2-chloroacrylonitrile F1,F coupling Sat Nov 14 21:05:42 2015 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 1 1 0 1 2 1 0 1 1 2 4790.4742 0.0000 0.002 2: 1 1 0 1 1 1 0 1 1 2 4790.5146 0.0009 0.002 3: 1 1 0 1 2 1 0 1 1 1 4790.5747 -0.0010 0.002 4: 1 1 0 3 4 1 0 1 3 4 4803.7008 -0.0030 0.002 5: 1 1 0 2 1 1 0 1 1 1 4806.7739 -0.0006 0.002 6: 1 1 0 3 2 1 0 1 2 2 4811.2577 0.0028 0.002 7: 1 1 0 3 3 1 0 1 2 2 4811.8449 0.0027 0.002 8: 1 1 0 3 4 1 0 1 2 3 4811.9849 0.0035 0.002 9: 1 1 0 3 2 1 0 1 2 1 4812.2833 0.0013 0.002 10: 1 1 0 2 3 1 0 1 3 4 4812.6269 -0.0030 0.002 11: 1 1 0 2 1 1 0 1 3 2 4812.7019 -0.0021 0.002 12: 1 1 0 2 3 1 0 1 3 3 4813.2484 -0.0024 0.002 13: 1 1 0 2 2 1 0 1 2 2 4819.9701 0.0000 0.002 14: 1 1 0 2 3 1 0 1 2 2 4820.3527 0.0002 0.002 15: 1 1 0 2 2 1 0 1 2 3 4820.5256 0.0005 0.002 16: 1 1 0 2 3 1 0 1 2 3 4820.9102 0.0027 0.002 17: 1 1 0 2 2 1 0 1 2 1 4820.9963 -0.0009 0.002 18: 1 1 0 2 1 1 0 1 2 1 4821.6964 -0.0009 0.002 ! 19: 1 0 1 2 1 0 0 0 2 2 5307.1096 -0.0008 0.002 -0.0004 0.50 20: 1 0 1 2 1 0 0 0 2 1 5307.1096 0.0000 0.002 -0.0004 0.50 21: 1 0 1 2 3 0 0 0 2 3 5307.5809 -0.0012 0.002 -0.0015 0.50 22: 1 0 1 2 3 0 0 0 2 2 5307.5809 -0.0017 0.002 -0.0015 0.50 23: 1 0 1 2 2 0 0 0 2 2 5308.1358 -0.0018 0.002 -0.0013 0.33 24: 1 0 1 2 2 0 0 0 2 1 5308.1358 -0.0008 0.002 -0.0013 0.33 25: 1 0 1 2 2 0 0 0 2 3 5308.1358 -0.0012 0.002 -0.0013 0.33 26: 1 0 1 3 3 0 0 0 2 2 5315.2424 0.0031 0.002 0.0034 0.50 27: 1 0 1 3 3 0 0 0 2 3 5315.2424 0.0036 0.002 0.0034 0.50 28: 1 0 1 3 2 0 0 0 2 1 5316.1043 0.0015 0.002 0.0011 0.50 29: 1 0 1 3 2 0 0 0 2 2 5316.1043 0.0006 0.002 0.0011 0.50 30: 1 0 1 1 1 0 0 0 2 2 5322.0320 -0.0012 0.002 -0.0007 0.50 31: 1 0 1 1 1 0 0 0 2 1 5322.0320 -0.0002 0.002 -0.0007 0.50 32: 1 0 1 1 2 0 0 0 2 3 5322.1331 -0.0010 0.002 -0.0011 0.33 33: 1 0 1 1 2 0 0 0 2 2 5322.1331 -0.0016 0.002 -0.0011 0.33 34: 1 0 1 1 2 0 0 0 2 1 5322.1331 -0.0006 0.002 -0.0011 0.33 ! 