glycolic acid trans (new) isomer Fri Aug 24 14:59:59 2018 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! ! P.D.Godfrey, F.M.Rodgers, R.D.Brown, J.Am.Chem.Soc. 119,2232-2239(1997) ! 1: 3 2 1 2 0 2 49236.9840 0.0460 0.050 2: 7 2 6 6 2 5 49648.7070 -0.0095 0.050 3: 5 2 4 4 1 3 50412.0510 0.0486 0.050 4: 8 0 8 7 1 7 51291.3830 -0.0776 0.050 5: 7 3 5 6 3 4 51404.0120 0.0251 0.050 6: 7 4 4 6 4 3 51500.3500 0.153 UNFITTD 51500.1960 7: 8 1 8 7 1 7 51569.3670 0.0139 0.050 8: 7 4 3 6 4 2 51596.6200 -0.192 UNFITTD 51596.8128 9: 8 0 8 7 0 7 51814.3980 0.0033 0.050 10: 8 1 8 7 0 7 52092.3010 0.0139 0.050 11: 7 1 6 6 1 5 52168.1130 0.0033 0.050 12: 7 3 4 6 3 3 52728.0900 -0.0804 0.050 13: 7 2 5 6 2 4 54528.7000 0.0568 0.050 14: 8 2 7 7 2 6 56296.2890 -0.0013 0.050 15: 9 0 9 8 1 8 57572.3160 -0.0166 0.050 16: 9 1 9 8 1 8 57715.9100 -0.0102 0.050 17: 9 0 9 8 0 8 57850.2270 0.0019 0.050 18: 9 1 9 8 0 8 57993.8200 0.0074 0.050 19: 4 2 2 3 0 3 58334.6130 0.372 UNFITTD 58334.2407 20: 8 1 7 7 1 6 58489.3200 0.0016 0.050 21: 8 3 6 7 3 5 58670.0590 0.0189 0.050 22: 8 4 5 7 4 4 58998.0200 0.0170 0.050 23: 8 4 4 7 4 3 59254.3790 -0.1104 0.050 24: 4 3 2 3 2 1 61869.6130 -0.0643 0.050 25: 4 3 1 3 2 2 62692.2580 0.0123 0.050 26: 9 2 8 8 2 7 62809.9610 -0.0171 0.050 27: 10 1 10 9 1 9 63839.7030 -0.0276 0.050 28: 10 0 10 9 0 9 63910.7150 0.0129 0.050 29: 9 1 8 8 1 7 64515.4380 -0.0151 0.050 30: 9 3 7 8 3 6 65825.3520 -0.0134 0.050 31: 9 4 5 8 4 4 67090.6410 0.0033 0.050 32: 5 3 3 4 2 2 68269.8590 -0.0335 0.050 33: 5 2 3 4 0 4 69082.8360 0.0166 0.055 34: 11 1 11 10 1 10 69950.2730 0.0204 0.050 35: 11 0 11 10 0 10 69986.7660 0.0036 0.050 36: 10 1 9 9 1 8 70399.7420 -0.0200 0.050 37: 5 3 2 4 2 3 70716.3670 0.0498 0.050 ! ! IFPAN, BWO based spectroscopy @ 45C ! ! consistent relative intensity group ! 38: 23 3 21 22 3 20 154756.3502 -0.0326 0.050 39: 20 6 14 19 6 13 154761.1274 0.0212 0.050 40: 23 2 21 22 2 20 154766.5709 -0.0408 0.050 41: 22 3 19 21 3 18 154869.9312 0.0242 0.050 42: 24 2 23 23 2 22 154998.0649 0.0782 0.050 -0.0057 0.50 43: 24 1 23 23 1 22 154998.0649 -0.0896 0.050 -0.0057 0.50 44: 25 1 25 24 1 24 155293.6072 -0.0292 0.050 -0.0298 0.50 45: 25 0 25 24 0 24 155293.6072 -0.0303 0.050 -0.0298 0.50 ! ! consistent relative intensity group ! 46: 24 4 21 23 4 20 166772.1456 0.0682 0.050 47: 24 3 21 23 3 20 166865.4671 0.0666 0.050 48: 25 3 23 24 3 22 166928.4245 -0.0345 0.050 doublet 49: 25 2 23 24 2 22 166931.1819 0.0114 0.050 doublet 50: 26 1 25 25 1 24 167182.2502 -0.0814 0.050 51: 27 0 27 26 0 26 167480.8230 -0.0316 0.050 ! ! consistent relative intensity group ! 52: 25 3 22 24 3 21 172904.3880 0.1043 0.050 53: 26 3 24 25 3 23 173015.0667 0.0432 0.050 doublet 54: 26 2 24 25 2 23 173016.3455 -0.0543 0.050 doublet 55: 23 8 15 22 8 14 173175.8863 -0.293 UNFITTD 173176.1794 56: 27 2 26 26 2 25 173274.3512 0.0108 0.050 0.0015 0.50 57: 27 1 26 26 1 25 173274.3512 -0.0077 0.050 0.0015 0.50 58: 28 1 28 27 1 27 173574.1301 0.0229 0.050 0.0229 0.50 59: 28 0 28 27 0 27 173574.1301 0.0228 0.050 0.0229 0.50 60: 24 4 20 23 4 19 173600.4225 -0.0858 0.050 ! ! consistent relative intensity group ! 61: 26 4 23 25 4 22 178930.0408 0.0133 0.050 62: 26 3 23 25 3 22 178958.1415 0.1144 0.050 63: 28 2 27 27 2 26 179366.3872 0.1160 0.050 0.1116 0.50 64: 28 1 27 27 1 26 179366.3872 0.1072 0.050 0.1116 0.50 65: 25 4 21 24 4 20 179393.0786 -0.1387 0.050 66: 24 9 15 23 9 14 179400.9105 0.0139 0.050 ! 67: 30 4 27 29 4 26 203238.9463 -0.0008 0.050 doublet 68: 30 3 27 29 3 26 203241.1175 -0.0062 0.050 doublet ! ! consistent relative intensity group ! 69: 32 5 28 31 5 27 221348.6873 -0.1477 0.050 70: 32 4 28 31 4 27 221359.6691 0.0783 0.050 71: 31 6 26 30 6 25 221378.2051 0.223 UNFITTD 221377.9813 72: 33 4 30 32 4 29 221480.6928 0.0617 0.050 -0.0843 0.50 73: 33 3 30 32 3 29 221480.6928 -0.2303 0.050 -0.0843 0.50 ! ! consistent relative intensity group ! 74: 38 3 36 37 3 35 246069.8110 -0.0593 0.050 -0.0594 0.50 75: 38 2 36 37 2 35 246069.8110 -0.0595 0.050 -0.0594 0.50 76: 39 2 38 38 2 37 246362.8779 0.0460 0.050 0.0460 0.50 77: 39 1 38 38 1 37 246362.8779 0.0460 0.050 0.0460 0.50 78: 40 1 40 39 1 39 246670.5512 0.0389 0.050 0.0390 0.50 79: 40 0 40 39 0 39 246670.5512 0.0389 0.050 0.0390 0.50 ! ! consistent relative intensity group ! 80: 36 5 31 35 5 30 251650.0723 0.0269 0.050 81: 37 5 33 36 5 32 251700.2706 0.2861 0.050 0.0687 0.50 82: 37 4 33 36 4 32 251700.2706 -0.1486 0.050 0.0687 0.50 83: 35 7 29 34 7 28 251766.9494 0.0663 0.050 84: 38 4 35 37 4 34 251895.3122 0.0262 0.050 0.0217 0.50 85: 38 3 35 37 3 34 251895.3122 0.0172 0.050 0.0217 0.50 86: 35 6 29 34 6 28 252032.5730 -0.0871 0.050 87: 39 3 37 38 3 36 252157.4174 0.0963 0.050 0.0963 0.50 88: 39 2 37 38 2 36 252157.4174 0.0962 0.050 0.0963 0.50 89: 40 2 39 39 2 38 252451.5997 -0.0320 0.050 -0.0321 0.50 90: 40 1 39 39 1 38 252451.5997 -0.0320 0.050 -0.0321 0.50 91: 41 0 41 40 0 40 252759.7105 0.0166 0.050 0.0167 0.50 92: 41 1 41 40 1 40 252759.7105 0.0166 0.050 0.0167 0.50 ! ! consistent relative intensity group ! 93: 34 7 27 33 7 26 254401.0985 -0.0425 0.050 94: 34 9 26 33 9 25 255746.5957 -0.0432 0.050 95: 38 5 34 37 5 33 257774.8630 0.2463 0.050 0.1344 0.50 96: 38 4 34 37 4 33 257774.8630 0.0225 0.050 0.1344 0.50 97: 36 6 30 35 6 29 257962.0652 -0.1286 0.050 98: 39 4 36 38 4 35 257978.9403 -0.0055 0.050 -0.0077 0.50 99: 39 3 36 38 3 35 257978.9403 -0.0099 0.050 -0.0077 0.50 100: 41 2 40 40 2 39 258540.0955 0.0235 0.050 0.0236 0.50 101: 41 1 40 40 1 39 258540.0955 0.0235 0.050 0.0236 0.50 102: 42 0 42 41 0 41 258848.6228 0.1283 0.050 0.1284 0.50 103: 42 1 42 41 1 41 258848.6228 0.1283 0.050 0.1284 0.50 ! ! consistent relative intensity group ! 104: 38 5 33 37 5 32 263751.7139 -0.0166 0.050 105: 37 7 31 36 7 30 263839.2630 0.0463 0.050 106: 39 5 35 38 5 34 263850.2582 0.0195 0.050 -0.0377 0.50 107: 39 4 35 38 4 34 263850.2582 -0.0948 0.050 -0.0377 0.50 108: 40 4 37 39 4 36 264062.6598 0.0067 0.050 0.0056 0.50 109: 40 3 37 39 3 36 264062.6598 0.0045 0.050 0.0056 0.50 110: 41 3 39 40 3 38 264331.4169 -0.0234 0.050 -0.0234 0.50 111: 41 2 39 40 2 38 264331.4169 -0.0234 0.050 -0.0234 0.50 112: 42 2 41 41 2 40 264628.1617 0.0214 0.050 0.0215 0.50 113: 42 1 41 41 1 40 264628.1617 0.0214 0.050 0.0215 0.50 ! ! consistent relative intensity group ! 114: 38 7 32 37 7 31 269871.3398 0.0470 0.050 115: 38 6 32 37 6 31 269922.6247 -0.210 UNFITTD 269922.8350 116: 40 5 36 39 5 35 269926.6866 0.0191 0.050 -0.0099 0.50 117: 40 4 36 39 4 35 269926.6866 -0.0390 0.050 -0.0099 0.50 118: 42 3 40 41 3 39 270418.1523 0.0901 0.050 0.0901 0.50 119: 42 2 40 41 2 39 270418.1523 0.0901 0.050 0.0901 0.50 120: 43 2 42 42 2 41 270715.7112 -0.1143 0.050 -0.1143 0.50 121: 43 1 42 42 1 41 270715.7112 -0.1143 0.050 -0.1143 0.50 122: 37 7 30 36 7 29 270868.2915 0.1095 0.050 ! ! consistent relative intensity group ! 123: 42 4 39 41 4 38 276229.8798 -0.0869 0.050 -0.0872 0.50 124: 42 3 39 41 3 38 276229.8798 -0.0874 0.050 -0.0872 0.50 125: 43 3 41 42 3 40 276504.3417 -0.0227 0.050 -0.0227 0.50 126: 43 2 41 42 2 40 276504.3417 -0.0227 0.050 -0.0227 0.50 127: 44 1 43 43 1 42 276802.9890 -0.1273 0.050 -0.1273 0.50 128: 44 2 43 43 2 42 276802.9890 -0.1273 0.050 -0.1273 0.50 129: 45 1 45 44 1 44 277112.4906 -0.0258 0.050 -------------------------------------------------------------------------------------========= 6 Lines rejected from fit PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz 10273.5661(49) 1 20000 B /MHz 4207.0082(14) 2 30000 C /MHz 3048.49166(42) 3 200 DJ /kHz 0.88445(80) 4 1100 DJK /kHz 3.147(23) 5 2000 DK /kHz 3.60(17) 6 40100 dJ /kHz 0.25041(42) 7 41000 dK /kHz 2.643(13) 8 MICROWAVE AVG = -0.000805 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.058799 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.17590 1.17590 distinct frequency lines in fit: 95 distinct parameters of fit: 8 lines rejected from fit: 6 upper state lower state overall limits of quantum number 1: 3 45 2 44 2 45 limits of quantum number 2: 0 9 0 9 0 9 limits of quantum number 3: 1 45 1 44 1 45 frequency range: 49236 277112 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A /MHz 10273.5661(60) 1 20000 B /MHz 4207.0082(18) 2 30000 C /MHz 3048.49166(51) 3 200 DJ /kHz 0.88445(98) 4 1100 DJK /kHz 3.147(29) 5 2000 DK /kHz 3.60(21) 6 40100 dJ /kHz 0.25041(51) 7 41000 dK /kHz 2.644(16) 8 CORRELATION COEFFICIENTS, C.ij: A B C -DJ -DJK -DK -dJ -dK A 1.0000 B -0.3149 1.0000 C -0.0983 -0.4434 1.0000 -DJ 0.4049 -0.7969 0.2768 1.0000 -DJK 0.2269 -0.3557 0.1046 0.0927 1.0000 -DK -0.4786 0.6044 -0.1955 -0.4818 -0.8447 1.0000 -dJ 0.3835 -0.8255 0.3962 0.9863 0.1073 -0.5103 1.0000 -dK 0.3237 -0.5904 0.2596 0.4738 0.8810 -0.8331 0.4674 1.0000 Mean value of |C.ij|, i.ne.j = 0.4557 Mean value of C.ij, i.ne.j = -0.0279 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 69: -3.0 65: -2.8 95: 2.7 97: -2.6 102: 2.6 127: -2.5 62: 2.3 120: -2.3 63: 2.2 23: -2.2 122: 2.2 52: 2.1 87: 1.9 118: 1.8 123: -1.7 86: -1.7 60: -1.7 72: -1.7 50: -1.6 12: -1.6 70: 1.6 4: -1.6 81: 1.4 46: 1.4 47: 1.3 83: 1.3 24: -1.3 74: -1.2 13: 1.1 54: -1.1 37: 1.0 3: 1.0 114: 0.9 105: 0.9 76: 0.9 1: 0.9 53: 0.9 94: -0.9 93: -0.8 40: -0.8 78: 0.8 106: -0.8 48: -0.7 32: -0.7 38: -0.7 89: -0.6 51: -0.6 44: -0.6 27: -0.6 80: 0.5 69: 32 5 28 31 5 27 221348.6873 -0.1477 0.050 65: 25 4 21 24 4 20 179393.0786 -0.1387 0.050 95: 38 5 34 37 5 33 257774.8630 0.2463 0.050 0.1344 0.50 97: 36 6 30 35 6 29 257962.0652 -0.1286 0.050 102: 42 0 42 41 0 41 258848.6228 0.1283 0.050 0.1284 0.50 127: 44 1 43 43 1 42 276802.9890 -0.1273 0.050 -0.1273 0.50 62: 26 3 23 25 3 22 178958.1415 0.1144 0.050 120: 43 2 42 42 2 41 270715.7112 -0.1143 0.050 -0.1143 0.50 63: 28 2 27 27 2 26 179366.3872 0.1160 0.050 0.1116 0.50 23: 8 4 4 7 4 3 59254.3790 -0.1104 0.050 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM