EtOH:H2O J Ka Kc J' Ka'Kc' Measured OMC Error 3 1 2 3 0 3 8275.604 -0.00029 0.020 4 1 3 3 2 2 9748.674 0.01139 0.020 4 1 3 4 0 4 10038.458 0.00426 0.020 6 2 5 6 1 5 11543.455 -0.00586 0.020 2 1 2 1 1 1 11624.457 -0.00400 0.020 1 1 1 0 0 0 11827.704 0.00328 0.020 2 0 2 1 0 1 12240.769 0.01451 0.020 5 1 4 5 0 5 12461.752 -0.03144 0.020 2 1 1 1 1 0 12969.927 0.02023 0.020 3 0 3 2 1 2 13159.206 -0.01193 0.020 5 2 4 5 1 4 13273.813 0.00706 0.020 6 2 4 6 1 5 15016.412 -0.00474 0.020 5 2 3 5 1 4 15112.091 -0.00515 0.020 7 2 5 7 1 6 15485.396 0.02486 0.020 6 1 5 6 0 6 15582.996 0.01428 0.020 4 2 2 4 1 3 15617.182 -0.00255 0.020 3 2 1 3 1 2 16343.020 0.01020 0.020 8 2 6 8 1 7 16638.065 -0.01255 0.020 2 1 2 1 0 1 17303.387 -0.00146 0.020 3 1 3 2 1 2 17401.979 -0.02798 0.020 3 0 3 2 0 2 18221.856 0.00411 0.020 EtOD:D2O J Ka Kc J' Ka'Kc' Measured OMC Error 2 1 2 1 1 1 10868.902 -0.01738 0.020 3 2 1 3 1 2 15705.990 -0.00176 0.020 2 0 2 1 0 1 11417.954 0.02356 0.020 5 1 4 5 0 5 11374.420 0.00122 0.020 1 1 1 0 0 0 11178.972 0.01445 0.020 2 1 1 1 1 0 12059.436 -0.00713 0.020 3 0 3 2 1 2 12114.742 0.00139 0.020 3 1 3 2 1 2 16274.928 0.02019 0.020 2 1 2 1 0 1 16315.628 -0.01600 0.020 2 2 0 2 1 1 16385.502 0.00158 0.020 3 0 3 2 0 2 17012.440 -0.01417 0.020 3 2 2 2 2 1 17195.792 0.02590 0.020 3 2 1 2 2 0 17378.436 -0.02480 0.020 3 1 2 2 1 1 18057.970 0.00054 0.020 4 0 4 3 1 3 18319.682 -0.00192 0.020 EtOD:H2O J Ka Kc J' Ka'Kc' Measured OMC Error 4 1 3 3 2 2 10737.488 -0.01567 0.020 2 1 2 1 1 1 11512.420 -0.05565 0.020 1 1 1 0 0 0 11358.628 0.00942 0.020 2 0 2 1 0 1 12122.860 -0.01368 0.020 2 1 1 1 1 0 12853.550 -0.07204 0.020 2 1 2 1 0 1 16779.426 0.03751 0.020 3 1 3 2 1 2 17231.832 -0.03961 0.020 3 0 3 2 0 2 18036.290 0.05509 0.020 EtOH:D2O J Ka Kc J' Ka'Kc' Measured OMC Error 2 1 2 1 1 1 10971.708 0.03411 0.020 2 0 2 1 0 1 11525.450 0.02983 0.020 1 1 1 0 0 0 11640.054 -0.06069 0.020 3 0 3 2 1 2 11878.428 -0.04533 0.020 2 1 1 1 1 0 12166.144 -0.04746 0.020 4 2 2 4 1 3 16200.214 -0.00539 0.020 3 1 3 2 1 2 16430.654 -0.01310 0.020 2 1 2 1 0 1 16827.208 0.03207 0.020 3 0 3 2 0 2 17180.216 -0.01309 0.020 3 2 2 2 2 1 17352.936 -0.00412 0.020 3 2 1 2 2 0 17524.824 -0.00928 0.020 3 1 2 2 1 1 18219.830 0.07278 0.020 EtOD:HOD J Ka Kc J' Ka'Kc' Measured OMC Error 2 1 2 1 1 1 10986.010 0.02801 0.02000 1 1 1 0 0 0 11208.536 0.02710 0.02000 2 0 2 1 0 1 11546.052 0.03257 0.02000 2 1 1 1 1 0 12203.276 -0.08238 0.02000 3 0 3 2 1 2 12347.920 0.02934 0.02000 2 1 2 1 0 1 16397.028 0.00011 0.02000 3 1 3 2 1 2 16449.112 -0.06552 0.02000 3 0 3 2 0 2 17198.926 0.02688 0.02000 3 1 2 2 1 1 18272.122 0.01472 0.02000 ____________________________________________________________________________ | | | KRA - SINGLE ISOTOPIC SUBSTITUTION - Various permutations | | of Kraitchman's equations for symmetric/asymmetric tops | |____________________________________________________________________________| version 27.XI.2013 Zbigniew KISIEL ------------------------------------------------------------------------------ Ethanol Water ------------------------------------------------------------------------------ parent species: EtOH:H2O Planar calculation will be made from I.a and I.b ------------------------------------------------------------------------------ sub: EtOD:H2O ------------------------------------------------------------------------------ The parent species: X, Y, Z = 9089.86200000 3410.88410000 2737.97050000 eX, eY, eZ = 0.01000000 0.00350000 0.00280000 IX, IY, IZ = 55.59809434 148.16657212 184.58161072 eIX,eIY,eIZ = 0.00006116 0.00015204 0.00018876 PX, PY, PZ = 138.57504425 46.00656647 9.59152787 Mass = 64.05242950 The isotopic species: X, Y, Z = 8648.24400000 3381.27400000 2710.51000000 eX, eY, eZ = 0.04000000 0.01300000 0.01000000 IX, IY, IZ = 58.43718158 149.46407922 186.45162903 eIX,eIY,eIZ = 0.00027028 0.00057465 0.00068788 PX, PY, PZ = 138.73926333 47.71236570 10.72481589 Mass change = 1.00627670 Total mass = 65.05870620 M DM/(M+DM) = 0.99071241 KRAITCHMAN RESULTS: a b PLANAR: 1.12672 +- 0.00026 1.70466 +- 0.00008 +Costain err. 1.12672 +- 0.00136 1.70466 +- 0.00088 a b c NONPLANAR: 0.40159 +- 0.00059 1.29274 +- 0.00018 1.09500 +- 0.00023 +Costain err. 0.40159 +- 0.00378 1.29274 +- 0.00117 1.09500 +- 0.00139 R= 1.74111 +- 0.00151 DIX,DIY,DIZ = 2.83908724 1.29750710 1.87001831 DPX,DPY,DPZ = 0.16421908 1.70579923 1.13328802 IXY,IXZ,IYZ = -92.56847778 -128.98351638 -36.41503860 ------------------------------------------------------------------------------ ____________________________________________________________________________ | | | KRA - SINGLE ISOTOPIC SUBSTITUTION - Various permutations | | of Kraitchman's equations for symmetric/asymmetric tops | |____________________________________________________________________________| version 27.XI.2013 Zbigniew KISIEL ------------------------------------------------------------------------------ Ethanol Water ------------------------------------------------------------------------------ parent species: EtOD:H2O Planar calculation will be made from I.a and I.b ------------------------------------------------------------------------------ sub: EtOD:HOD ------------------------------------------------------------------------------ The parent species: X, Y, Z = 8648.24400000 3381.27400000 2710.51000000 eX, eY, eZ = 0.04000000 0.01300000 0.01000000 IX, IY, IZ = 58.43718158 149.46407922 186.45162903 eIX,eIY,eIZ = 0.00027028 0.00057465 0.00068788 PX, PY, PZ = 138.73926333 47.71236570 10.72481589 Mass = 65.05870620 The isotopic species: X, Y, Z = 8614.30000000 3203.20300000 2594.32400000 eX, eY, eZ = 0.03900000 0.01700000 0.01800000 IX, IY, IZ = 58.66744889 157.77301813 194.80180772 eIX,eIY,eIZ = 0.00026561 0.00083733 0.00135158 PX, PY, PZ = 146.95368848 47.84811924 10.81932965 Mass change = 1.00627670 Total mass = 66.06498290 M DM/(M+DM) = 0.99094948 KRAITCHMAN RESULTS: a b PLANAR: 2.89199 +- 0.00018 0.50357 +- 0.00041 +Costain err. 2.89199 +- 0.00055 0.50357 +- 0.00301 a b c NONPLANAR: 2.87593 +- 0.00016 0.38597 +- 0.00133 0.31917 +- 0.00157 +Costain err. 2.87593 +- 0.00055 0.38597 +- 0.00411 0.31917 +- 0.00496 R= 2.91922 +- 0.00094 DIX,DIY,DIZ = 0.23026731 8.30893891 8.35017869 DPX,DPY,DPZ = 8.21442514 0.13575354 0.09451377 IXY,IXZ,IYZ = -91.02689764 -128.01444745 -36.98754981 ------------------------------------------------------------------------------ ____________________________________________________________________________ | | | KRA - SINGLE ISOTOPIC SUBSTITUTION - Various permutations | | of Kraitchman's equations for symmetric/asymmetric tops | |____________________________________________________________________________| version 27.XI.2013 Zbigniew KISIEL ------------------------------------------------------------------------------ Ethanol Water ------------------------------------------------------------------------------ parent species: EtOD:HOD Planar calculation will be made from I.a and I.b ------------------------------------------------------------------------------ sub: EtOD:D2O ------------------------------------------------------------------------------ The parent species: X, Y, Z = 8614.30000000 3203.20300000 2594.32400000 eX, eY, eZ = 0.03900000 0.01700000 0.01800000 IX, IY, IZ = 58.66744889 157.77301813 194.80180772 eIX,eIY,eIZ = 0.00026561 0.00083733 0.00135158 PX, PY, PZ = 146.95368848 47.84811924 10.81932965 Mass = 66.06498290 The isotopic species: X, Y, Z = 8610.61000000 3163.84180000 2568.45090000 eX, eY, eZ = 0.02000000 0.00850000 0.00730000 IX, IY, IZ = 58.69259030 159.73586448 196.76412930 eIX,eIY,eIZ = 0.00013633 0.00042915 0.00055924 PX, PY, PZ = 148.90370174 47.86042756 10.83216274 Mass change = 1.00627670 Total mass = 67.07125960 M DM/(M+DM) = 0.99117943 KRAITCHMAN RESULTS: a b PLANAR: 1.40706 +- 0.00034 0.16083 +- 0.00095 +Costain err. 1.40706 +- 0.00112 0.16083 +- 0.00938 a b c NONPLANAR: 1.40248 +- 0.00032 0.11251 +- 0.00403 0.11462 +- 0.00394 +Costain err. 1.40248 +- 0.00112 0.11251 +- 0.01393 0.11462 +- 0.01367 R= 1.41164 +- 0.00192 DIX,DIY,DIZ = 0.02514141 1.96284635 1.96232159 DPX,DPY,DPZ = 1.95001326 0.01230833 0.01283308 IXY,IXZ,IYZ = -99.10556924 -136.13435882 -37.02878958 ------------------------------------------------------------------------------ ____________________________________________________________________________ | | | KRA - SINGLE ISOTOPIC SUBSTITUTION - Various permutations | | of Kraitchman's equations for symmetric/asymmetric tops | |____________________________________________________________________________| version 27.XI.2013 Zbigniew KISIEL ------------------------------------------------------------------------------ Ethanol Water ------------------------------------------------------------------------------ parent species: EtOH:D2O Planar calculation will be made from I.a and I.b ------------------------------------------------------------------------------ sub: EtOD:D2O ------------------------------------------------------------------------------ The parent species: X, Y, Z = 9046.62600000 3191.06400000 2593.61500000 eX, eY, eZ = 0.03600000 0.01400000 0.01500000 IX, IY, IZ = 55.86381099 158.37319621 194.85505944 eIX,eIY,eIZ = 0.00022230 0.00069482 0.00112693 PX, PY, PZ = 148.68222233 46.17283711 9.69097388 Mass = 66.06498290 The isotopic species: X, Y, Z = 8610.61000000 3163.84180000 2568.45090000 eX, eY, eZ = 0.02000000 0.00850000 0.00730000 IX, IY, IZ = 58.69259030 159.73586448 196.76412930 eIX,eIY,eIZ = 0.00013633 0.00042915 0.00055924 PX, PY, PZ = 148.90370174 47.86042756 10.83216274 Mass change = 1.00627670 Total mass = 67.07125960 M DM/(M+DM) = 0.99117943 KRAITCHMAN RESULTS: a b PLANAR: 1.15623 +- 0.00035 1.70056 +- 0.00008 +Costain err. 1.15623 +- 0.00134 1.70056 +- 0.00089 a b c NONPLANAR: 0.46687 +- 0.00080 1.28566 +- 0.00029 1.09842 +- 0.00037 +Costain err. 0.46687 +- 0.00331 1.28566 +- 0.00120 1.09842 +- 0.00141 R= 1.75425 +- 0.00153 DIX,DIY,DIZ = 2.82877931 1.36266827 1.90906986 DPX,DPY,DPZ = 0.22147941 1.68759045 1.14118886 IXY,IXZ,IYZ = -102.50938522 -138.99124845 -36.48186323 ------------------------------------------------------------------------------ Optimized ab initio equilibrium structures in PAS (MP2/aug-cc-pVTZ, tight convergence criteria): Structure of WE-g+ C -1.202931 1.110411 -0.218673 H -0.216410 1.559852 -0.314952 H -1.641164 1.004733 -1.212248 H -1.840466 1.781120 0.357465 C -1.103487 -0.234312 0.470155 H -0.655468 -0.129243 1.455714 H -2.088501 -0.690043 0.591130 O -0.236825 -1.139903 -0.232511 H -0.577682 -1.238790 -1.128329 O 2.135069 0.366184 0.047997 H 2.915618 -0.142687 0.281515 H 1.439670 -0.297023 -0.096269 Structure of WE-t C 1.246354 -1.095093 -0.211887 H 0.269767 -1.575087 -0.228709 H 1.606745 -0.989247 -1.233539 H 1.938352 -1.731576 0.338078 C 1.151705 0.257251 0.452132 H 0.782679 0.156858 1.475264 H 2.128155 0.744969 0.479843 O 0.236589 1.054807 -0.320210 H 0.197295 1.933691 0.071929 O -2.204833 -0.326287 0.132111 H -2.797044 -0.328538 -0.624168 H -1.441776 0.202827 -0.153975