35: 3 1 2 4 4 2 2 1 3 3 5818.4245 0.0021 0.002 36: 3 1 2 4 3 2 2 1 3 2 5819.0776 -0.0009 0.002 37: 3 1 2 4 5 2 2 1 3 4 5819.1237 0.0037 0.002 38: 3 1 2 3 2 2 2 1 2 1 5823.4910 0.0001 0.002 39: 3 1 2 3 4 2 2 1 2 3 5823.7473 0.0011 0.002 40: 3 1 2 3 3 2 2 1 2 2 5823.8782 -0.0001 0.002 41: 3 1 2 4 4 2 2 1 4 4 5825.5129 0.0031 0.002 42: 3 1 2 5 5 2 2 1 4 4 5826.9803 -0.0030 0.002 ! 43: 3 1 2 2 2 3 1 3 2 1 5869.2805 0.0011 0.002 44: 3 1 2 2 3 3 1 3 2 3 5869.8286 -0.0003 0.002 45: 3 1 2 2 2 3 1 3 2 2 5869.8750 0.0027 0.002 46: 3 1 2 2 3 3 1 3 2 2 5870.1657 0.0022 0.002 47: 3 1 2 4 5 3 1 3 5 6 5870.3584 -0.0045 0.002 48: 3 1 2 2 1 3 1 3 2 2 5870.4328 -0.0023 0.002 49: 3 1 2 5 4 3 1 3 5 4 5871.9012 -0.0016 0.002 50: 3 1 2 5 6 3 1 3 5 6 5871.9458 0.0011 0.002 51: 3 1 2 5 5 3 1 3 5 5 5872.2780 -0.0010 0.002 52: 3 1 2 4 3 3 1 3 4 3 5882.1032 -0.0024 0.002 53: 3 1 2 4 5 3 1 3 4 5 5882.3124 -0.0012 0.002 54: 3 1 2 4 4 3 1 3 4 4 5882.6029 0.0008 0.002 ! 55: 2 1 1 1 1 2 0 2 1 2 5945.7471 -0.0014 0.002 -0.0011 0.50 56: 2 1 1 1 2 2 0 2 1 1 5945.7471 -0.0008 0.002 -0.0011 0.50 57: 2 1 1 1 2 2 0 2 1 2 5945.8006 -0.0001 0.002 58: 2 1 1 2 2 2 0 2 1 1 5946.5170 -0.0001 0.002 59: 2 1 1 2 2 2 0 2 1 2 5946.5711 0.0011 0.002 60: 2 1 1 2 1 2 0 2 1 1 5946.6353 0.0031 0.002 61: 2 1 1 4 3 2 0 2 4 3 5952.2635 -0.0018 0.002 62: 2 1 1 2 3 2 0 2 4 3 5952.5236 -0.0030 0.002 63: 2 1 1 4 5 2 0 2 4 5 5952.6151 -0.0002 0.002 64: 2 1 1 4 4 2 0 2 4 4 5953.1619 -0.0014 0.002 65: 2 1 1 4 3 2 0 2 2 2 5955.2355 0.0027 0.002 66: 2 1 1 4 3 2 0 2 2 3 5955.2922 0.0005 0.002 67: 2 1 1 2 2 2 0 2 2 2 5955.3934 0.0020 0.002 68: 2 1 1 2 1 2 0 2 2 2 5955.5074 0.0010 0.002 69: 2 1 1 2 3 2 0 2 2 3 5955.5539 0.0009 0.002 70: 2 1 1 3 3 2 0 2 2 3 5956.0389 -0.0004 0.002 71: 2 1 1 3 4 2 0 2 2 3 5956.0987 0.0016 0.002 72: 2 1 1 3 2 2 0 2 2 1 5956.2613 0.0011 0.002 73: 2 1 1 4 3 2 0 2 3 4 5961.5843 0.0007 0.002 74: 2 1 1 4 5 2 0 2 3 4 5961.6286 0.0033 0.002 75: 2 1 1 2 2 2 0 2 3 2 5961.6573 -0.0020 0.002 76: 2 1 1 4 4 2 0 2 3 3 5961.6942 0.0010 0.002 77: 2 1 1 2 3 2 0 2 3 4 5961.8450 0.0000 0.002 78: 2 1 1 2 2 2 0 2 3 3 5962.1053 -0.0010 0.002 79: 2 1 1 3 4 2 0 2 3 4 5962.3894 0.0003 0.002 80: 2 1 1 3 3 2 0 2 3 3 5962.6962 0.0008 0.002 ! 81: 2 0 2 3 3 1 1 1 3 3 6630.0900 0.0004 0.002 82: 2 0 2 3 3 1 1 1 3 2 6630.4083 -0.0033 0.002 83: 2 0 2 3 4 1 1 1 3 4 6630.6918 0.0004 0.002 84: 2 0 2 3 4 1 1 1 2 3 6631.3797 0.0001 0.002 85: 2 0 2 2 1 1 1 1 1 1 6636.1627 -0.0064 0.002 -0.0027 0.50 86: 2 0 2 2 3 1 1 1 1 2 6636.1627 0.0009 0.002 -0.0027 0.50 87: 2 0 2 2 2 1 1 1 1 2 6636.2209 0.0003 0.002 88: 2 0 2 2 2 1 1 1 1 1 6636.2888 -0.0008 0.002 89: 2 0 2 4 3 1 1 1 3 2 6640.0954 0.0014 0.002 90: 2 0 2 4 3 1 1 1 2 2 6640.9654 -0.0004 0.002 91: 2 0 2 1 2 1 1 1 1 2 6645.0412 -0.0008 0.002 92: 2 0 2 1 2 1 1 1 1 1 6645.0995 -0.0115 0.002 -0.0034 0.50 93: 2 0 2 1 1 1 1 1 1 2 6645.0995 0.0047 0.002 -0.0034 0.50 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated): 10000 A /MHz 6973.28162(42) 1 20000 B /MHz 3148.16000(14) 2 30000 C /MHz 2165.95655(18) 3 200 DJ /kHz [ 1.09103] 4 1100 DJK /kHz [-3.52381] 5 2000 DK /kHz [16.5989] 6 40100 deltaJ /kHz [ 0.449038] 7 41000 deltaK /kHz [ 2.2806] 8 300 HJ /Hz [ 0.00253] 9 1200 HJK /Hz [ 0.00309] 10 2100 HKJ /Hz [-0.0535] 11 3000 HK /Hz [ 0.15979] 12 40200 hj /Hz [ 0.001236] 13 41100 hjk /Hz [ 0.00905] 14 42000 hk /Hz [ 0.0962] 15 110010000 ClXaa*3/2 /MHz -47.7140(19) 16 110040000 ClX(b-c)/4 /MHz -9.53881(72) 17 110610000 ClXab /MHz 57.172(12) 18 220010000 N:Xaa*3/2 /MHz -4.5911(29) 19 220040000 N:X(b-c)/4 /MHz -0.25378(87) 20 220610000 N:Xab /MHz -2.611(12) 21 MICROWAVE AVG = 0.000014 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.001867 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.93339 0.93339 distinct frequency lines in fit: 81 distinct parameters of fit: 9 upper state lower state overall limits of quantum number 1: 1 3 0 3 0 3 limits of quantum number 2: 0 1 0 2 0 2 limits of quantum number 3: 0 2 0 3 0 3 limits of quantum number 4: 1 5 1 5 1 5 limits of quantum number 5: 1 6 1 6 1 6 frequency range: 4790 6645 Standard errors are obtained by muliplying the previous errors by: 0.990010 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded) 10000 A /MHz 6973.28162(41) 1 20000 B /MHz 3148.16001(14) 2 30000 C /MHz 2165.95656(18) 3 200 DJ /kHz [ 1.09103] 4 1100 DJK /kHz [-3.52381] 5 2000 DK /kHz [16.5989] 6 40100 deltaJ /kHz [ 0.449038] 7 41000 deltaK /kHz [ 2.2806] 8 300 HJ /Hz [ 0.00253] 9 1200 HJK /Hz [ 0.00309] 10 2100 HKJ /Hz [-0.0535] 11 3000 HK /Hz [ 0.15979] 12 40200 hj /Hz [ 0.001236] 13 41100 hjk /Hz [ 0.00905] 14 42000 hk /Hz [ 0.0962] 15 110010000 ClXaa*3/2 /MHz -47.7140(19) 16 110040000 ClX(b-c)/4 /MHz -9.53881(71) 17 110610000 ClXab /MHz 57.173(12) 18 220010000 N:Xaa*3/2 /MHz -4.5912(28) 19 220040000 N:X(b-c)/4 /MHz -0.25378(86) 20 220610000 N:Xab /MHz -2.611(12) 21 CORRELATION COEFFICIENTS, C.ij: A B C ClXaa*3/ ClX(b-c) ClXab N:Xaa*3/ N:X(b-c) A 1.0000 B 0.8417 1.0000 C 0.8184 0.8391 1.0000 ClXaa*3/2 0.1803 0.0962 0.1311 1.0000 ClX(b-c)/4 -0.0506 -0.1126 -0.1246 -0.1513 1.0000 ClXab 0.1361 0.2451 0.4388 0.0921 -0.4040 1.0000 N:Xaa*3/2 0.0447 -0.0329 0.0289 -0.1409 -0.1013 0.1285 1.0000 N:X(b-c)/4 0.0202 0.0705 0.0632 -0.0827 -0.0819 0.0938 0.2323 1.0000 N:Xab 0.0869 -0.0396 0.0572 0.0511 -0.1297 0.0971 0.1469 0.1472 N:Xab N:Xab 1.0000 Mean value of |C.ij|, i.ne.j = 0.1816 Mean value of C.ij, i.ne.j = 0.1010 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 47: -2.2 37: 1.9 8: 1.8 92: -1.7 26: 1.7 82: -1.6 74: 1.6 60: 1.5 41: 1.5 62: -1.5 10: -1.5 4: -1.5 42: -1.5 6: 1.4 85: -1.4 65: 1.4 7: 1.4 45: 1.4 16: 1.4 52: -1.2 12: -1.2 48: -1.1 46: 1.1 11: -1.0 35: 1.0 67: 1.0 75: -1.0 61: -0.9 49: -0.8 71: 0.8 21: -0.7 64: -0.7 89: 0.7 23: -0.7 9: 0.6 53: -0.6 55: -0.6 32: -0.6 72: 0.6 50: 0.6 59: 0.6 39: 0.6 43: 0.6 28: 0.5 51: -0.5 78: -0.5 3: -0.5 76: 0.5 68: 0.5 18: -0.4 47: 3 1 2 4 5 3 1 3 5 6 5870.3584 -0.0045 0.002 37: 3 1 2 4 5 2 2 1 3 4 5819.1237 0.0037 0.002 8: 1 1 0 3 4 1 0 1 2 3 4811.9849 0.0035 0.002 92: 2 0 2 1 2 1 1 1 1 1 6645.0995 -0.0115 0.002 -0.0034 0.50 26: 1 0 1 3 3 0 0 0 2 2 5315.2424 0.0031 0.002 0.0034 0.50 82: 2 0 2 3 3 1 1 1 3 2 6630.4083 -0.0033 0.002 74: 2 1 1 4 5 2 0 2 3 4 5961.6286 0.0033 0.002 60: 2 1 1 2 1 2 0 2 1 1 5946.6353 0.0031 0.002 41: 3 1 2 4 4 2 2 1 4 4 5825.5129 0.0031 0.002 62: 2 1 1 2 3 2 0 2 4 3 5952.5236 -0.0030 0.002 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM