III.G.11. |
Comparison of polarizabilities for TPSSh/6-31G(2df,p)
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.535 | ||
NaLi | lithium sodium | 34.244 | 39.999 | -5.756 |
ClF3 | Chlorine trifluoride | 3.460 | 7.483 | -4.023 |
SiH3Cl | chlorosilane | 5.095 | 9.113 | -4.018 |
ClF3 | Chlorine trifluoride | 3.978 | 7.483 | -3.506 |
As4 | Arsenic tetramer | 15.253 | 17.293 | -2.040 |
C10H8 | naphthalene | 15.401 | 17.400 | -1.999 |
CS2 | Carbon disulfide | 6.803 | 8.749 | -1.946 |
BCl3 | Borane, trichloro- | 6.848 | 8.700 | -1.852 |
AsCl3 | Arsenous trichloride | 9.563 | 11.370 | -1.807 |
C6H5CHO | benzaldehyde | 11.043 | 12.800 | -1.758 |
C2H6O2S | Dimethyl sulfone | 6.822 | 8.401 | -1.579 |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 8.557 | 10.120 | -1.563 |
CH2Cl2 | Methylene chloride | 5.109 | 6.659 | -1.551 |
Si2H6 | disilane | 7.859 | 9.410 | -1.550 |
C4H5N | Pyrrole | 6.451 | 7.940 | -1.489 |
CH3SCH3 | Dimethyl sulfide | 6.066 | 7.550 | -1.484 |
C2H4S | Thiirane | 5.453 | 6.910 | -1.457 |
C6H6 | Benzene | 8.555 | 9.959 | -1.404 |
NH2CH2CH2CH3 | 1-Propanamine | 6.299 | 7.700 | -1.401 |
C5H10O | 3-Pentanone | 8.546 | 9.930 | -1.384 |
CH3CH2SH | ethanethiol | 5.997 | 7.380 | -1.382 |
C4H4O | Furan | 5.867 | 7.230 | -1.363 |
CCl4 | Carbon tetrachloride | 8.664 | 10.002 | -1.339 |
C4H10O | Methyl propyl ether | 7.525 | 8.860 | -1.335 |
CH3SOCH3 | Dimethyl sulfoxide | 6.656 | 7.969 | -1.313 |
CHCl3 | Chloroform | 6.875 | 8.129 | -1.254 |
CH3CCH | propyne | 4.305 | 5.550 | -1.245 |
N2O4 | Dinitrogen tetroxide | 5.263 | 6.495 | -1.232 |
CH2CHCHO | Acrolein | 5.177 | 6.379 | -1.202 |
CH2CHCH2CH3 | 1-Butene | 6.631 | 7.830 | -1.199 |
CH3CH2CH2CH3 | Butane | 6.834 | 8.020 | -1.186 |
CH2ClCH2OH | 2-Chloroethanol | 5.711 | 6.880 | -1.169 |
CH2Br2 | dibromomethane | 7.516 | 8.680 | -1.164 |
P | Phosphorus atom | 2.476 | 3.630 | -1.154 |
C4H10O | Ethoxy ethane | 7.579 | 8.730 | -1.150 |
S | Sulfur atom | 1.793 | 2.900 | -1.107 |
CH2CO | Ketene | 3.317 | 4.400 | -1.083 |
CH2CHCHO | Acrolein | 5.321 | 6.379 | -1.058 |
CH2CHCH3 | Propene | 4.938 | 5.990 | -1.052 |
C2H2 | Acetylene | 2.435 | 3.487 | -1.052 |
SiH4 | Silane | 3.730 | 4.777 | -1.048 |
C3H6 | Cyclopropane | 4.604 | 5.640 | -1.036 |
BrCN | Cyanogen bromide | 4.790 | 5.824 | -1.034 |
H2S | Hydrogen sulfide | 2.599 | 3.631 | -1.032 |
CH3CH2CHO | Propanal | 5.328 | 6.350 | -1.022 |
C4H8O2 | Ethyl acetate | 7.605 | 8.620 | -1.014 |
C2H4 | Ethylene | 3.186 | 4.188 | -1.002 |
OCS | Carbonyl sulfide | 4.098 | 5.090 | -0.992 |
CH3Cl | Methyl chloride | 3.434 | 4.416 | -0.982 |
CH3Cl | Methyl chloride | 3.436 | 4.416 | -0.980 |
CH3Br | methyl bromide | 4.643 | 5.610 | -0.967 |
H2Se | Hydrogen selenide | 3.815 | 4.770 | -0.955 |
CH3OCH3 | Dimethyl ether | 4.206 | 5.160 | -0.954 |
C2H5Br | Ethyl bromide | 6.335 | 7.280 | -0.945 |
N2H4 | Hydrazine | 2.520 | 3.460 | -0.940 |
CH3COCH3 | Acetone | 5.330 | 6.270 | -0.940 |
CH3CH2OH | Ethanol | 4.175 | 5.112 | -0.937 |
C2H5CN | ethyl cyanide | 5.307 | 6.240 | -0.933 |
HCOOC2H5 | Ethyl formate | 5.959 | 6.880 | -0.921 |
O3 | Ozone | 2.164 | 3.079 | -0.916 |
AsH3 | Arsine | 4.552 | 5.468 | -0.916 |
CF2Cl2 | difluorodichloromethane | 5.473 | 6.370 | -0.897 |
C3H7OH | 1-Propanol | 5.772 | 6.670 | -0.897 |
CH3SH | Methanethiol | 4.320 | 5.186 | -0.866 |
CH3SH | Methanethiol | 4.322 | 5.186 | -0.864 |
CH2CCH2 | allene | 4.846 | 5.690 | -0.844 |
C2H4O | Ethylene oxide | 3.594 | 4.431 | -0.837 |
C2N2 | Cyanogen | 4.187 | 5.015 | -0.827 |
CH3NO2 | Methane, nitro- | 3.994 | 4.800 | -0.806 |
HCl | Hydrogen chloride | 1.719 | 2.515 | -0.796 |
PH3 | Phosphine | 3.442 | 4.237 | -0.794 |
PH3 | Phosphine | 3.444 | 4.237 | -0.793 |
B2H6 | Diborane | 4.329 | 5.115 | -0.787 |
C3H6O3 | 1,3,5-Trioxane | 6.234 | 7.020 | -0.785 |
B2H6 | Diborane | 4.330 | 5.115 | -0.785 |
SO2 | Sulfur dioxide | 3.109 | 3.882 | -0.773 |
CF3Cl | Methane, chlorotrifluoro- | 3.895 | 4.650 | -0.755 |
C3H8 | Propane | 5.192 | 5.921 | -0.729 |
C3H8 | Propane | 5.193 | 5.921 | -0.728 |
CH3NH2 | methyl amine | 3.040 | 3.754 | -0.713 |
SO3 | Sulfur trioxide | 3.598 | 4.297 | -0.699 |
NO2 | Nitrogen dioxide | 2.211 | 2.910 | -0.699 |
NH3 | Ammonia | 1.425 | 2.103 | -0.678 |
CH3OH | Methyl alcohol | 2.545 | 3.210 | -0.665 |
C2H6 | Ethane | 3.578 | 4.226 | -0.648 |
C2H6 | Ethane | 3.578 | 4.226 | -0.648 |
HCOOH | Formic acid | 2.673 | 3.319 | -0.647 |
HCOOH | Formic acid | 2.673 | 3.319 | -0.647 |
H2CO | Formaldehyde | 2.124 | 2.770 | -0.646 |
HCN | Hydrogen cyanide | 1.953 | 2.593 | -0.640 |
HCN | Hydrogen cyanide | 1.954 | 2.593 | -0.640 |
HBr | hydrogen bromide | 2.981 | 3.616 | -0.635 |
CF3Br | Bromotrifluoromethane | 5.016 | 5.650 | -0.635 |
N2O | Nitrous oxide | 2.364 | 2.998 | -0.633 |
N2O | Nitrous oxide | 2.364 | 2.998 | -0.633 |
Br2 | Bromine diatomic | 5.819 | 6.431 | -0.612 |
CH3CN | Acetonitrile | 3.668 | 4.280 | -0.612 |
HCOOH | Formic acid | 2.727 | 3.319 | -0.592 |
CF3CHF2 | pentafluoroethane | 4.075 | 4.623 | -0.548 |
H2O | Water | 0.954 | 1.501 | -0.547 |
CH2F2 | Methane, difluoro- | 2.220 | 2.761 | -0.541 |
CH3CHO | Acetaldehyde | 3.764 | 4.278 | -0.514 |
SF6 | Sulfur Hexafluoride | 3.986 | 4.490 | -0.504 |
NF3 | Nitrogen trifluoride | 2.311 | 2.810 | -0.498 |
CHF3 | Methane, trifluoro- | 2.325 | 2.801 | -0.476 |
CH4 | Methane | 1.974 | 2.448 | -0.474 |
CH4 | Methane | 1.974 | 2.448 | -0.474 |
CH3F | Methyl fluoride | 2.104 | 2.540 | -0.436 |
CH3F | Methyl fluoride | 2.104 | 2.540 | -0.436 |
CO2 | Carbon dioxide | 2.095 | 2.507 | -0.412 |
NO | Nitric oxide | 1.298 | 1.698 | -0.400 |
CO | Carbon monoxide | 1.561 | 1.953 | -0.392 |
GeF4 | Germanium tetrafluoride | 3.659 | 4.050 | -0.390 |
O2 | Oxygen diatomic | 1.207 | 1.562 | -0.355 |
N2 | Nitrogen diatomic | 1.413 | 1.710 | -0.297 |
N2 | Nitrogen diatomic | 1.414 | 1.710 | -0.296 |
PF5 | Phosphorus pentafluoride | 3.417 | 3.650 | -0.233 |
HF | Hydrogen fluoride | 0.577 | 0.800 | -0.224 |
F2 | Fluorine diatomic | 0.979 | 1.160 | -0.181 |
C3F6 | hexafluoropropene | 5.668 | 5.838 | -0.170 |
H2+ | Hydrogen cation | 0.319 | 0.469 | -0.151 |
GeH4 | Germane | 4.638 | 4.770 | -0.132 |
GeH4 | Germane | 4.638 | 4.770 | -0.132 |
N2 | Nitrogen diatomic | 1.836 | 1.710 | 0.126 |
CaO | Calcium monoxide | 11.553 | 2.841 | 8.712 |
K | Potassium atom | 56.452 | 43.400 | 13.052 |