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Polarizability from J.Han Thesis

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Yeongdo Park 2018-12-05 08:42:34 -05:00
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H 0.281 0 1 0 0 13.60 1536.244 217.998
H2 0.455 0 2 0 0 15.43 1494.677 0.
O 0.678 0 0 1 0 13.62 1568.787 249.175
OH 0.743 0 1 1 0 13.02 1299.213 37.3
OH* 0.743 0 1 1 0 0.00 0. 0.
H2O 1.053 0 2 1 0 12.62 981.806 -241.826
O2 1.131 0 0 2 0 12.07 1171.828 0.
HO2 1.489 0 1 2 0 11.35 1113.774 12.296
H2O2 1.773 0 2 2 0 10.58 895.122 -135.88
N 1.081 0 0 0 1 14.53 1872.924 470.818
N2 1.760 0 0 0 2 15.58 1509.509 0.
NO 1.285 0 0 1 1 9.26 990.807 91.137
N2O 2.378 0 0 1 2 12.89 1329.146 81.6
NO2 2.210 0 0 2 1 9.59 964.409 34.193
C 1.286 1 0 0 0 11.26 1809.444 716.67
CH 1.745 1 1 0 0 10.64 1630.571 592.5
CH2 1.654 1 2 0 0 10.40 1399.825 391.2
CH2(S) 2.009 1 2 0 0 0.00 1399.825 428.8
CH3 1.897 1 3 0 0 9.84 1101.792 146.7
CH4 2.600 1 4 0 0 12.61 1150.0 -74.6
CH* 1.390 1 1 0 0 10.64 1630.571 667.919
CO 1.950 1 0 1 0 14.01 1238.337 -110.53
HCO 2.138 1 1 1 0 8.12 833.940 42.3
CH2O 2.292 1 2 1 0 10.89 948.386 -109.164
HCOH 2.524 1 2 1 0 0.00 0. 0.
CH2OH 2.551 1 3 1 0 7.56 716.400 -17.0
CH3O 2.669 1 3 1 0 10.72 1061.172 21.0
CH3OH 2.786 1 4 1 0 10.84 852.493 -200.94
CO2 2.650 1 0 2 0 13.78 943.137 -393.51
OCHO 2.787 1 1 2 0 8.20 604.166 -181.32
HOCHO 2.859 1 2 2 0 11.33 0. 0.
CH2O2 2.800 1 2 2 0 0.00 0. 0.
HO2CHO 3.324 1 2 3 0 0.00 0. 0.
HOCH2O 3.511 1 3 2 0 0.00 0. 0.
CH3O2 3.334 1 3 2 0 0.00 0. 0.
CH3O2H 3.647 1 4 2 0 0.00 0. 0.
CH2(OH)2 3.357 1 4 2 0 0.00 0. 0.
HOCH2O2H 4.159 1 4 3 0 0.00 0. 0.
C2 2.999 2 0 0 0 11.40 1980.05 826.799
C2* 4.120 2 0 0 0 0.00 1980.05 842.402
C2H 2.974 2 1 0 0 11.61 1697.10 568.056
C2H2 2.867 2 2 0 0 11.40 1333.918 228.20
CCH2 3.135 2 2 0 0 0.00 0. 0.
C2H3 3.395 2 3 0 0 8.25 1122.34 296.580
C2H4 3.584 2 4 0 0 10.51 1074.461 52.500
CH3CH 3.564 2 4 0 0 0.00 1184.77 366.85
C2H5 3.746 2 5 0 0 8.12 909.095 119.7
C2H6 4.036 2 6 0 0 11.52 1036.13 -83.852
CCO 3.556 2 0 1 0 0.00 1436.61 385.68
HCCO 3.631 2 1 1 0 9.50 1147.93 178.3
CH2CHO 3.987 2 3 1 0 10.85 0. 0.
CH3CO 3.970 2 3 1 0 7.00 665.789 -10.3
CH2CO 3.631 2 2 1 0 9.62 885.29 -48.579
HCCOH 3.596 2 2 1 0 0.00 1067. 93.3
CH3CHO 4.130 2 4 1 0 10.23 828.315 -166.19
C2H3OH 4.218 2 4 1 0 9.33 0. 0.
C2H4O 3.873 2 4 1 0 10.56 828.315 -124.683
CH3CH2O 4.480 2 5 1 0 9.11 981.63 -11.47
PC2H4OH 4.327 2 5 1 0 0.00 0. 0.
SC2H4OH 4.471 2 5 1 0 0.00 0. 0.
C2H5OH 4.591 2 6 1 0 10.48 784.495 -234.95
CH3OCH3 4.658 2 6 1 0 10.03 0. 0.
C2H2O2 4.184 2 2 2 0 10.20 0. 0.
CH3OCHO 4.587 2 4 2 0 10.84 0. 0.
C2H3OOH 4.566 2 4 2 0 10.65 888.25 -432.253
CHOCH2OH 4.644 2 4 2 0 0.00 0. 0.
C2H4O2 4.401 2 4 2 0 0.00 0. 0.
C2H5O2 5.137 2 5 2 0 0.00 0. 0.
C2H6O2 5.090 2 6 2 0 10.16 0. 0.
CH3OOCH3 5.629 2 6 2 0 9.10 0. 0.
CHOCOOH 4.618 2 2 3 0 0.00 0. 0.
CH3CO3 5.174 2 3 3 0 0.00 0. 0.
HOCH2COOH 5.109 2 4 3 0 0.00 0. 0.
C3 4.441 3 0 0 0 13.00 1988.93 822.025
C3O2 5.845 3 0 2 0 10.61 935.95 -95.59
C3H3 4.943 3 3 0 0 8.67 1201.645 348.427
C3H4P 4.829 3 4 0 0 10.36 0. 0.
C3H4A 5.368 3 4 0 0 9.69 0. 0.
CC3H4 4.729 3 4 0 0 8.16 0. 0.
C3H5?A 5.499 3 5 0 0 8.18 0. 0.
C3H5?S 5.323 3 5 0 0 0.00 0. 0.
C3H5?T 5.499 3 5 0 0 0.00 0. 0.
C3H6 5.494 3 6 0 0 9.73 0. 0.
IC3H7 5.642 3 7 0 0 7.37 0. 0.
NC3H7 5.619 3 7 0 0 8.09 0. 0.
C3H8 5.819 3 8 0 0 10.94 0. 0.
C2H3CHO 5.769 3 4 1 0 0.00 0. 0.
CH3CHCO 5.496 3 4 1 0 8.95 0. 0.
C3H4O 6.272 3 4 1 0 10.51 0. 0.
CH3COCH3 5.842 3 6 1 0 9.70 0. 0.
CH3CH2CHO 5.832 3 6 1 0 9.96 0. 0.
C3H6O1?2 5.921 3 6 1 0 9.67 0. 0.
C3H6O1?3 5.599 3 6 1 0 0.00 0. 0.
C3H6O 5.702 3 6 1 0 10.22 0. 0.
CH3CHOHCH3 6.393 3 8 1 0 10.17 0. 0.
C3H7OH 6.353 3 8 1 0 10.22 0. 0.
CH3OC2H5 6.507 3 8 1 0 9.72 0. 0.
AC3H5OOH 6.304 3 6 2 0 0.00 0. 0.
NC3H7O2H 6.915 3 8 2 0 0.00 0. 0.
IC3H7O2H 6.854 3 8 2 0 0.00 0. 0.
C3H2O2 5.638 3 2 2 0 0.00 0. 0.
C3H4O2 5.647 3 4 2 0 9.70 0. 0.
HOCHCCHOH 6.950 3 4 2 0 0.00 0. 0.
CH3COOCH3 6.347 3 6 2 0 10.25 0. 0.
HCOOC2H5 6.549 3 6 2 0 10.61 0. 0.
C3H6O2 6.126 3 6 2 0 9.90 0. 0.
C2H4CO3 6.171 3 4 3 0 10.40 0. 0.
C3H6O3 6.648 3 6 3 0 10.30 0. 0.
C4 7.044 4 0 0 0 12.54 0. 0.
C4H2 6.517 4 2 0 0 10.17 1447.72 458.299
C4H4 8.008 4 4 0 0 9.15 0. 0.
C2H3CCH 6.790 4 4 0 0 9.58 0. 0.
C4H612 7.420 4 6 0 0 9.03 0. 0.
C4H6?2 6.907 4 6 0 0 9.58 0. 0.
CHCCH2CH3 6.686 4 6 0 0 10.18 0. 0.
CH2CHCHCH2 7.624 4 6 0 0 9.07 0. 0.
C(CH3)3 7.575 4 9 0 0 6.70 0. 0.
C4H71?1 7.617 4 7 0 0 0.00 0. 0.
C4H71?2 7.617 4 7 0 0 0.00 0. 0.
C4H71?3 7.617 4 7 0 0 0.00 0. 0.
C4H71?4 7.617 4 7 0 0 0.00 0. 0.
C4H72?2 7.617 4 7 0 0 0.00 0. 0.
C4H8?1 7.351 4 8 0 0 9.55 0. 0.
C4H8?2 7.367 4 8 0 0 9.10 0. 0.
IC4H8 7.347 4 8 0 0 9.22
IC4H9 7.485 4 9 0 0 7.25
TC4H9 7.369 4 9 0 0 7.93
C4H4O 6.437 4 4 1 0 8.88
C2H5CHCO 7.907 4 6 1 0 9.75
SC3H5CHO 7.762 4 6 1 0 9.75
CH2CHOCHCH2 7.841 4 6 1 0 8.68
C4H6O 6.951 4 6 1 0 9.16
C4H8O1?2 7.625 4 8 1 0 9.71
C4H8O1?3 7.567 4 8 1 0 9.52
C4H8O1?4 8.215 4 8 1 0 8.98
C4H8O2?3 7.343 4 8 1 0 8.64
C4H4O2 7.389 4 4 2 0 9.60
C4H6O2 8.080 4 6 2 0 0.00
CHOCH2CH2CH3 7.619 4 8 1 0 9.82
IC4H7OOH 8.003 4 8 2 0 9.19
TC3H6OHCHO 8.003 4 8 2 0 10.01
IC4H9O2H 8.711 4 10 2 0 9.65
TC4H9O2H 8.477 4 10 2 0 9.30
C5H5 7.635 5 5 0 0 0.00
C5H6 8.607 5 6 0 0 9.25
C5H7 9.458 5 7 0 0 7.25
C5H8 9.288 5 8 0 0 8.86
C5H6O 8.733 5 6 1 0 8.38 0. 0.
C5H4O2 9.172 5 4 2 0 9.22 0. 0.
C6H2 9.561 6 2 0 0 9.50 0. 0.
C6H4 8.945 6 4 0 0 0.00 0. 0.
C6H5 9.083 6 5 0 0 8.32 1143. 337.3
C6H6 9.304 6 6 0 0 9.24 982.3 82.88
C6H5O 10.142 6 5 1 0 8.56 0. 0.
C6H4O2 10.454 6 4 2 0 0.00 0. 0.
NH2 1.401 0 2 0 1 10.78 1269.973 186.2
NH3 1.634 0 3 0 1 10.07 943.294 -45.567
NO3 1.406 0 0 3 1 12.57 1292.57 74.628
HNO 1.753 0 1 1 1 10.10 1163.44 214.51
NH2OH 2.260 0 3 1 1 10.00 854.33 -25.23
NH3O 2.372 0 3 1 1 0.00 0. 0.
HNO2 2.488 0 1 2 1 11.30 0. 0.
HNO3 3.196 0 1 3 1 11.95 0. 0.
HOONO2 4.189 0 1 4 1 0.00 0. 0.
NNH 2.026 0 1 0 2 7.80 0. 0.
N2H2 2.303 0 2 0 2 9.65 1156.7 222.465
N2H4 2.793 0 4 0 2 8.10 879.85 95.18
ONNO 3.922 0 0 2 2 0.00 0. 0.
N2O3 4.627 0 0 3 2 0.00 0. 0.
ONONO 4.412 0 0 3 2 0.00 0. 0.
N2O4 5.316 0 0 4 2 10.80 0. 0.
N3 2.778 0 0 0 3 11.06 1523.1 449.924
HN3 3.164 0 1 0 3 10.72 1334.177 291.826
CN 2.803 1 0 0 1 13.60 1788.9 438.68
HNC 2.255 1 1 0 1 12.50 1359.05 191.908
HCN 2.126 1 1 0 1 13.60 1448.748 129.799
H2CN 2.595 1 2 0 1 9.40 1171.87 238.569
CNH2 2.933 1 2 0 1 0.00 0. 0.
HCNH 2.832 1 2 0 1 0.00 0. 0.
CH2NH 2.943 1 3 0 1 9.97 1039.34 88.701
CH3NH2 3.390 1 5 0 1 8.90 859.387 -19.380
NCO 2.679 1 0 1 1 11.76 1517.94 390.02
HNCO 2.863 1 1 1 1 11.60 1006.582 -118.60
HOCN 2.826 1 1 1 1 0.00 0. 0.
HCNO 3.226 1 1 1 1 10.83 1218.89 167.603
CHONH2 2.984 1 3 1 1 10.16 0. 0.
HOCHNH 3.554 1 3 1 1 0.00 0. 0.
CH3NO2 4.193 1 3 2 1 11.08 0. 0.
CH3ONO 4.418 1 3 2 1 10.44 0. 0.
CH3NO3 5.043 1 3 3 1 11.53 0. 0.
NCN 3.170 1 0 0 2 0.00 0. 0.
CN2 2.801 1 0 0 2 0.00 0. 0.
HNCNH 3.721 1 2 0 2 0.00 0. 0.
CH2NN 3.966 1 2 0 2 10.30 0. 0.
NH2CN 3.390 1 2 0 2 10.40 0. 0.
NH2CH2NH2 4.638 1 6 0 2 0.00 0. 0.
NH2CONH2 4.573 1 4 1 2 9.70 0. 0.
CH5N3 5.365 1 5 0 3 9.10 0. 0.
CH2N4 5.096 1 2 0 4 10.95 0. 0.
CH3N5 6.413 1 3 0 5 0.00 0. 0.
CH3CN 3.963 2 3 0 1 12.20 0. 0.
CH3NC 4.194 2 3 0 1 11.53 0. 0.
CH3CHN 4.430 2 4 0 1 0.00 0. 0.
C2H5N 4.494 2 5 0 1 9.20 0. 0.
CH2CHNH2 4.959 2 5 0 1 0.00 0. 0.
CH2NCH3 4.946 2 5 0 1 9.30 0. 0.
CH3CHNH 4.848 2 5 0 1 8.10 0. 0.
CH3CH2NH2 5.240 2 7 0 1 8.90 0. 0.
CH3NHCH3 5.269 2 7 0 1 8.24 0. 0.
CH3CONH2 5.204 2 5 1 1 9.69 0. 0.
CH3CHNOH 5.694 2 5 1 1 10.00 0. 0.
H2NCH2COOH 5.698 2 5 2 1 8.90 0. 0.
C2H5NO3 6.930 2 5 3 1 11.22 0. 0.
C2H3NO3 5.725 2 3 3 1 10.51 0. 0.
C2N2 4.393 2 0 0 2 13.37 1606.684 309.28
C2H8N2 6.386 2 8 0 2 8.60 0. 0.
CH3NHNHCH3 6.450 2 8 0 2 0.00 0. 0.
C2H6N2O 6.382 2 6 1 2 9.66 0. 0.
C2H4N2O2 6.363 2 4 2 2 9.41 0. 0.
C2H6N2O2 7.374 2 6 2 2 9.53 0. 0.
C2H3N3 5.701 2 3 0 3 9.80 0. 0.
C2H2N4 6.591 2 2 0 4 9.14 0. 0.
C2H4N4 6.957 2 4 0 4 10.30 0. 0.
HCCCN 5.334 3 1 0 1 11.62 0. 0.
C3H3N 5.695 3 3 0 1 10.91 0. 0.
C2H5CN 5.664 3 5 0 1 11.85 0. 0.
C3H7N 6.346 3 7 0 1 8.80 0. 0.
C3H3NO 5.820 3 3 1 1 9.96 0. 0.
CH2CHCONH2 7.807 3 5 1 1 9.50 0. 0.
CH3OCH2CN 6.330 3 5 1 1 10.75 0. 0.
C3H7NO 7.207 3 7 1 1 9.13 0. 0.
C3H2N2 6.032 3 2 0 2 12.80 0. 0.
C3H4N2 6.448 3 4 0 2 9.38 0. 0.
C3H6N2 7.029 3 6 0 2 0.00 0. 0.
C3H3N3 7.018 3 3 0 3 9.80 0. 0.
C4H4N 6.801 4 4 0 1 0.00 0. 0.
C4H5N 7.141 4 5 0 1 8.21 1083.0 306.085
CH3CH(CH3)CN 7.508 4 7 0 1 11.30 0. 0.
CH3CH2CH2CN 7.566 4 7 0 1 11.20 0. 0.
C4H5NO 7.776 4 5 1 1 9.61 0. 0.
C4N2 8.720 4 0 0 2 11.81 0. 0.
C4H2N2 8.409 4 2 0 2 11.16 0. 0.
C4H4N2 7.591 4 4 0 2 12.10 0. 0.
C4H6N2 8.412 4 6 0 2 8.50 0. 0.
C4H4N2O2 9.412 4 4 2 2 0.00 0. 0.
C5H5N 8.601 5 5 0 1 9.26 0. 0.
C(CN)4 10.597 5 0 0 4 0.00 0. 0.
C5H5NO 9.458 5 5 1 1 9.50 0. 0.
C6N4 13.156 6 0 0 4 11.77 0. 0.
H3O+ 0.897 0 3 1 0 24.7 0. 0.
HCO+ 1.356 1 1 1 0 26.7 0. 0.
CH3+ 1.281 1 3 0 0 25.6 0. 0.
CH3O+ 1.937 1 3 1 0 21.7 0. 0.
CH5O+ 2.462 1 5 1 0 18.3 0. 0.
C2H3O+ 3.141 2 3 1 0 26.1 0. 0.
O2- 1.424 0 0 2 0 0.45 0. 0.
OH- 1.258 0 1 1 0 1.83 0. 0.
CO3- 2.677 1 0 3 0 2.69 0. 0.
CHO2- 3.345 1 1 2 0 3.50 0. 0.
CHO3- 3.712 1 1 3 0 3.69 0. 0.
O- 1.424 0 0 1 0 1.46 0. 0.