III.G.11. |
Comparison of polarizabilities for SVWN/aug-cc-pVTZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 9.130 | ||
NaLi | lithium sodium | 31.352 | 39.999 | -8.648 |
ClF3 | Chlorine trifluoride | 4.264 | 7.483 | -3.220 |
ClF3 | Chlorine trifluoride | 4.846 | 7.483 | -2.637 |
SiH3Cl | chlorosilane | 6.679 | 9.113 | -2.434 |
BeH2 | beryllium dihydride | 3.280 | 4.340 | -1.061 |
CH2CHCHCH2 | 1,3-Butadiene | 8.073 | 8.881 | -0.808 |
CSe2 | Carbon diselenide | 10.683 | 11.269 | -0.586 |
CS2 | Carbon disulfide | 8.214 | 8.749 | -0.535 |
HCCCl | Chloroacetylene | 5.679 | 6.070 | -0.391 |
O3 | Ozone | 2.760 | 3.079 | -0.320 |
BrCN | Cyanogen bromide | 5.640 | 5.824 | -0.184 |
BCl3 | Borane, trichloro- | 8.535 | 8.700 | -0.165 |
C2H4S | Thiirane | 6.793 | 6.910 | -0.117 |
As4 | Arsenic tetramer | 17.186 | 17.293 | -0.107 |
NO2 | Nitrogen dioxide | 2.805 | 2.910 | -0.106 |
NO2 | Nitrogen dioxide | 2.805 | 2.910 | -0.105 |
N2O | Nitrous oxide | 2.916 | 2.998 | -0.082 |
N2O | Nitrous oxide | 2.916 | 2.998 | -0.082 |
CH2Cl2 | Methylene chloride | 6.618 | 6.659 | -0.041 |
CH2CO | Ketene | 4.359 | 4.400 | -0.041 |
C2H6O2S | Dimethyl sulfone | 8.361 | 8.401 | -0.040 |
C3H6 | Cyclopropane | 5.602 | 5.640 | -0.038 |
C3H6 | Cyclopropane | 5.602 | 5.640 | -0.038 |
CH3Br | methyl bromide | 5.590 | 5.610 | -0.020 |
HCN | Hydrogen cyanide | 2.577 | 2.593 | -0.016 |
HCN | Hydrogen cyanide | 2.577 | 2.593 | -0.016 |
O2 | Oxygen diatomic | 1.563 | 1.562 | 0.001 |
O2 | Oxygen diatomic | 1.563 | 1.562 | 0.001 |
Cl2 | Chlorine diatomic | 4.612 | 4.610 | 0.002 |
C2H4O | Ethylene oxide | 4.433 | 4.431 | 0.002 |
H2+ | Hydrogen cation | 0.484 | 0.469 | 0.015 |
OCS | Carbonyl sulfide | 5.106 | 5.090 | 0.016 |
CH3CH2CH2CN | Butanenitrile | 8.423 | 8.400 | 0.023 |
H2CO | Formaldehyde | 2.795 | 2.770 | 0.025 |
AsH3 | Arsine | 5.493 | 5.468 | 0.025 |
H2CO | Formaldehyde | 2.795 | 2.770 | 0.025 |
C2H4 | Ethylene | 4.215 | 4.188 | 0.027 |
C2H4 | Ethylene | 4.215 | 4.188 | 0.028 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.527 | 6.499 | 0.028 |
SO2 | Sulfur dioxide | 3.912 | 3.882 | 0.029 |
SO2 | Sulfur dioxide | 3.913 | 3.882 | 0.030 |
H2Se | Hydrogen selenide | 4.802 | 4.770 | 0.032 |
C2H2 | Acetylene | 3.520 | 3.487 | 0.033 |
C2H2 | Acetylene | 3.520 | 3.487 | 0.033 |
H2O | Water | 1.536 | 1.501 | 0.035 |
H2O | Water | 1.536 | 1.501 | 0.035 |
CH2F2 | Methane, difluoro- | 2.802 | 2.761 | 0.041 |
C2N2 | Cyanogen | 5.065 | 5.015 | 0.051 |
F2 | Fluorine diatomic | 1.216 | 1.160 | 0.056 |
CO | Carbon monoxide | 2.009 | 1.953 | 0.056 |
AsCl3 | Arsenous trichloride | 11.428 | 11.370 | 0.058 |
CH2CHCHO | Acrolein | 6.441 | 6.379 | 0.062 |
HBr | hydrogen bromide | 3.682 | 3.616 | 0.066 |
HF | Hydrogen fluoride | 0.872 | 0.800 | 0.072 |
NF3 | Nitrogen trifluoride | 2.882 | 2.810 | 0.073 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.573 | 6.499 | 0.074 |
N2 | Nitrogen diatomic | 1.797 | 1.710 | 0.086 |
N2 | Nitrogen diatomic | 1.797 | 1.710 | 0.086 |
N2 | Nitrogen diatomic | 1.797 | 1.710 | 0.087 |
CO2 | Carbon dioxide | 2.601 | 2.507 | 0.094 |
CO2 | Carbon dioxide | 2.601 | 2.507 | 0.094 |
CH3SCH3 | Dimethyl sulfide | 7.646 | 7.550 | 0.096 |
PBr3 | Phosphorus tribromide | 14.476 | 14.380 | 0.097 |
BF3 | Borane, trifluoro- | 2.518 | 2.420 | 0.098 |
CH3CCH | propyne | 5.658 | 5.550 | 0.108 |
CH3Cl | Methyl chloride | 4.524 | 4.416 | 0.108 |
CH3Cl | Methyl chloride | 4.524 | 4.416 | 0.109 |
C4H4O | Furan | 7.339 | 7.230 | 0.109 |
H2 | Hydrogen diatomic | 0.897 | 0.787 | 0.110 |
CHF3 | Methane, trifluoro- | 2.929 | 2.801 | 0.128 |
B2H6 | Diborane | 5.248 | 5.115 | 0.133 |
B2H6 | Diborane | 5.249 | 5.115 | 0.133 |
SO3 | Sulfur trioxide | 4.434 | 4.297 | 0.137 |
CH3F | Methyl fluoride | 2.686 | 2.540 | 0.146 |
CH3F | Methyl fluoride | 2.686 | 2.540 | 0.146 |
CH3OH | Methyl alcohol | 3.361 | 3.210 | 0.151 |
CH3OH | Methyl alcohol | 3.362 | 3.210 | 0.152 |
CH3NO2 | Methane, nitro- | 4.954 | 4.800 | 0.154 |
HCl | Hydrogen chloride | 2.671 | 2.515 | 0.156 |
HCl | Hydrogen chloride | 2.671 | 2.515 | 0.157 |
CH2Br2 | dibromomethane | 8.838 | 8.680 | 0.158 |
C5H8O | Cyclopentanone | 9.408 | 9.250 | 0.158 |
Cl2CS | Thiophosgene | 9.745 | 9.573 | 0.172 |
NH3 | Ammonia | 2.275 | 2.103 | 0.173 |
NH3 | Ammonia | 2.275 | 2.103 | 0.173 |
CH3CH2OH | Ethanol | 5.292 | 5.112 | 0.179 |
H2S | Hydrogen sulfide | 3.822 | 3.631 | 0.191 |
H2S | Hydrogen sulfide | 3.822 | 3.631 | 0.192 |
CH4 | Methane | 2.644 | 2.448 | 0.196 |
CH4 | Methane | 2.644 | 2.448 | 0.196 |
HCOOH | Formic acid | 3.524 | 3.319 | 0.204 |
HCOOH | Formic acid | 3.524 | 3.319 | 0.204 |
C2H5CN | ethyl cyanide | 6.449 | 6.240 | 0.208 |
CHCCH2CH3 | 1-Butyne | 7.619 | 7.410 | 0.209 |
N2H4 | Hydrazine | 3.672 | 3.460 | 0.212 |
CH3OCH3 | Dimethyl ether | 5.373 | 5.160 | 0.213 |
SeF6 | Selenium hexafluoride | 5.534 | 5.320 | 0.214 |
CH3CH2COOH | Propanoic Acid | 7.175 | 6.960 | 0.215 |
CF3Cl | Methane, chlorotrifluoro- | 4.867 | 4.650 | 0.217 |
F2SO | Thionyl Fluoride | 4.157 | 3.927 | 0.230 |
C2H6 | Ethane | 4.462 | 4.226 | 0.236 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 8.644 | 8.401 | 0.243 |
NH2CH2CH2CH3 | 1-Propanamine | 7.947 | 7.700 | 0.247 |
CH2CHCH3 | Propene | 6.240 | 5.990 | 0.250 |
CH2CHCHO | Acrolein | 6.630 | 6.379 | 0.250 |
CH2CHCH3 | Propene | 6.241 | 5.990 | 0.252 |
GeF4 | Germanium tetrafluoride | 4.302 | 4.050 | 0.252 |
CH3CH2CHO | Propanal | 6.606 | 6.350 | 0.256 |
Br2 | Bromine diatomic | 6.693 | 6.431 | 0.262 |
C2H6 | Ethane | 4.488 | 4.226 | 0.262 |
C2H6 | Ethane | 4.488 | 4.226 | 0.262 |
C2H6 | Ethane | 4.488 | 4.226 | 0.262 |
CH3CH2SH | ethanethiol | 7.646 | 7.380 | 0.267 |
CF3Br | Bromotrifluoromethane | 5.925 | 5.650 | 0.275 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 8.329 | 8.049 | 0.280 |
C4H5N | Pyrrole | 8.223 | 7.940 | 0.283 |
CH3CN | Acetonitrile | 4.564 | 4.280 | 0.285 |
CF3CHF2 | pentafluoroethane | 4.924 | 4.623 | 0.301 |
CH3CH2SH | ethanethiol | 7.681 | 7.380 | 0.301 |
CH3CH2CH2CH3 | Butane | 8.325 | 8.020 | 0.305 |
HCOOH | Formic acid | 3.631 | 3.319 | 0.312 |
SF6 | Sulfur Hexafluoride | 4.803 | 4.490 | 0.313 |
SiH4 | Silane | 5.091 | 4.777 | 0.314 |
SiH4 | Silane | 5.092 | 4.777 | 0.314 |
C6H5CHO | benzaldehyde | 13.122 | 12.800 | 0.322 |
C5H10O | 3-Pentanone | 10.259 | 9.930 | 0.329 |
CHONH2 | formamide | 4.411 | 4.080 | 0.331 |
CHONH2 | formamide | 4.412 | 4.080 | 0.333 |
CH3NH2 | methyl amine | 4.095 | 3.754 | 0.342 |
CH3NH2 | methyl amine | 4.095 | 3.754 | 0.342 |
CH3COCH3 | Acetone | 6.617 | 6.270 | 0.347 |
C2H5Br | Ethyl bromide | 7.629 | 7.280 | 0.349 |
CH2ClCH2OH | 2-Chloroethanol | 7.229 | 6.880 | 0.349 |
C3H4N2 | 1H-Imidazole | 7.447 | 7.090 | 0.357 |
C4H10O | Methyl propyl ether | 9.227 | 8.860 | 0.367 |
CH2CHCH2CH3 | 1-Butene | 8.209 | 7.830 | 0.379 |
HCOOC2H5 | Ethyl formate | 7.274 | 6.880 | 0.394 |
CH3SOCH3 | Dimethyl sulfoxide | 8.366 | 7.969 | 0.396 |
C6H6 | Benzene | 10.356 | 9.959 | 0.396 |
P | Phosphorus atom | 4.063 | 3.630 | 0.433 |
CF2Cl2 | difluorodichloromethane | 6.814 | 6.370 | 0.443 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 8.444 | 8.000 | 0.443 |
C3H7OH | 1-Propanol | 7.135 | 6.670 | 0.465 |
Si2H6 | disilane | 9.888 | 9.410 | 0.478 |
C3H8 | Propane | 6.402 | 5.921 | 0.481 |
C3H8 | Propane | 6.403 | 5.921 | 0.481 |
CH3SH | Methanethiol | 5.676 | 5.186 | 0.489 |
CH3SH | Methanethiol | 5.676 | 5.186 | 0.489 |
PF5 | Phosphorus pentafluoride | 4.147 | 3.650 | 0.498 |
CH2CCH2 | allene | 6.191 | 5.690 | 0.501 |
C6H12 | hex-1-ene | 12.162 | 11.650 | 0.512 |
C4H10O | 1-Butanol | 9.093 | 8.570 | 0.523 |
CH3CHO | Acetaldehyde | 4.812 | 4.278 | 0.534 |
PH3 | Phosphine | 4.781 | 4.237 | 0.544 |
PH3 | Phosphine | 4.781 | 4.237 | 0.544 |
C4H8O2 | Ethyl acetate | 9.166 | 8.620 | 0.546 |
C4H10O | Ethoxy ethane | 9.304 | 8.730 | 0.575 |
CHCl3 | Chloroform | 8.707 | 8.129 | 0.578 |
C3H6O3 | 1,3,5-Trioxane | 7.618 | 7.020 | 0.599 |
C10H8 | naphthalene | 18.021 | 17.400 | 0.621 |
BBr3 | Boron tribromide | 11.989 | 11.351 | 0.638 |
CCl4 | Carbon tetrachloride | 10.694 | 10.002 | 0.692 |
GeH4 | Germane | 5.518 | 4.770 | 0.747 |
GeH4 | Germane | 5.518 | 4.770 | 0.748 |
C4H2 | Diacetylene | 7.579 | 6.811 | 0.769 |
C3F6 | hexafluoropropene | 6.706 | 5.838 | 0.867 |
C10H22 | Decane | 20.154 | 19.100 | 1.055 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 19.055 | 17.886 | 1.169 |
C6H4Cl2 | 1,3-dichlorobenzene | 15.093 | 13.729 | 1.364 |
N2 | Nitrogen diatomic | 3.177 | 1.710 | 1.467 |
C10H8 | Azulene | 19.512 | 15.520 | 3.992 |