1,2-dichlorobenzene: 13C3 Tue May 02 16:17:54 2017 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! 1: 2 1 1 3 5 1 1 0 3 4 5095.5984 -0.0008 0.005 2: 2 1 1 2 2 1 1 0 0 1 5078.5274 -0.0063 0.005 3: 2 1 1 3 3 1 1 0 3 3 5078.9628 0.0138 0.005 4: 2 1 1 3 4 1 1 0 3 3 5079.4156 0.0071 0.005 5: 2 1 1 1 3 1 1 0 3 3 5081.9662 0.0006 0.005 6: 2 1 1 3 3 1 1 0 1 2 5083.3046 -0.0027 0.005 7: 2 1 1 3 2 1 1 0 1 2 5085.7499 -0.0074 0.005 8: 2 1 1 2 3 1 1 0 2 2 5091.1349 0.0044 0.005 9: 2 1 1 2 4 1 1 0 2 3 5091.2050 -0.0130 0.005 ! 10: 3 0 3 0 3 2 0 2 0 2 5791.4036 0.0024 0.005 11: 3 0 3 1 3 2 0 2 1 2 5791.5927 0.0005 0.005 12: 3 0 3 2 4 2 0 2 2 3 5791.7770 0.0004 0.005 13: 3 0 3 2 5 2 0 2 2 4 5791.8387 0.0018 0.005 14: 3 0 3 3 6 2 0 2 3 5 5793.3206 -0.0030 0.005 15: 3 0 3 3 4 2 0 2 3 3 5790.0943 0.0022 0.005 16: 3 0 3 1 4 2 0 2 1 3 5790.4414 0.0002 0.005 17: 3 0 3 2 3 2 0 2 2 2 5792.2395 -0.0078 0.005 18: 3 0 3 1 2 2 0 2 1 1 5792.3068 0.0024 0.005 19: 3 0 3 2 2 2 0 2 0 2 5803.0388 0.0009 0.005 20: 3 0 3 3 2 2 0 2 3 1 5783.7045 -0.0010 0.005 21: 3 0 3 1 3 2 0 2 1 3 5800.6240 0.0008 0.005 ! 22: 3 1 3 1 4 2 1 2 1 3 5647.0285 -0.0007 0.005 23: 3 1 3 0 3 2 1 2 2 2 5645.3831 -0.0061 0.005 24: 3 1 3 3 5 2 1 2 3 4 5647.5603 0.0010 0.005 25: 3 1 3 1 3 2 1 2 1 2 5649.7970 0.0010 0.005 26: 3 1 3 3 6 2 1 2 3 5 5650.3457 0.0001 0.005 27: 3 1 3 2 3 2 1 2 0 2 5650.2863 0.0139 0.005 28: 3 1 3 3 4 2 1 2 3 3 5644.0743 0.0052 0.005 29: 3 1 3 1 3 2 1 2 1 3 5656.8195 0.0078 0.005 30: 3 1 3 3 1 2 1 2 3 2 5660.7858 -0.0042 0.005 ! 31: 5 0 5 3 5 4 0 4 3 4 8992.4821 -0.0026 0.005 32: 5 0 5 3 4 4 0 4 3 3 8992.8251 0.0023 0.005 33: 5 0 5 1 4 4 0 4 1 3 8993.4220 -0.0040 0.005 34: 5 0 5 3 6 4 0 4 3 5 8993.6184 0.0014 0.005 35: 5 0 5 1 6 4 0 4 1 5 8993.9278 0.0027 0.005 36: 5 0 5 2 6 4 0 4 2 5 8994.2122 0.0000 0.005 -0.0001 0.67 37: 5 0 5 2 3 4 0 4 2 2 8994.2122 0.0000 0.005 -0.0001 0.33 38: 5 0 5 3 8 4 0 4 3 7 8995.2361 -0.0044 0.005 39: 5 0 5 1 5 4 0 4 1 4 8994.7813 -0.0015 0.005 40: 5 0 5 3 7 4 0 4 3 6 8994.9261 -0.0014 0.005 ! 41: 5 1 5 2 6 4 1 4 2 5 8983.8849 0.0075 0.005 0.0022 0.35 42: 5 1 5 2 4 4 1 4 2 3 8983.8849 0.0012 0.005 0.0022 0.22 43: 5 1 5 2 7 4 1 4 2 6 8983.8849 -0.0015 0.005 0.0022 0.43 44: 5 1 5 3 7 4 1 4 3 6 8984.5605 0.0013 0.005 45: 5 1 5 3 8 4 1 4 3 7 8984.9575 0.0034 0.005 46: 5 1 5 3 5 4 1 4 3 4 8982.1064 -0.0036 0.005 47: 5 1 5 1 6 4 1 4 1 5 8983.6037 0.0038 0.005 48: 5 1 5 3 3 4 1 4 3 2 8982.0642 0.0060 0.005 49: 5 1 5 3 2 4 1 4 3 1 8983.6812 0.0009 0.005 ! 50: 6 0 6 2 8 5 0 5 2 7 10623.4790 -0.0036 0.005 51: 6 0 6 0 6 5 0 5 0 5 10623.0228 0.0021 0.005 52: 6 0 6 1 7 5 0 5 1 6 10623.2897 -0.0012 0.005 53: 6 0 6 1 6 5 0 5 1 5 10623.9353 0.0117 0.005 0.0050 0.50 54: 6 0 6 2 6 5 0 5 2 5 10623.9353 -0.0017 0.005 0.0050 0.50 55: 6 0 6 3 8 5 0 5 3 7 10624.0745 0.0072 0.005 56: 6 0 6 3 9 5 0 5 3 8 10624.2768 0.0016 0.005 57: 6 0 6 3 6 5 0 5 3 5 10622.3299 -0.0079 0.005 58: 6 0 6 3 7 5 0 5 3 6 10623.1162 0.0017 0.005 ! 59: 6 1 6 2 4 5 1 5 2 3 10621.2921 0.0029 0.005 -0.0020 0.17 60: 6 1 6 2 5 5 1 5 2 4 10621.2921 0.0012 0.005 -0.0020 0.20 61: 6 1 6 2 7 5 1 5 2 6 10621.2921 -0.0018 0.005 -0.0020 0.29 62: 6 1 6 2 8 5 1 5 2 7 10621.2921 -0.0064 0.005 -0.0020 0.34 63: 6 1 6 3 4 5 1 5 3 3 10620.0114 -0.0066 0.005 64: 6 1 6 3 6 5 1 5 3 5 10620.1382 -0.0085 0.005 65: 6 1 6 3 7 5 1 5 3 6 10620.9114 -0.0035 0.005 66: 6 1 6 1 5 5 1 5 1 4 10620.5567 0.0049 0.005 67: 6 1 6 0 6 5 1 5 0 5 10620.8234 -0.0013 0.005 68: 6 1 6 1 7 5 1 5 1 6 10621.0998 -0.0103 0.005 69: 6 1 6 2 6 5 1 5 2 5 10621.7713 0.0093 0.005 70: 6 1 6 3 9 5 1 5 3 8 10622.1015 0.0000 0.005 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated): 10000 A /MHz 1916.1376(40) 1 20000 B /MHz 1424.69826(56) 2 30000 C /MHz 817.01381(19) 3 200 DJ /kHz [ 0.0424646] 4 1100 DJK /kHz [-0.022716] 5 2000 DK /kHz [ 0.461967] 6 40100 dJ /kHz [ 0.0145364] 7 41000 dK /kHz [ 0.020514] 8 110010000 chi.aa*3/2 /MHz [-58.559535] 9 110040000 chi(b-c)/4 /MHz [-6.62605] 10 110610000 chi.ab /MHz [-52.58289] 11 220010000 chi.aa*3/2 /MHz [-64.724115] 12 220040000 chi(b-c)/4 /MHz [-5.598573] 13 220610000 chi.ab /MHz [50.61449] 14 MICROWAVE AVG = 0.000116 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.005105 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.02098 1.02098 distinct frequency lines in fit: 63 distinct parameters of fit: 3 upper state lower state overall limits of quantum number 1: 2 6 1 5 1 6 limits of quantum number 2: 0 1 0 1 0 1 limits of quantum number 3: 1 6 0 5 0 6 limits of quantum number 4: 0 3 0 3 0 3 limits of quantum number 5: 1 9 1 8 1 9 frequency range: 5078 10624 Standard errors are obtained by muliplying the previous errors by: 1.046193 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded) 10000 A /MHz 1916.1376(41) 1 20000 B /MHz 1424.69826(58) 2 30000 C /MHz 817.01381(20) 3 200 DJ /kHz [ 0.0424646] 4 1100 DJK /kHz [-0.022716] 5 2000 DK /kHz [ 0.461967] 6 40100 dJ /kHz [ 0.0145364] 7 41000 dK /kHz [ 0.020514] 8 110010000 chi.aa*3/2 /MHz [-58.559535] 9 110040000 chi(b-c)/4 /MHz [-6.62605] 10 110610000 chi.ab /MHz [-52.58289] 11 220010000 chi.aa*3/2 /MHz [-64.724115] 12 220040000 chi(b-c)/4 /MHz [-5.598573] 13 220610000 chi.ab /MHz [50.61449] 14 CORRELATION COEFFICIENTS, C.ij: A B C A 1.0000 B 0.0698 1.0000 C -0.8835 -0.2924 1.0000 Mean value of |C.ij|, i.ne.j = 0.4152 Mean value of C.ij, i.ne.j = -0.3687 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 27: 2.8 3: 2.8 9: -2.6 68: -2.1 69: 1.9 64: -1.7 57: -1.6 17: -1.6 29: 1.6 7: -1.5 55: 1.4 4: 1.4 63: -1.3 2: -1.3 23: -1.2 48: 1.2 28: 1.0 53: 1.0 66: 1.0 8: 0.9 38: -0.9 30: -0.8 33: -0.8 47: 0.8 50: -0.7 46: -0.7 65: -0.7 45: 0.7 14: -0.6 35: 0.5 6: -0.5 31: -0.5 10: 0.5 18: 0.5 32: 0.5 41: 0.4 15: 0.4 51: 0.4 59: -0.4 13: 0.4 58: 0.3 56: 0.3 39: -0.3 34: 0.3 40: -0.3 44: 0.3 67: -0.3 52: -0.2 24: 0.2 20: -0.2 27: 3 1 3 2 3 2 1 2 0 2 5650.2863 0.0139 0.005 3: 2 1 1 3 3 1 1 0 3 3 5078.9628 0.0138 0.005 9: 2 1 1 2 4 1 1 0 2 3 5091.2050 -0.0130 0.005 68: 6 1 6 1 7 5 1 5 1 6 10621.0998 -0.0103 0.005 69: 6 1 6 2 6 5 1 5 2 5 10621.7713 0.0093 0.005 64: 6 1 6 3 6 5 1 5 3 5 10620.1382 -0.0085 0.005 57: 6 0 6 3 6 5 0 5 3 5 10622.3299 -0.0079 0.005 17: 3 0 3 2 3 2 0 2 2 2 5792.2395 -0.0078 0.005 29: 3 1 3 1 3 2 1 2 1 3 5656.8195 0.0078 0.005 7: 2 1 1 3 2 1 1 0 1 2 5085.7499 -0.0074 0.005 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM