Salicyl aldehyde, OD isotopomer Tue Dec 20 13:55:56 2016 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! ! a.R-type ! 1: 1 0 1 0 0 0 0 1 2487.8732 -0.0003 0.002 2: 1 0 1 2 0 0 0 1 2487.9451 0.0025 0.002 3: 1 0 1 1 0 0 0 1 2487.9881 -0.0005 0.002 ! 4: 2 1 1 1 1 1 0 0 5444.2787 -0.0005 0.002 5: 2 1 1 3 1 1 0 2 5444.3398 -0.0001 0.002 6: 2 1 1 2 1 1 0 1 5444.3875 0.0008 0.002 ! 7: 2 1 2 1 1 1 1 0 4507.4067 0.0028 0.002 8: 2 1 2 3 1 1 1 2 4507.4403 0.0006 0.002 9: 2 1 2 1 1 1 1 1 4507.4231 -0.0038 0.002 10: 2 1 2 2 1 1 1 1 4507.4916 0.0033 0.002 ! 11: 2 0 2 3 1 0 1 2 4891.9837 -0.0003 0.002 12: 2 0 2 1 1 0 1 0 4892.0237 -0.0005 0.002 13: 2 0 2 2 1 0 1 2 4892.0389 0.0031 0.002 14: 2 0 2 1 1 0 1 1 4891.9100 0.0007 0.002 ! 15: 3 1 2 2 2 1 1 1 8108.4658 0.0025 0.002 -0.0042 0.22 16: 3 1 2 4 2 1 1 3 8108.4658 -0.0003 0.002 -0.0042 0.46 17: 3 1 2 3 2 1 1 2 8108.4658 -0.0143 0.002 -0.0042 0.32 ! 18: 4 0 4 5 3 0 3 4 9236.8521 0.0037 0.002 0.0011 0.42 19: 4 0 4 3 3 0 3 2 9236.8521 -0.0003 0.002 0.0011 0.25 20: 4 0 4 4 3 0 3 3 9236.8521 -0.0013 0.002 0.0011 0.33 ! 21: 4 1 4 5 3 1 3 4 8871.9625 0.0057 0.002 22: 4 1 3 5 3 1 2 4 10689.5453 0.0042 0.002 ! 23: 4 1 4 5 3 0 3 4 9761.6962 -0.0006 0.002 -0.0032 0.43 24: 4 1 4 3 3 0 3 2 9761.6962 -0.0046 0.002 -0.0032 0.25 25: 4 1 4 4 3 0 3 3 9761.6962 -0.0053 0.002 -0.0032 0.33 ! 26: 5 1 5 6 4 1 4 5 10986.4383 0.0020 0.002 -0.0001 0.40 27: 5 1 5 4 4 1 4 3 10986.4383 -0.0002 0.002 -0.0001 0.27 28: 5 1 5 5 4 1 4 4 10986.4383 -0.0025 0.002 -0.0001 0.33 ! 29: 5 0 5 6 4 0 4 5 11232.5877 0.0025 0.002 0.0005 0.40 30: 5 0 5 4 4 0 4 3 11232.5877 0.0001 0.002 0.0005 0.27 31: 5 0 5 5 4 0 4 4 11232.5877 -0.0016 0.002 0.0005 0.33 ! 32: 5 1 4 6 4 1 3 5 13141.2051 0.0027 0.002 0.0008 0.41 33: 5 1 4 4 4 1 3 3 13141.2051 0.0022 0.002 0.0008 0.27 34: 5 1 4 5 4 1 3 4 13141.2051 -0.0026 0.002 0.0008 0.33 ! 35: 5 2 4 6 4 2 3 5 12253.7730 -0.0040 0.002 36: 5 2 3 4 4 2 2 3 13453.7962 0.0013 0.002 -0.0023 0.27 37: 5 2 3 6 4 2 2 5 13453.7962 0.0001 0.002 -0.0023 0.40 38: 5 2 3 5 4 2 2 4 13453.7962 -0.0083 0.002 -0.0023 0.33 ! 39: 5 3 2 6 4 3 1 5 12829.5063 0.0021 0.002 -0.0035 0.40 40: 5 3 2 4 4 3 1 3 12829.5063 0.0077 0.002 -0.0035 0.27 41: 5 3 2 5 4 3 1 4 12829.5063 -0.0196 0.002 -0.0035 0.33 ! 42/ 5 3 3 6 4 3 2 5 12642.1165 0.0071 0.002 ! 43: 5 4 1 6 4 4 0 5 12632.7784 -0.0017 0.002 44: 5 4 2 6 4 4 1 5 12625.6510 0.0014 0.002 45: 5 4 2 5 4 4 1 4 12625.6895 -0.0003 0.002 ! ! b.R-type ! 46: 1 1 1 1 0 0 0 1 4194.1183 -0.0051 0.002 47: 1 1 1 2 0 0 0 1 4194.1363 0.0036 0.002 ! 48: 2 1 2 1 1 0 1 1 6213.5615 -0.0002 0.002 49: 2 1 2 3 1 0 1 2 6213.6314 0.0017 0.002 50: 2 1 2 1 1 0 1 0 6213.6774 0.0005 0.002 ! 51: 2 2 0 2 1 1 1 2 11115.2147 0.0099 0.002 0.0030 0.25 52: 2 2 0 2 1 1 1 1 11115.2147 0.0007 0.002 0.0030 0.75 53: 2 2 0 3 1 1 1 2 11115.2562 -0.0003 0.002 ! 54: 3 1 3 4 2 0 2 3 8034.3436 0.0012 0.002 -0.0017 0.46 55: 3 1 3 3 2 0 2 2 8034.3436 -0.0013 0.002 -0.0017 0.32 56: 3 1 3 2 2 0 2 1 8034.3436 -0.0084 0.002 -0.0017 0.22 ! 57: 3 2 2 3 2 1 1 2 12582.3792 0.0060 0.002 -0.0019 0.32 58: 3 2 2 4 2 1 1 3 12582.3792 -0.0038 0.002 -0.0019 0.46 59: 3 2 2 2 2 1 1 1 12582.3792 -0.0093 0.002 -0.0019 0.22 ! 60: 4 1 4 5 3 0 3 4 9761.6962 -0.0006 0.002 -0.0032 0.43 61: 4 1 4 3 3 0 3 2 9761.6962 -0.0046 0.002 -0.0032 0.25 62: 4 1 4 4 3 0 3 3 9761.6962 -0.0053 0.002 -0.0032 0.32 ! 63: 4 0 4 5 3 1 3 4 8347.1086 0.0002 0.002 -0.0030 0.43 64: 4 0 4 3 3 1 3 2 8347.1086 -0.0028 0.002 -0.0030 0.25 65: 4 0 4 4 3 1 3 3 8347.1086 -0.0074 0.002 -0.0030 0.33 ! 66: 4 2 3 4 3 1 2 3 14359.9162 0.0028 0.002 0.0006 0.33 67: 4 2 3 5 3 1 2 4 14359.9162 0.0005 0.002 0.0006 0.43 68: 4 2 3 3 3 1 2 2 14359.9162 -0.0023 0.002 0.0006 0.25 ! 69: 5 1 5 6 4 0 4 5 11511.2862 0.0015 0.002 -0.0005 0.41 70: 5 1 5 4 4 0 4 3 11511.2862 -0.0008 0.002 -0.0005 0.27 71: 5 1 5 5 4 0 4 4 11511.2862 -0.0028 0.002 -0.0005 0.33 ! 72: 5 0 5 6 4 1 4 5 10707.7392 0.0024 0.002 0.0004 0.41 73: 5 0 5 4 4 1 4 3 10707.7392 0.0001 0.002 0.0004 0.27 74: 5 0 5 5 4 1 4 4 10707.7392 -0.0020 0.002 0.0004 0.33 ! 75: 5 2 4 6 4 1 3 5 15924.1531 0.0014 0.002 0.0004 0.40 76: 5 2 4 4 4 1 3 3 15924.1531 0.0001 0.002 0.0004 0.27 77: 5 2 4 5 4 1 3 4 15924.1531 -0.0007 0.002 0.0004 0.33 ! ! b.Q-type ! 78: 2 1 1 2 2 0 2 2 2726.9595 0.0012 0.002 79: 2 1 1 3 2 0 2 3 2727.0010 0.0008 0.002 80: 2 1 1 1 2 0 2 1 2727.0231 -0.0003 0.002 ! 81: 2 2 0 2 2 1 1 2 5202.4011 0.0002 0.002 82: 2 2 0 3 2 1 1 3 5202.4627 0.0002 0.002 83: 2 2 0 1 2 1 1 1 5202.4957 -0.0010 0.002 ! 84: 3 1 2 3 3 0 3 3 3690.8306 -0.0001 0.002 85: 3 1 2 4 3 0 3 4 3690.8660 0.0020 0.002 -0.0020 0.65 86: 3 1 2 2 3 0 3 2 3690.8660 -0.0095 0.002 -0.0020 0.35 ! ! H.Jones, R.F.Curl, Jr., J.Mol.Spectrosc. 42,65-74(1972) ! 87: 11 2 9 12 10 2 8 11 27793.0400 -0.0410 0.150 88: 11 3 9 12 10 3 8 11 26986.7800 0.0009 0.150 89: 11 3 8 12 10 3 7 11 29741.1700 -0.0728 0.150 90: 11 4 8 12 10 4 7 11 28011.2600 0.0139 0.150 91: 11 4 7 12 10 4 6 11 29559.1400 -0.0707 0.150 92: 11 5 7 12 10 5 6 11 28206.2000 0.0869 0.150 93: 11 5 6 12 10 5 5 11 28507.0500 0.0542 0.150 94: 11 6 6 12 10 6 5 11 28061.6200 0.1394 0.150 95: 11 6 5 12 10 6 4 11 28085.6500 0.0897 0.150 96: 11 7 4 12 10 7 3 11 27919.8500 -0.1200 0.150 97: 11 8 3 12 10 8 2 11 27823.8000 0.1187 0.150 98/ 11 9 2 12 10 9 1 11 27759.8000 0.4877 0.150 ! 99: 12 1 11 13 11 1 10 12 27309.3300 0.0260 0.150 100: 12 2 11 13 11 2 10 12 27261.7300 0.0598 0.150 101: 12 2 10 13 11 2 9 12 29677.5000 0.4171 0.150 102: 12 3 10 13 11 3 9 12 29142.9300 0.0321 0.150 103: 12 3 9 13 11 3 8 12 32091.5100 -0.0029 0.150 104: 12 4 9 13 11 4 8 12 30430.1900 0.0633 0.150 105: 12 4 8 13 11 4 7 12 32559.4200 0.0238 0.150 106: 12 5 8 13 11 5 7 12 30830.2000 0.0079 0.150 107: 12 5 7 13 11 5 6 12 31434.1800 -0.0143 0.150 108: 12 6 7 13 11 6 6 12 30716.3200 0.0875 0.150 109: 12 6 6 13 11 6 5 12 30780.6400 -0.2179 0.150 110: 12 7 6 13 11 7 5 12 30540.6000 0.1537 0.150 111: 12 7 5 13 11 7 4 12 30543.9200 -0.2330 0.150 112: 12 8 4 13 11 8 3 12 30416.3600 0.0103 0.150 113: 12 9 3 13 11 9 2 12 30332.2200 0.0387 0.150 114: 12 10 2 13 11 10 1 12 30272.9000 0.0530 0.150 ! 115: 13 0 13 14 12 0 12 13 27264.4500 -0.0410 0.150 116: 13 1 12 14 12 1 11 13 29311.2200 -0.1502 0.150 117: 13 2 12 14 12 2 11 13 29288.4800 0.0298 0.150 ! 118: 14 0 14 15 13 0 13 14 29283.4600 -0.0855 0.150 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated): 10000 A /MHz 3184.38144(23) 1 20000 B /MHz 1478.20014(17) 2 30000 C /MHz 1009.75024(14) 3 200 DJ /kHz 0.0329(25) 4 1100 DJK /kHz [ 0.1521] 5 2000 DK /kHz [ 0.3469] 6 40100 delJ /kHz [ 0.01016] 7 41000 delK /kHz 0.096(26) 8 110010000 X.aa*3/2 /MHz 0.2301(22) 9 110040000 X(b-c)/4 /MHz 0.02302(99) 10 110610000 X.ab /MHz [ 0.13] 11 MICROWAVE AVG = 0.011287 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.089380 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.13082 1.13082 distinct frequency lines in fit: 84 distinct parameters of fit: 7 upper state lower state overall limits of quantum number 1: 1 14 0 13 0 14 limits of quantum number 2: 0 10 0 10 0 10 limits of quantum number 3: 0 14 0 13 0 14 limits of quantum number 4: 0 15 0 14 0 15 frequency range: 2487 32559 Standard errors are obtained by muliplying the previous errors by: 1.181103 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded) 10000 A /MHz 3184.38145(27) 1 20000 B /MHz 1478.20015(20) 2 30000 C /MHz 1009.75024(17) 3 200 DJ /kHz 0.0329(30) 4 1100 DJK /kHz [ 0.1521] 5 2000 DK /kHz [ 0.3469] 6 40100 delJ /kHz [ 0.01016] 7 41000 delK /kHz 0.097(31) 8 110010000 X.aa*3/2 /MHz 0.2301(26) 9 110040000 X(b-c)/4 /MHz 0.0230(11) 10 110610000 X.ab /MHz [ 0.13] 11 ------------------------------------------------------------------------------------------ Worst fitted constants, with greater than 20% uncertainty: % 41000 delK /kHz 0.097(31) 8 32.1 ------------------------------------------------------------------------------------------ CORRELATION COEFFICIENTS, C.ij: A B C -DJ -delK X.aa*3/2 X(b-c)/4 A 1.0000 B 0.2754 1.0000 C -0.0142 0.0535 1.0000 -DJ -0.2224 -0.6927 -0.6125 1.0000 -delK -0.0535 -0.5115 0.5220 0.1476 1.0000 X.aa*3/2 0.0302 0.0970 0.0425 -0.0873 -0.0318 1.0000 X(b-c)/4 0.1528 0.1535 0.1144 -0.1627 -0.0024 0.0286 1.0000 Mean value of |C.ij|, i.ne.j = 0.1909 Mean value of C.ij, i.ne.j = -0.0368 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 42: 3.6 98: 3.3 21: 2.9 101: 2.8 46: -2.6 22: 2.1 15: -2.1 35: -2.0 9: -1.9 47: 1.8 39: -1.8 10: 1.6 60: -1.6 23: -1.6 111: -1.6 13: 1.5 51: 1.5 63: -1.5 109: -1.5 7: 1.4 2: 1.2 36: -1.2 110: 1.0 116: -1.0 85: -1.0 57: -0.9 94: 0.9 43: -0.8 49: 0.8 54: -0.8 96: -0.8 97: 0.8 44: 0.7 78: 0.6 95: 0.6 108: 0.6 92: 0.6 118: -0.6 18: 0.5 83: -0.5 89: -0.5 91: -0.5 104: 0.4 32: 0.4 6: 0.4 79: 0.4 100: 0.4 93: 0.4 114: 0.4 14: 0.3 42/ 5 3 3 6 4 3 2 5 12642.1165 0.0071 0.002 98/ 11 9 2 12 10 9 1 11 27759.8000 0.4877 0.150 21: 4 1 4 5 3 1 3 4 8871.9625 0.0057 0.002 101: 12 2 10 13 11 2 9 12 29677.5000 0.4171 0.150 46: 1 1 1 1 0 0 0 1 4194.1183 -0.0051 0.002 22: 4 1 3 5 3 1 2 4 10689.5453 0.0042 0.002 15: 3 1 2 2 2 1 1 1 8108.4658 0.0025 0.002 -0.0042 0.22 35: 5 2 4 6 4 2 3 5 12253.7730 -0.0040 0.002 9: 2 1 2 1 1 1 1 1 4507.4231 -0.0038 0.002 47: 1 1 1 2 0 0 0 1 4194.1363 0.0036 0.002 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM