37.Cl 2-chloroacrylonitrile F1,F coupling Sat Nov 14 20:54:55 2015 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 1 1 0 3 3 1 0 1 3 4 4778.7692 0.0035 0.002 2: 1 1 0 3 2 1 0 1 3 3 4778.7827 0.0001 0.002 3: 1 1 0 2 3 1 0 1 1 2 4780.1585 0.0002 0.002 4: 1 1 0 3 3 1 0 1 2 2 4785.1981 0.0013 0.002 5: 1 1 0 3 4 1 0 1 2 3 4785.3159 0.0016 0.002 6: 1 1 0 2 3 1 0 1 3 4 4785.4299 0.0006 0.002 7: 1 1 0 2 2 1 0 1 2 2 4791.4833 -0.0003 0.002 8: 1 1 0 2 3 1 0 1 2 3 4792.3947 0.0034 0.002 ! 9: 1 0 1 2 3 0 0 0 2 2 5203.7086 -0.0033 0.002 -0.0032 0.50 10: 1 0 1 2 3 0 0 0 2 3 5203.7086 -0.0029 0.002 -0.0032 0.50 11: 1 0 1 3 3 0 0 0 2 3 5210.0769 0.0017 0.002 0.0015 0.50 12: 1 0 1 3 3 0 0 0 2 2 5210.0769 0.0013 0.002 0.0015 0.50 13: 1 0 1 3 4 0 0 0 2 3 5210.6758 0.0023 0.002 14: 1 0 1 3 2 0 0 0 2 1 5210.9027 -0.0006 0.002 -0.0009 0.33 15: 1 0 1 3 2 0 0 0 2 2 5210.9027 -0.0014 0.002 -0.0009 0.33 16: 1 0 1 3 2 0 0 0 2 1 5210.9027 -0.0006 0.002 -0.0009 0.33 17: 1 0 1 1 1 0 0 0 2 1 5215.8272 -0.0018 0.002 -0.0022 0.50 18: 1 0 1 1 1 0 0 0 2 2 5215.8272 -0.0026 0.002 -0.0022 0.50 19: 1 0 1 1 2 0 0 0 2 3 5215.9405 -0.0039 0.002 -0.0042 0.50 20: 1 0 1 1 2 0 0 0 2 2 5215.9405 -0.0044 0.002 -0.0042 0.50 ! 21: 2 1 1 1 1 2 0 2 1 2 5883.6468 0.0068 0.002 0.0036 0.50 22: 2 1 1 1 2 2 0 2 1 1 5883.6468 0.0004 0.002 0.0036 0.50 23: 2 1 1 1 2 2 0 2 1 2 5883.7085 0.0016 0.002 24: 2 1 1 2 2 2 0 2 1 2 5883.9876 0.0011 0.002 25: 2 1 1 4 3 2 0 2 4 3 5888.5766 -0.0030 0.002 26: 2 1 1 2 3 2 0 2 4 3 5888.8479 -0.0014 0.002 27: 2 1 1 4 5 2 0 2 4 5 5889.0561 -0.0021 0.002 28: 2 1 1 4 4 2 0 2 4 4 5889.5939 -0.0024 0.002 29: 2 1 1 3 2 2 0 2 2 1 5891.7656 0.0007 0.002 30: 2 1 1 4 3 2 0 2 3 4 5896.3400 -0.0032 0.002 31: 2 1 1 2 2 2 0 2 3 2 5896.4186 0.0021 0.002 32: 2 1 1 3 4 2 0 2 3 4 5896.7369 0.0021 0.002 33: 2 1 1 3 3 2 0 2 3 3 5897.1246 -0.0010 0.002 34: 2 1 1 3 2 2 0 2 3 3 5897.2249 -0.0021 0.002 ! 35: 2 0 2 3 3 1 1 1 3 3 6427.6078 -0.0012 0.002 36: 2 0 2 2 2 1 1 1 1 1 6433.1434 -0.0008 0.002 37: 2 0 2 2 2 1 1 1 3 3 6433.2066 -0.0056 0.004 38: 2 0 2 4 4 1 1 1 3 3 6434.6103 0.0041 0.002 39: 2 0 2 4 5 1 1 1 3 4 6435.6700 0.0039 0.002 ! 40: 1 1 1 2 2 0 0 0 2 2 9036.8293 -0.0015 0.002 -0.0013 0.50 41: 1 1 1 2 2 0 0 0 2 3 9036.8293 -0.0010 0.002 -0.0013 0.50 42: 1 1 1 2 3 0 0 0 2 2 9037.1532 -0.0024 0.002 -0.0022 0.50 43: 1 1 1 2 3 0 0 0 2 3 9037.1532 -0.0020 0.002 -0.0022 0.50 44: 1 1 1 3 4 0 0 0 2 3 9037.3326 0.0014 0.002 45: 1 1 1 3 3 0 0 0 2 3 9037.5721 0.0002 0.002 0.0001 0.50 46: 1 1 1 3 3 0 0 0 2 2 9037.5721 -0.0001 0.002 0.0001 0.50 47: 1 1 1 1 1 0 0 0 2 2 9037.6399 -0.0003 0.002 0.0000 0.50 48: 1 1 1 1 1 0 0 0 2 1 9037.6399 0.0003 0.002 0.0000 0.50 49: 1 1 1 1 2 0 0 0 2 2 9037.7364 -0.0002 0.002 -0.0001 0.50 50: 1 1 1 1 2 0 0 0 2 3 9037.7364 0.0001 0.002 -0.0001 0.50 ! 51: 3 1 3 3 4 2 1 2 2 3 14104.9513 -0.0005 0.002 52: 3 1 3 4 4 2 1 2 3 3 14105.3175 0.0000 0.002 53: 3 1 3 4 5 2 1 2 3 4 14105.7234 0.0010 0.002 54: 3 1 3 4 3 2 1 2 3 2 14105.7866 -0.0005 0.002 55: 3 1 3 2 3 2 1 2 1 2 14106.6072 -0.0002 0.002 56: 3 1 3 2 1 2 1 2 1 1 14106.9907 0.0001 0.002 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated): 10000 A /MHz 6909.33374(48) 1 20000 B /MHz 3081.19572(28) 2 30000 C /MHz 2128.00044(19) 3 200 DJ /kHz [ 1.07230999999999] 4 1100 DJK /kHz [-3.8507] 5 2000 DK /kHz [17.0226] 6 40100 deltaJ /kHz [ 0.44039] 7 41000 deltaK /kHz [ 2.1187] 8 300 HJ /Hz [ 0.002505] 9 1200 HJK /Hz [ 0.] 10 2100 HKJ /Hz [-0.04547] 11 3000 HK /Hz [ 0.1565] 12 40200 hj /Hz [ 0.00124] 13 41100 hjk /Hz [ 0.00725] 14 42000 hk /Hz [ 0.0938] 15 110010000 ClXaa*3/2 /MHz -39.9149(37) 16 110040000 ClX(b-c)/4 /MHz -7.1273(16) 17 110610000 ClXab /MHz 44.70(15) 18 220010000 N:Xaa*3/2 /MHz -4.4536(49) 19 220040000 N:X(b-c)/4 /MHz -0.2758(14) 20 220610000 N:Xab /MHz [-2.679] 21 MICROWAVE AVG = -0.000046 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.002203 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.03817 1.03817 distinct frequency lines in fit: 44 distinct parameters of fit: 8 upper state lower state overall limits of quantum number 1: 1 3 0 2 0 3 limits of quantum number 2: 0 1 0 1 0 1 limits of quantum number 3: 0 3 0 2 0 3 limits of quantum number 4: 1 4 1 4 1 4 limits of quantum number 5: 1 5 1 5 1 5 frequency range: 4778 14106 Standard errors are obtained by muliplying the previous errors by: 1.147740 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded) 10000 A /MHz 6909.33374(55) 1 20000 B /MHz 3081.19572(32) 2 30000 C /MHz 2128.00045(22) 3 200 DJ /kHz [ 1.07230999999999] 4 1100 DJK /kHz [-3.8507] 5 2000 DK /kHz [17.0226] 6 40100 deltaJ /kHz [ 0.44039] 7 41000 deltaK /kHz [ 2.1187] 8 300 HJ /Hz [ 0.002505] 9 1200 HJK /Hz [ 0.] 10 2100 HKJ /Hz [-0.04547] 11 3000 HK /Hz [ 0.1565] 12 40200 hj /Hz [ 0.00124] 13 41100 hjk /Hz [ 0.00725] 14 42000 hk /Hz [ 0.0938] 15 110010000 ClXaa*3/2 /MHz -39.9149(42) 16 110040000 ClX(b-c)/4 /MHz -7.1273(18) 17 110610000 ClXab /MHz 44.70(17) 18 220010000 N:Xaa*3/2 /MHz -4.4536(56) 19 220040000 N:X(b-c)/4 /MHz -0.2758(16) 20 220610000 N:Xab /MHz [-2.679] 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 -0.1616 1.0000 C 0.5929 -0.0337 1.0000 ClXaa*3/2 -0.0239 0.1202 0.0045 1.0000 ClX(b-c)/4 0.2908 -0.1183 0.1067 -0.2708 1.0000 ClXab 0.3360 0.3321 0.6137 0.0577 0.0617 1.0000 N:Xaa*3/2 0.0413 -0.1953 -0.0252 -0.1787 0.0597 -0.2637 1.0000 N:X(b-c)/4 0.1045 0.0090 0.0580 -0.1553 0.3953 -0.1165 0.5432 1.0000 Mean value of |C.ij|, i.ne.j = 0.1882 Mean value of C.ij, i.ne.j = 0.0780 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 19: -2.1 38: 2.1 39: 1.9 21: 1.8 1: 1.8 8: 1.7 30: -1.6 9: -1.6 25: -1.5 37: -1.4 28: -1.2 13: 1.1 17: -1.1 42: -1.1 32: 1.0 31: 1.0 34: -1.0 27: -1.0 23: 0.8 5: 0.8 11: 0.8 44: 0.7 26: -0.7 40: -0.6 4: 0.6 35: -0.6 24: 0.6 33: -0.5 53: 0.5 14: -0.5 36: -0.4 29: 0.3 6: 0.3 54: -0.2 51: -0.2 7: -0.1 3: 0.1 55: -0.1 56: 0.1 2: 0.1 49: 0.0 45: 0.0 52: 0.0 50: 0.0 48: 0.0 47: 0.0 46: 0.0 43: 0.0 41: 0.0 22: 0.0 19: 1 0 1 1 2 0 0 0 2 3 5215.9405 -0.0039 0.002 -0.0042 0.50 38: 2 0 2 4 4 1 1 1 3 3 6434.6103 0.0041 0.002 39: 2 0 2 4 5 1 1 1 3 4 6435.6700 0.0039 0.002 21: 2 1 1 1 1 2 0 2 1 2 5883.6468 0.0068 0.002 0.0036 0.50 1: 1 1 0 3 3 1 0 1 3 4 4778.7692 0.0035 0.002 8: 1 1 0 2 3 1 0 1 2 3 4792.3947 0.0034 0.002 30: 2 1 1 4 3 2 0 2 3 4 5896.3400 -0.0032 0.002 9: 1 0 1 2 3 0 0 0 2 2 5203.7086 -0.0033 0.002 -0.0032 0.50 25: 2 1 1 4 3 2 0 2 4 3 5888.5766 -0.0030 0.002 37: 2 0 2 2 2 1 1 1 3 3 6433.2066 -0.0056 0.004 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM