III.G.11. |
Comparison of polarizabilities for HF/aug-cc-pVQZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
NaLi | lithium sodium | 36.481 | 39.999 | -3.518 |
NaLi | lithium sodium | 36.481 | 39.999 | -3.518 |
SiH3Cl | chlorosilane | 5.865 | 9.113 | -3.249 |
SiH3Cl | chlorosilane | 5.867 | 9.113 | -3.246 |
CH2ClCH2CH3 | Propane, 1-chloro- | 7.508 | 10.000 | -2.492 |
CH2ClCH2CH3 | Propane, 1-chloro- | 7.606 | 10.000 | -2.394 |
BeH2 | beryllium dihydride | 2.827 | 4.340 | -1.513 |
BeH2 | beryllium dihydride | 2.827 | 4.340 | -1.513 |
N2O4 | Dinitrogen tetroxide | 5.186 | 6.495 | -1.309 |
BCl3 | Borane, trichloro- | 7.658 | 8.700 | -1.042 |
PBr3 | Phosphorus tribromide | 13.351 | 14.380 | -1.029 |
C3H7NO | dimethylformamide | 6.940 | 7.809 | -0.869 |
C3H7NO | dimethylformamide | 6.940 | 7.809 | -0.869 |
C6H5CHO | benzaldehyde | 11.979 | 12.800 | -0.822 |
Si2H6 | disilane | 8.589 | 9.410 | -0.820 |
Si2H6 | disilane | 8.589 | 9.410 | -0.820 |
CH3SOCH3 | Dimethyl sulfoxide | 7.177 | 7.969 | -0.793 |
GeF4 | Germanium tetrafluoride | 3.260 | 4.050 | -0.790 |
GeF4 | Germanium tetrafluoride | 3.260 | 4.050 | -0.790 |
C4H8O2 | Ethyl acetate | 7.869 | 8.620 | -0.750 |
SF6 | Sulfur Hexafluoride | 3.766 | 4.490 | -0.724 |
CH3CH2CH2CH3 | Butane | 7.300 | 8.020 | -0.720 |
SO3 | Sulfur trioxide | 3.607 | 4.297 | -0.690 |
CH3CH2CH2CH3 | Butane | 7.364 | 8.020 | -0.656 |
BrCN | Cyanogen bromide | 5.170 | 5.824 | -0.654 |
CH3CH2CHO | Propanal | 5.709 | 6.350 | -0.641 |
C3H6O3 | 1,3,5-Trioxane | 6.392 | 7.020 | -0.627 |
CH3OCH3 | Dimethyl ether | 4.558 | 5.160 | -0.601 |
CH3SCH3 | Dimethyl sulfide | 6.954 | 7.550 | -0.596 |
CS2 | Carbon disulfide | 8.154 | 8.749 | -0.595 |
CH2Cl2 | Methylene chloride | 6.078 | 6.659 | -0.581 |
CH3CH2OH | Ethanol | 4.536 | 5.112 | -0.576 |
CH3COCH3 | Acetone | 5.711 | 6.270 | -0.558 |
C2H4S | Thiirane | 6.353 | 6.910 | -0.557 |
C3H6 | Cyclopropane | 5.087 | 5.640 | -0.553 |
Cl2CS | Thiophosgene | 9.025 | 9.573 | -0.548 |
C2H4O | Ethylene oxide | 3.894 | 4.431 | -0.537 |
CH2CHCHO | Acrolein | 5.849 | 6.379 | -0.530 |
SO2 | Sulfur dioxide | 3.364 | 3.882 | -0.519 |
C3H7OH | 1-Propanol | 6.180 | 6.670 | -0.490 |
C2H5CN | ethyl cyanide | 5.768 | 6.240 | -0.472 |
C2N2 | Cyanogen | 4.544 | 5.015 | -0.471 |
CHONH2 | formamide | 3.615 | 4.080 | -0.465 |
CHONH2 | formamide | 3.615 | 4.080 | -0.465 |
CH3CH2SH | ethanethiol | 6.917 | 7.380 | -0.463 |
NF3 | Nitrogen trifluoride | 2.347 | 2.810 | -0.462 |
CH3CH2SH | ethanethiol | 6.918 | 7.380 | -0.461 |
CH2Br2 | dibromomethane | 8.230 | 8.680 | -0.450 |
CF3Cl | Methane, chlorotrifluoro- | 4.212 | 4.650 | -0.438 |
CF3Br | Bromotrifluoromethane | 5.213 | 5.650 | -0.437 |
CF3Br | Bromotrifluoromethane | 5.213 | 5.650 | -0.437 |
CH2F2 | Methane, difluoro- | 2.326 | 2.761 | -0.434 |
CH3NO2 | Methane, nitro- | 4.367 | 4.800 | -0.433 |
BF3 | Borane, trifluoro- | 1.993 | 2.420 | -0.427 |
N2H4 | Hydrazine | 3.038 | 3.460 | -0.422 |
N2H4 | Hydrazine | 3.038 | 3.460 | -0.422 |
CHF3 | Methane, trifluoro- | 2.382 | 2.801 | -0.419 |
HCOOH | Formic acid | 2.901 | 3.319 | -0.418 |
HCOOH | Formic acid | 2.901 | 3.319 | -0.418 |
CH3CCH | propyne | 5.135 | 5.550 | -0.415 |
PF5 | Phosphorus pentafluoride | 3.239 | 3.650 | -0.411 |
SiH4 | Silane | 4.366 | 4.777 | -0.411 |
SiH4 | Silane | 4.366 | 4.777 | -0.411 |
SiH4 | Silane | 4.369 | 4.777 | -0.409 |
N2O | Nitrous oxide | 2.619 | 2.998 | -0.379 |
N2O | Nitrous oxide | 2.619 | 2.998 | -0.379 |
CH2CO | Ketene | 4.025 | 4.400 | -0.374 |
NO2 | Nitrogen dioxide | 2.537 | 2.910 | -0.374 |
NO2 | Nitrogen dioxide | 2.537 | 2.910 | -0.374 |
HCOOH | Formic acid | 2.948 | 3.319 | -0.371 |
B2H6 | Diborane | 4.746 | 5.115 | -0.369 |
B2H6 | Diborane | 4.752 | 5.115 | -0.363 |
B2H6 | Diborane | 4.752 | 5.115 | -0.363 |
H2CO | Formaldehyde | 2.415 | 2.770 | -0.354 |
H2CO | Formaldehyde | 2.415 | 2.770 | -0.354 |
H2CO | Formaldehyde | 2.415 | 2.770 | -0.354 |
CH3OH | Methyl alcohol | 2.857 | 3.210 | -0.352 |
CH3OH | Methyl alcohol | 2.857 | 3.210 | -0.352 |
O3 | Ozone | 2.727 | 3.079 | -0.352 |
CH3OH | Methyl alcohol | 2.857 | 3.210 | -0.352 |
CH3OH | Methyl alcohol | 2.858 | 3.210 | -0.352 |
CH2CHCHO | Acrolein | 6.031 | 6.379 | -0.348 |
CH3Br | methyl bromide | 5.264 | 5.610 | -0.346 |
CH3Br | methyl bromide | 5.264 | 5.610 | -0.346 |
CH2CHCH2CH3 | 1-Butene | 7.489 | 7.830 | -0.341 |
AsH3 | Arsine | 5.150 | 5.468 | -0.318 |
CF2Cl2 | difluorodichloromethane | 6.067 | 6.370 | -0.304 |
H2Se | Hydrogen selenide | 4.479 | 4.770 | -0.291 |
H2Se | Hydrogen selenide | 4.479 | 4.770 | -0.291 |
C2H5Br | Ethyl bromide | 7.002 | 7.280 | -0.279 |
H2O | Water | 1.229 | 1.501 | -0.272 |
H2O | Water | 1.229 | 1.501 | -0.272 |
CH3NH2 | methyl amine | 3.505 | 3.754 | -0.248 |
CH3NH2 | methyl amine | 3.505 | 3.754 | -0.248 |
CH3NH2 | methyl amine | 3.505 | 3.754 | -0.248 |
C3H8 | Propane | 5.675 | 5.921 | -0.246 |
C3H8 | Propane | 5.675 | 5.921 | -0.246 |
CO2 | Carbon dioxide | 2.268 | 2.507 | -0.239 |
CO2 | Carbon dioxide | 2.268 | 2.507 | -0.239 |
C2H6 | Ethane | 3.992 | 4.226 | -0.234 |
CH3F | Methyl fluoride | 2.306 | 2.540 | -0.234 |
CH3F | Methyl fluoride | 2.306 | 2.540 | -0.234 |
CH3F | Methyl fluoride | 2.306 | 2.540 | -0.234 |
CCl4 | Carbon tetrachloride | 9.770 | 10.002 | -0.233 |
CH2CHCH3 | Propene | 5.758 | 5.990 | -0.232 |
NH3 | Ammonia | 1.879 | 2.103 | -0.224 |
NH3 | Ammonia | 1.879 | 2.103 | -0.224 |
NH3 | Ammonia | 1.879 | 2.103 | -0.224 |
CH3Cl | Methyl chloride | 4.192 | 4.416 | -0.224 |
CH3Cl | Methyl chloride | 4.192 | 4.416 | -0.223 |
CH3Cl | Methyl chloride | 4.192 | 4.416 | -0.223 |
C2H6 | Ethane | 4.004 | 4.226 | -0.223 |
C2H6 | Ethane | 4.004 | 4.226 | -0.223 |
C2H6 | Ethane | 4.004 | 4.226 | -0.222 |
OCS | Carbonyl sulfide | 4.869 | 5.090 | -0.221 |
HCN | Hydrogen cyanide | 2.389 | 2.593 | -0.204 |
HCN | Hydrogen cyanide | 2.389 | 2.593 | -0.204 |
HCN | Hydrogen cyanide | 2.389 | 2.593 | -0.204 |
Cl2 | Chlorine diatomic | 4.416 | 4.610 | -0.194 |
Cl2 | Chlorine diatomic | 4.416 | 4.610 | -0.194 |
CH3CN | Acetonitrile | 4.086 | 4.280 | -0.194 |
HBr | hydrogen bromide | 3.428 | 3.616 | -0.188 |
HBr | hydrogen bromide | 3.428 | 3.616 | -0.188 |
CHCl3 | Chloroform | 7.943 | 8.129 | -0.187 |
CH3CHO | Acetaldehyde | 4.098 | 4.278 | -0.180 |
CO | Carbon monoxide | 1.791 | 1.953 | -0.162 |
CO | Carbon monoxide | 1.791 | 1.953 | -0.162 |
C2H4 | Ethylene | 4.048 | 4.188 | -0.140 |
C2H4 | Ethylene | 4.048 | 4.188 | -0.140 |
C2H4 | Ethylene | 4.048 | 4.188 | -0.139 |
O2 | Oxygen diatomic | 1.426 | 1.562 | -0.136 |
NO | Nitric oxide | 1.567 | 1.698 | -0.131 |
NO | Nitric oxide | 1.567 | 1.698 | -0.131 |
NO | Nitric oxide | 1.567 | 1.698 | -0.131 |
C2H2 | Acetylene | 3.358 | 3.487 | -0.129 |
C2H2 | Acetylene | 3.358 | 3.487 | -0.128 |
H2S | Hydrogen sulfide | 3.512 | 3.631 | -0.119 |
H2S | Hydrogen sulfide | 3.512 | 3.631 | -0.119 |
H2S | Hydrogen sulfide | 3.512 | 3.631 | -0.119 |
CH4 | Methane | 2.345 | 2.448 | -0.103 |
CH4 | Methane | 2.345 | 2.448 | -0.103 |
CH4 | Methane | 2.348 | 2.448 | -0.100 |
HF | Hydrogen fluoride | 0.707 | 0.800 | -0.093 |
HF | Hydrogen fluoride | 0.707 | 0.800 | -0.093 |
C6H6 | Benzene | 9.884 | 9.959 | -0.076 |
N2 | Nitrogen diatomic | 1.650 | 1.710 | -0.060 |
N2 | Nitrogen diatomic | 1.650 | 1.710 | -0.060 |
N2 | Nitrogen diatomic | 1.650 | 1.710 | -0.060 |
N2 | Nitrogen diatomic | 1.650 | 1.710 | -0.060 |
HCl | Hydrogen chloride | 2.467 | 2.515 | -0.047 |
HCl | Hydrogen chloride | 2.467 | 2.515 | -0.047 |
HCl | Hydrogen chloride | 2.467 | 2.515 | -0.047 |
H2+ | Hydrogen cation | 0.423 | 0.469 | -0.046 |
HD | Deuterium hydride | 0.765 | 0.791 | -0.026 |
F2 | Fluorine diatomic | 1.134 | 1.160 | -0.026 |
F2 | Fluorine diatomic | 1.134 | 1.160 | -0.026 |
O2 | Oxygen diatomic | 1.538 | 1.562 | -0.024 |
O2 | Oxygen diatomic | 1.538 | 1.562 | -0.024 |
O2 | Oxygen diatomic | 1.538 | 1.562 | -0.024 |
H2 | Hydrogen diatomic | 0.765 | 0.787 | -0.023 |
H2 | Hydrogen diatomic | 0.765 | 0.787 | -0.023 |
D2 | Deuterium diatomic | 0.765 | 0.783 | -0.019 |
N2 | Nitrogen diatomic | 1.703 | 1.710 | -0.007 |
H | Hydrogen atom | 0.666 | 0.667 | -0.001 |
H | Hydrogen atom | 0.666 | 0.667 | -0.001 |
CH3SH | Methanethiol | 5.217 | 5.186 | 0.031 |
CH3SH | Methanethiol | 5.218 | 5.186 | 0.031 |
CH3SH | Methanethiol | 5.218 | 5.186 | 0.031 |
Br2 | Bromine diatomic | 6.499 | 6.431 | 0.068 |
Br2 | Bromine diatomic | 6.499 | 6.431 | 0.068 |
CO | Carbon monoxide | 2.082 | 1.953 | 0.129 |
P | Phosphorus atom | 3.769 | 3.630 | 0.139 |
PH3 | Phosphine | 4.377 | 4.237 | 0.140 |
PH3 | Phosphine | 4.377 | 4.237 | 0.140 |
PH3 | Phosphine | 4.377 | 4.237 | 0.141 |
GeH4 | Germane | 4.933 | 4.770 | 0.163 |
GeH4 | Germane | 4.933 | 4.770 | 0.163 |
As4 | Arsenic tetramer | 17.463 | 17.293 | 0.170 |
B3N3H6 | borazine | 8.259 | 8.000 | 0.258 |
CH2CCH2 | allene | 5.959 | 5.690 | 0.269 |
Li | Lithium atom | 25.165 | 24.330 | 0.835 |
Li | Lithium atom | 25.165 | 24.330 | 0.835 |
MgO | magnesium oxide | 9.682 | 1.750 | 7.932 |