6 0 15964.3126 -0.0055 0.020 172: 13 6 8 1 12 7 5 0 15521.4916 0.0156 0.020 173: 13 3 11 0 12 4 8 1 14474.1584 0.0111 0.020 174: 13 6 8 0 12 7 5 1 15446.1761 0.0243 0.020 175/ 14 7 7 0 13 8 6 1 12901.5326 -0.0724 0.020 176/ 14 7 7 1 13 8 6 0 12976.5195 -0.0733 0.020 177: 14 7 8 1 13 8 5 0 12895.5859 0.0436 0.020 178: 14 7 8 0 13 8 5 1 12820.5851 0.0289 0.020 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A(0+) /MHz 5667.2113(58) 1 20000 B(0+) /MHz 2618.6173(56) 2 30000 C(0+) /MHz 1788.65934(48) 3 10011 A(0-) /MHz 5667.1993(57) 4 20011 B(0-) /MHz 2618.6173(56) 5 30011 C(0-) /MHz 1788.65937(48) 6 299 DelJ(0+) /kHz 0.1202(16) 7 1199 DelJK(0+) /kHz 0.926(17) 8 2099 DelK(0+) /kHz -0.033(21) 9 40199 delJ(0+) /kHz 0.04270(92) 10 41099 delK(0+) /kHz -0.133(12) 11 399 HJ /Hz [ 0.] 12 1299 HJK /Hz -1.278(20) 13 2199 HKJ /Hz [ 0.] 14 3099 HK /Hz [ 0.] 15 40299 hJ /Hz -0.00122(24) 16 41199 hJK /Hz [ 0.] 17 42099 hK /Hz -5.55(18) 18 11 DelE /MHz 38.1727(32) 19 610001 Fab /MHz 6.9(12) 20 611001 FabK /MHz [ 0.] 21 MICROWAVE AVG = 0.000260 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.036699 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.96502 0.96502 distinct frequency lines in fit: 173 distinct parameters of fit: 16 MICROWAVE lines fitted lines lines RMS RMS ERROR J range Ka range freq. range total dv=0 dv.ne.0 UNFITTD e>900 v"= 0 88 0 88 0 0 0.042922 1.04616 1 34 0 8 8583 123525 v"= 1 85 0 85 0 0 0.028807 0.87064 1 34 0 8 8325 123377 -------------------------------------------------------------------------------------------- total: 173 0 173 0 0 0.036672 0.96392 NOTE: the RMS values above are for Nlines statistics, but the 'total' values may differ slightly from those in the .FIT file since the o-c values for this evaluation are as rounded in the .FIT. PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A(0+) /MHz 5667.2113(59) 1 20000 B(0+) /MHz 2618.6173(57) 2 30000 C(0+) /MHz 1788.65934(49) 3 10011 A(0-) /MHz 5667.1993(58) 4 20011 B(0-) /MHz 2618.6173(57) 5 30011 C(0-) /MHz 1788.65937(49) 6 299 DelJ(0+) /kHz 0.1202(16) 7 1199 DelJK(0+) /kHz 0.927(17) 8 2099 DelK(0+) /kHz -0.034(21) 9 40199 delJ(0+) /kHz 0.04270(93) 10 41099 delK(0+) /kHz -0.134(12) 11 399 HJ /Hz [ 0.] 12 1299 HJK /Hz -1.279(21) 13 2199 HKJ /Hz [ 0.] 14 3099 HK /Hz [ 0.] 15 40299 hJ /Hz -0.00123(25) 16 41199 hJK /Hz [ 0.] 17 42099 hK /Hz -5.55(18) 18 11 DelE /MHz 38.1727(32) 19 610001 Fab /MHz 7.0(12) 20 611001 FabK /MHz [ 0.] 21 ------------------------------------------------------------------------------------------ Worst fitted parameters, with greater than 20% uncertainty: % 2099 DelK(0+) /kHz -0.034(21) 9 62.9 40299 hJ /Hz -0.00123(25) 16 20.1 ------------------------------------------------------------------------------------------ CORRELATION COEFFICIENTS, C.ij: A(0+) B(0+) C(0+) A(0-) B(0-) C(0-) -DelJ(0+ -DelJK(0 A(0+) 1.0000 B(0+) -0.9511 1.0000 C(0+) 0.1328 0.0851 1.0000 A(0-) 0.9995 -0.9504 0.1350 1.0000 B(0-) -0.9508 0.9999 0.0852 -0.9503 1.0000 C(0-) 0.1441 0.0735 0.9997 0.1464 0.0735 1.0000 -DelJ(0+) -0.1774 0.0687 -0.0605 -0.1761 0.0673 -0.0607 1.0000 -DelJK(0+) -0.0247 -0.1251 -0.3928 -0.0255 -0.1253 -0.3920 -0.1786 1.0000 -DelK(0+) -0.0277 0.0642 0.2917 -0.0274 0.0634 0.2919 0.4280 -0.7453 -delJ(0+) -0.1049 0.0487 0.1363 -0.1033 0.0474 0.1364 0.8939 -0.0873 -delK(0+) -0.1529 0.1727 0.5443 -0.1508 0.1719 0.5433 0.1802 -0.2948 HJK -0.0895 0.1965 0.4625 -0.0881 0.1971 0.4606 -0.0329 -0.4339 hJ -0.0886 0.0618 -0.1670 -0.0889 0.0620 -0.1677 -0.0277 -0.2836 hK -0.1128 0.0761 -0.0747 -0.1123 0.0763 -0.0757 0.4141 0.1785 DelE -0.4580 0.4740 0.0132 -0.4624 0.4696 0.0083 0.0619 -0.0340 Fab -0.9723 0.9952 0.0258 -0.9718 0.9951 0.0142 0.1331 -0.1048 -DelK(0+ -delJ(0+ -delK(0+ HJK hJ hK DelE Fab -DelK(0+) 1.0000 -delJ(0+) 0.3593 1.0000 -delK(0+) 0.2756 0.0582 1.0000 HJK -0.0131 -0.0339 0.4515 1.0000 hJ 0.0564 -0.4429 0.3565 0.2990 1.0000 hK -0.3146 0.4654 -0.2269 0.4485 -0.0797 1.0000 DelE 0.0387 0.0527 0.0684 0.0460 0.0094 0.0204 1.0000 Fab 0.0638 0.0957 0.1717 0.1767 0.0687 0.1034 0.4732 1.0000 Mean value of |C.ij|, i.ne.j = 0.2563 Mean value of C.ij, i.ne.j = 0.0364 Worst correlations, with absolute value greater than 0.9950: 10011 A(0-) <-> 10000 A(0+) 0.999501 20011 B(0-) <-> 20000 B(0+) 0.999919 30011 C(0-) <-> 30000 C(0+) 0.999668 610001 Fab <-> 20000 B(0+) 0.995171 610001 Fab <-> 20011 B(0-) 0.995118 Worst fitted lines (obs-calc/error): 52: -3.9 176: -3.7 175: -3.6 63: -2.6 177: 2.2 59: 2.1 169: 1.9 18: -1.9 64: -1.9 72: 1.8 157: 1.8 162: -1.7 17: -1.7 65: -1.7 51: -1.6 46: 1.6 149: 1.5 61: 1.5 178: 1.4 139: -1.4 163: -1.4 165: -1.3 94: -1.2 174: 1.2 2: -1.2 30: -1.2 34: -1.2 24: 1.2 56: 1.1 42: 1.1 166: -1.1 35: -1.1 8: 1.1 36: -1.1 159: 1.1 43: 1.0 167: 1.0 144: 1.0 26: -1.0 49: 1.0 116: -1.0 90: 1.0 13: 1.0 71: 1.0 79: -0.9 84: 0.9 47: 0.9 48: 0.9 12: 0.9 153: 0.9 52/ 33 2 32 1 32 1 31 0 123462.1327 -0.1926 0.050 176/ 14 7 7 1 13 8 6 0 12976.5195 -0.0733 0.020 175/ 14 7 7 0 13 8 6 1 12901.5326 -0.0724 0.020 63: 22 4 19 1 21 3 18 0 91446.7257 -0.1288 0.050 177: 14 7 8 1 13 8 5 0 12895.5859 0.0436 0.020 59: 25 2 23 1 24 3 22 0 98462.0737 0.1045 0.050 0.1046 1.00 169: 12 6 7 0 11 7 4 1 10414.5971 0.0389 0.020 18: 32 2 31 0 31 1 30 1 119810.3882 -0.0951 0.050 64: 23 4 20 1 22 3 19 0 94992.5720 -0.0928 0.050 72: 27 4 24 1 26 3 23 0 109244.3294 0.0916 0.050 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM