1,1,1-trichloroethane, 35.Cl1 in the ac plane Sun Nov 15 21:57:59 2015 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 1 0 1 3 4 0 0 2 3 5 4732.1330 0.0035 0.002 0.0035 0.69 2: 1 0 1 3 4 0 0 2 1 3 4732.1330 0.0035 0.002 0.0035 0.31 3: 1 0 1 2 3 0 0 2 0 2 4733.8971 -0.0014 0.002 -0.0015 0.50 4: 1 0 1 3 3 0 0 2 3 2 4733.8971 -0.0015 0.002 -0.0015 0.50 5: 1 0 1 2 3 0 0 2 2 4 4733.9410 -0.0002 0.002 -0.0003 0.50 6: 1 0 1 3 3 0 0 2 3 4 4733.9410 -0.0002 0.002 -0.0003 0.50 7: 1 0 3 1 3 0 0 2 1 2 4738.7870 0.0007 0.002 0.0008 0.62 8: 1 0 3 1 3 0 0 2 1 3 4738.7870 0.0007 0.002 0.0008 0.38 9: 1 0 3 3 3 0 0 2 3 3 4740.7906 -0.0005 0.002 -0.0005 0.50 10: 1 0 3 0 3 0 0 2 2 3 4740.7906 -0.0005 0.002 -0.0005 0.50 11: 1 0 3 3 5 0 0 2 3 4 4743.2711 -0.0006 0.002 -0.0006 0.50 12: 1 0 3 2 5 0 0 2 2 4 4743.2711 -0.0006 0.002 -0.0006 0.50 13: 1 0 3 2 4 0 0 2 2 3 4743.3602 -0.0003 0.002 -0.0003 0.50 14: 1 0 3 1 4 0 0 2 3 3 4743.3602 -0.0002 0.002 -0.0003 0.50 15: 1 0 2 3 4 0 0 2 1 3 4749.2577 0.0020 0.002 0.0020 0.69 16: 1 0 2 3 4 0 0 2 3 5 4749.2577 0.0020 0.002 0.0020 0.31 17: 1 0 3 3 4 0 0 2 3 4 4750.1250 0.0000 0.002 0.0001 0.50 18: 1 0 2 2 4 0 0 2 2 4 4750.1250 0.0001 0.002 0.0001 0.50 19: 1 0 2 3 3 0 0 2 3 2 4754.0874 0.0005 0.002 0.0005 0.50 20: 1 0 2 2 3 0 0 2 0 2 4754.0874 0.0004 0.002 0.0005 0.50 21: 1 0 2 3 3 0 0 2 3 4 4754.1293 -0.0002 0.002 -0.0003 0.29 22: 1 0 2 2 3 0 0 2 2 4 4754.1293 -0.0003 0.002 -0.0003 0.29 23: 1 0 2 3 3 0 0 2 3 3 4754.1293 -0.0003 0.002 -0.0003 0.21 24: 1 0 2 2 3 0 0 2 2 3 4754.1293 -0.0003 0.002 -0.0003 0.21 25: 1 0 2 3 5 0 0 2 3 5 4755.3943 -0.0042 0.002 ! 26: 2 0 2 1 3 1 0 2 1 3 9480.0439 -0.0007 0.002 27: 2 0 4 1 5 1 0 2 3 4 9480.5858 -0.0005 0.002 28: 2 0 2 3 4 1 0 2 1 3 9481.0454 -0.0010 0.002 29: 2 0 3 2 3 1 0 2 0 2 9481.1786 -0.0002 0.002 -0.0003 0.50 30: 2 0 4 1 3 1 0 2 3 2 9481.1786 -0.0002 0.002 -0.0003 0.50 31: 2 0 4 3 4 1 0 3 3 4 9483.4236 -0.0006 0.002 -0.0005 0.50 32: 2 0 2 2 4 1 0 2 2 4 9483.4236 -0.0004 0.002 -0.0005 0.50 33: 2 0 4 0 4 1 0 3 0 3 9484.6048 -0.0006 0.002 -0.0005 0.50 34: 2 0 1 3 4 1 0 3 3 3 9484.6048 -0.0003 0.002 -0.0005 0.50 35: 2 0 2 3 3 1 0 3 1 2 9484.8545 0.0004 0.002 0.0004 0.50 36: 2 0 2 2 3 1 0 2 2 2 9484.8545 0.0004 0.002 0.0004 0.50 37: 2 0 3 3 3 1 0 2 3 2 9486.8488 -0.0009 0.002 -0.0010 0.50 38: 2 0 3 0 3 1 0 2 0 2 9486.8488 -0.0009 0.002 -0.0010 0.50 39: 2 0 4 3 7 1 0 3 3 6 9487.3891 0.0000 0.002 40: 2 0 3 2 4 1 0 2 2 3 9487.4356 0.0017 0.002 0.0018 0.50 41: 2 0 3 3 4 1 0 2 3 3 9487.4356 0.0018 0.002 0.0018 0.50 42: 2 0 4 2 5 1 0 3 2 4 9488.4899 -0.0004 0.002 43: 2 0 4 3 5 1 0 3 3 4 9488.5247 -0.0005 0.002 44: 2 0 4 3 6 1 0 3 3 5 9488.5958 -0.0007 0.002 45: 2 0 1 2 3 1 0 1 2 2 9489.1484 0.0004 0.002 0.0004 0.50 46: 2 0 4 3 3 1 0 3 3 2 9489.1484 0.0003 0.002 0.0004 0.50 47: 2 0 4 2 4 1 0 3 2 3 9489.7082 0.0034 0.002 48: 2 0 1 3 3 1 0 1 3 4 9490.3588 0.0001 0.002 49: 2 0 1 3 4 1 0 1 3 3 9491.4540 -0.0010 0.002 -0.0012 0.50 50: 2 0 4 0 4 1 0 1 2 3 9491.4540 -0.0013 0.002 -0.0012 0.50 51: 2 0 2 2 4 1 0 3 0 3 9492.7578 -0.0001 0.002 -0.0002 0.50 52: 2 0 4 3 4 1 0 3 3 3 9492.7578 -0.0003 0.002 -0.0002 0.50 53: 2 0 3 1 4 1 0 2 3 4 9494.0590 -0.0006 0.002 54: 2 0 3 3 5 1 0 2 3 4 9494.1596 0.0038 0.002 55: 2 0 2 3 4 1 0 3 1 3 9494.2753 0.0011 0.002 56: 2 0 4 1 5 1 0 1 3 4 9497.7129 0.0002 0.002 57: 2 0 3 3 4 1 0 3 1 4 9498.2027 -0.0003 0.002 -0.0004 0.50 58: 2 0 3 2 4 1 0 3 2 4 9498.2027 -0.0003 0.002 -0.0004 0.50 59: 2 0 3 2 4 1 0 3 2 5 9498.2929 0.0011 0.002 0.0011 0.50 60: 2 0 3 2 4 1 0 3 3 5 9498.2929 0.0011 0.002 0.0011 0.50 61: 2 0 2 1 2 1 0 3 3 1 9498.8615 0.0005 0.002 0.0004 0.50 62: 2 0 4 2 2 1 0 1 0 1 9498.8615 0.0002 0.002 0.0004 0.50 unstable labels 63: 2 0 2 1 3 1 0 1 1 2 9499.0443 -0.0003 0.002 64: 2 0 2 2 3 1 0 1 3 3 9499.1472 0.0002 0.002 0.0003 0.50 65: 2 0 2 3 3 1 0 1 3 3 9499.1472 0.0002 0.002 0.0003 0.50 66: 2 0 3 3 1 1 0 3 3 2 9499.1069 -0.0002 0.002 -0.0003 0.50 67: 2 0 2 2 1 1 0 1 2 2 9499.1069 -0.0003 0.002 -0.0003 0.50 68: 2 0 3 1 3 1 0 3 1 3 9501.3969 -0.0002 0.002 ! 69: 2 -1 3 3 5 1 1 2 3 4 9480.1206 0.0009 0.002 0.0011 0.50 70: 2 1 4 1 5 1 -1 1 3 4 9480.1206 0.0012 0.002 0.0011 0.50 71: 2 -1 2 2 3 1 1 2 0 2 9481.2882 0.0001 0.002 72: 2 1 2 3 5 1 -1 3 1 4 9483.2815 -0.0013 0.002 -0.0010 0.50 73: 2 -1 4 3 5 1 1 3 3 4 9483.2815 -0.0007 0.002 -0.0010 0.50 74: 2 1 4 3 7 1 -1 3 3 6 9484.2172 -0.0005 0.002 -0.0011 0.50 75: 2 -1 4 3 7 1 1 3 3 6 9484.2172 -0.0015 0.002 -0.0011 0.50 76: 2 1 1 1 2 1 -1 1 1 1 9484.6460 0.0009 0.002 0.0007 0.50 77: 2 -1 3 1 2 1 1 2 1 1 9484.6460 0.0005 0.002 0.0007 0.50 78: 2 1 1 2 2 1 -1 1 2 3 9484.6868 -0.0006 0.002 79: 2 -1 3 2 2 1 1 2 2 2 9485.0216 0.0001 0.002 80: 2 -1 3 3 3 1 -1 3 2 3 9486.9824 -0.0007 0.002 -0.0009 0.50 81: 2 1 1 3 3 1 -1 1 3 3 9486.9824 -0.0011 0.002 -0.0009 0.50 82: 2 -1 2 3 4 1 -1 3 0 3 9488.3520 -0.0009 0.002 83: 2 -1 1 3 4 1 1 1 3 4 9489.2122 -0.0002 0.002 0.0000 0.50 84: 2 -1 4 2 4 1 -1 2 3 4 9489.2122 0.0001 0.002 0.0000 0.50 85: 2 -1 4 2 3 1 1 1 2 3 9489.2864 0.0008 0.002 unstable labels 86: 2 -1 4 3 5 1 1 3 1 4 9489.7409 0.0000 0.002 87: 2 -1 4 2 4 1 1 3 2 3 9490.5104 0.0000 0.002 -0.0002 0.50 unstable labels 88: 2 -1 1 3 4 1 -1 2 2 3 9490.5104 -0.0003 0.002 -0.0002 0.50 89: 2 1 1 2 3 1 1 3 3 2 9491.6549 0.0009 0.002 0.0006 0.50 90: 2 -1 3 0 3 1 1 1 2 2 9491.6549 0.0002 0.002 0.0006 0.50 unstable labels 91: 2 -1 4 3 6 1 1 3 3 5 9491.7484 0.0000 0.002 0.0003 0.50 92: 2 1 3 3 6 1 -1 2 3 5 9491.7484 0.0007 0.002 0.0003 0.50 93: 2 -1 3 2 5 1 1 2 2 4 9492.1456 0.0000 0.002 94: 2 1 3 1 4 1 -1 2 1 3 9493.1394 -0.0005 0.002 -0.0001 0.50 95: 2 -1 4 3 4 1 1 3 3 3 9493.1394 0.0003 0.002 -0.0001 0.50 96: 2 1 4 3 6 1 -1 3 3 5 9493.7295 -0.0003 0.002 -0.0006 0.50 97: 2 -1 3 3 6 1 1 2 3 5 9493.7295 -0.0007 0.002 -0.0006 0.50 98: 2 1 3 0 3 1 -1 2 0 2 9494.1048 -0.0006 0.002 99: 2 1 4 1 3 1 1 2 0 2 9494.2442 -0.0001 0.002 100: 2 1 4 3 5 1 -1 3 3 4 9495.3852 0.0013 0.002 0.0010 0.50 101: 2 -1 2 3 5 1 1 3 1 4 9495.3852 0.0007 0.002 0.0010 0.50 102: 2 1 3 2 4 1 -1 2 2 4 9497.8165 0.0001 0.002 103: 2 -1 3 3 5 1 1 3 3 4 9499.1953 -0.0013 0.002 -0.0013 0.50 104: 2 1 4 1 5 1 -1 3 1 4 9499.1953 -0.0012 0.002 -0.0013 0.50 105: 2 -1 4 3 3 1 1 3 3 3 9499.2304 -0.0001 0.002 -0.0002 0.50 106: 2 1 2 1 3 1 -1 2 1 3 9499.2304 -0.0002 0.002 -0.0002 0.50 107: 2 -1 4 1 5 1 1 1 3 4 9500.3485 0.0005 0.002 0.0012 0.50 108: 2 1 3 3 5 1 -1 2 3 4 9500.3485 0.0019 0.002 0.0012 0.50 109: 2 1 4 3 6 1 -1 3 3 6 9501.9248 -0.0024 0.002 110: 2 1 2 3 5 1 -1 2 3 5 9501.6890 -0.0001 0.002 0.0001 0.50 111: 2 -1 4 3 5 1 1 3 3 5 9501.6890 0.0003 0.002 0.0001 0.50 112: 2 -1 4 1 3 1 1 1 1 2 9502.1737 0.0029 0.002 0.0027 0.50 113: 2 1 3 1 3 1 -1 3 3 2 9502.1737 0.0025 0.002 0.0027 0.50 unstable labels 114: 2 1 2 2 2 1 1 3 1 3 9502.2546 -0.0004 0.002 115: 2 -1 2 1 2 1 1 3 1 2 9502.3268 -0.0008 0.002 -0.0005 0.50 116: 2 1 3 1 2 1 -1 2 3 2 9502.3268 -0.0002 0.002 -0.0005 0.50 117: 2 -1 3 0 3 1 -1 3 1 3 9503.2157 -0.0027 0.002 -0.0018 0.50 118: 2 1 1 2 3 1 1 1 3 3 9503.2157 -0.0007 0.002 -0.0018 0.50 119: 2 1 4 1 4 1 1 3 2 4 9504.9238 -0.0020 0.002 unstable labels 120: 2 -1 3 1 4 1 1 3 1 4 9506.4726 -0.0011 0.002 121: 2 1 2 3 4 1 -1 2 3 4 9508.7545 0.0009 0.002 0.0009 0.50 122: 2 -1 4 1 4 1 1 1 3 4 9508.7545 0.0008 0.002 0.0009 0.50 123: 2 -1 2 2 4 1 1 1 2 3 9510.3579 0.0009 0.002 124: 2 -1 2 2 3 1 1 1 2 3 9510.6054 0.0003 0.002 125: 2 1 2 2 4 1 -1 2 2 4 9513.3641 -0.0003 0.002 126: 2 -1 3 2 5 1 1 3 2 5 9514.8545 0.0036 0.002 127: 2 -1 2 0 2 1 -1 2 1 1 9515.0927 -0.0017 0.002 -0.0004 0.50 128: 2 1 2 0 2 1 -1 2 2 1 9515.0927 0.0009 0.002 -0.0004 0.50 129: 2 1 4 1 5 1 -1 2 3 5 9517.6022 -0.0005 0.002 -0.0007 0.50 130: 2 -1 3 3 5 1 1 3 3 5 9517.6022 -0.0008 0.002 -0.0007 0.50 131: 2 -1 3 1 3 1 -1 2 2 3 9520.2457 0.0000 0.002 -0.0004 0.50 132: 2 1 2 3 3 1 1 3 2 3 9520.2457 -0.0007 0.002 -0.0004 0.50 unstable labels -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated): 10000 A /MHz 2372.277457(68) 1 -20000 B /MHz 2372.277457(68) = 1.00000 * 1 30000 C /MHz [1710.37] 2 200 DJ /kHz [ 0.41992] 3 1100 DJK /kHz [-0.360244] 4 2000 DK /kHz [ 0.082] 5 40100 d1 /kHz 0.0000000000001000(1) 6 50000 d2 /kHz 0.0000000000001000(1) 7 300 HJ /Hz [ 0.0001384] 8 1200 HJJK /Hz [-0.0003989] 9 2100 HJKK /Hz [ 0.000505] 10 3000 HK /Hz [ 0.] 11 40200 h1 /Hz [ 0.] 12 50100 h2 /Hz [ 0.] 13 60000 h3 /Hz [ 0.0000154] 14 110030000 chi.cc*3/2 /MHz 40.3360(17) 15 -220030000 chi.cc*3 /MHz 40.3360(17) = 1.00000 * 15 -330030000 . /MHz 40.3360(17) = 1.00000 * 15 110040000 chi(a-b)/4 /MHz 26.04621(74) 16 -220040000 chi(a-b) /MHz -13.02310(37) = -0.50000 * 16 -330040000 . /MHz -13.02310(37) = -0.50000 * 16 -220610000 chi.ab /MHz -45.1133(12) = -1.73205 * 16 -330610000 . /MHz 45.1133(12) = 1.73205 * 16 110410000 chi.ac /MHz -36.508(31) 17 -220410000 chi.ac /MHz 18.254(15) = -0.50000 * 17 -330410000 . /MHz 18.254(15) = -0.50000 * 17 -220210000 chi.bc /MHz 31.617(27) = -0.86603 * 17 -330210000 . /MHz -31.617(27) = 0.86603 * 17 10020000 M.bb {+IMJ /MHz 0.0015(13) 18 20010000 M.aa {+IMJ /MHz 0.00144(70) 19 -30010000 . /MHz 0.00144(70) = 1.00000 * 19 MICROWAVE AVG = -0.000006 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.001251 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.62556 0.62556 distinct frequency lines in fit: 82 distinct parameters of fit: 8 upper state lower state overall limits of quantum number 1: 1 2 0 1 0 2 limits of quantum number 2: -1 1 -1 1 -1 1 limits of quantum number 3: 1 4 1 3 1 4 limits of quantum number 4: 0 3 0 3 0 3 limits of quantum number 5: 1 7 1 6 1 7 frequency range: 4732 9520 Standard errors are obtained by muliplying the previous errors by: 0.658506 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded) 10000 A /MHz 2372.277457(44) 1 -20000 B /MHz 2372.277457(44) = 1.00000 * 1 30000 C /MHz [1710.37] 2 200 DJ /kHz [ 0.41992] 3 1100 DJK /kHz [-0.360244] 4 2000 DK /kHz [ 0.082] 5 40100 d1 /kHz 0.0000000000001000(1) 6 50000 d2 /kHz 0.0000000000001000(1) 7 300 HJ /Hz [ 0.0001384] 8 1200 HJJK /Hz [-0.0003989] 9 2100 HJKK /Hz [ 0.000505] 10 3000 HK /Hz [ 0.] 11 40200 h1 /Hz [ 0.] 12 50100 h2 /Hz [ 0.] 13 60000 h3 /Hz [ 0.0000154] 14 110030000 chi.cc*3/2 /MHz 40.3360(11) 15 -220030000 chi.cc*3 /MHz 40.3360(11) = 1.00000 * 15 -330030000 . /MHz 40.3360(11) = 1.00000 * 15 110040000 chi(a-b)/4 /MHz 26.04621(48) 16 -220040000 chi(a-b) /MHz -13.02311(24) = -0.50000 * 16 -330040000 . /MHz -13.02311(24) = -0.50000 * 16 -220610000 chi.ab /MHz -45.11336(84) = -1.73205 * 16 -330610000 . /MHz 45.11336(84) = 1.73205 * 16 110410000 chi.ac /MHz -36.508(20) 17 -220410000 chi.ac /MHz 18.254(10) = -0.50000 * 17 -330410000 . /MHz 18.254(10) = -0.50000 * 17 -220210000 chi.bc /MHz 31.617(17) = -0.86603 * 17 -330210000 . /MHz -31.617(17) = 0.86603 * 17 10020000 M.bb {+IMJ /MHz 0.00156(86) 18 20010000 M.aa {+IMJ /MHz 0.00144(46) 19 -30010000 . /MHz 0.00144(46) = 1.00000 * 19 ------------------------------------------------------------------------------------------ Worst fitted constants, with greater than 20% uncertainty: % 10020000 M.bb {+IMJ /MHz 0.00156(86) 18 55.7 20010000 M.aa {+IMJ /MHz 0.00144(46) 19 32.0 -30010000 . /MHz 0.00144(46) = 1.00000 * 19 32.0 ------------------------------------------------------------------------------------------ CORRELATION COEFFICIENTS, C.ij: A d1 d2 chi.cc*3 chi(a-b) chi.ac M.bb {+I M.aa {+I A 1.0000 d1 0.0000 1.0000 d2 0.0000 0.0000 1.0000 chi.cc*3/2 -0.1625 0.0000 0.0000 1.0000 chi(a-b)/4 -0.4155 0.0000 0.0000 0.0016 1.0000 chi.ac 0.1276 0.0000 0.0000 -0.0773 0.2067 1.0000 M.bb {+IMJ -0.1709 0.0000 0.0000 -0.0474 0.0593 -0.0556 1.0000 M.aa {+IMJ 0.1915 0.0000 0.0000 0.0515 -0.0690 0.0249 -0.9295 1.0000 Mean value of |C.ij|, i.ne.j = 0.0925 Mean value of C.ij, i.ne.j = -0.0452 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 25: -2.1 54: 1.9 126: 1.8 1: 1.8 47: 1.7 112: 1.4 109: -1.2 15: 1.0 119: -1.0 40: 0.9 117: -0.9 3: -0.8 103: -0.6 107: 0.6 49: -0.6 59: 0.6 69: 0.6 55: 0.6 120: -0.6 74: -0.5 100: 0.5 72: -0.5 28: -0.5 37: -0.5 80: -0.5 123: 0.4 82: -0.4 121: 0.4 85: 0.4 7: 0.4 76: 0.4 26: -0.3 44: -0.3 129: -0.3 11: -0.3 89: 0.3 78: -0.3 98: -0.3 53: -0.3 96: -0.3 31: -0.3 33: -0.3 115: -0.3 9: -0.3 43: -0.2 27: -0.2 19: 0.2 35: 0.2 127: -0.2 131: -0.2 25: 1 0 2 3 5 0 0 2 3 5 4755.3943 -0.0042 0.002 54: 2 0 3 3 5 1 0 2 3 4 9494.1596 0.0038 0.002 126: 2 -1 3 2 5 1 1 3 2 5 9514.8545 0.0036 0.002 1: 1 0 1 3 4 0 0 2 3 5 4732.1330 0.0035 0.002 0.0035 0.69 47: 2 0 4 2 4 1 0 3 2 3 9489.7082 0.0034 0.002 112: 2 -1 4 1 3 1 1 1 1 2 9502.1737 0.0029 0.002 0.0027 0.50 109: 2 1 4 3 6 1 -1 3 3 6 9501.9248 -0.0024 0.002 15: 1 0 2 3 4 0 0 2 1 3 4749.2577 0.0020 0.002 0.0020 0.69 119: 2 1 4 1 4 1 1 3 2 4 9504.9238 -0.0020 0.002 unstable labels 40: 2 0 3 2 4 1 0 2 2 3 9487.4356 0.0017 0.002 0.0018 0.50 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM