III.G.11. |
Comparison of polarizabilities for B2PLYP=FULL/6-31G
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 6.932 | ||
NaLi | lithium sodium | 31.686 | 39.999 | -8.314 |
N2 | Nitrogen diatomic | -5.266 | 1.710 | -6.977 |
SiH3Cl | chlorosilane | 4.508 | 9.113 | -4.606 |
C24H12 | Coronene | 38.332 | 42.499 | -4.167 |
ClF3 | Chlorine trifluoride | 3.610 | 7.483 | -3.873 |
CSe2 | Carbon diselenide | 7.450 | 11.269 | -3.820 |
CH2Br2 | dibromomethane | 4.934 | 8.680 | -3.746 |
(CH3)3CC(CH3)3 | tetramethylbutane | 12.255 | 15.610 | -3.354 |
C10H8 | naphthalene | 14.210 | 17.400 | -3.189 |
C10H22 | Decane | 15.913 | 19.100 | -3.186 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.778 | 17.886 | -3.108 |
BCl3 | Borane, trichloro- | 5.619 | 8.700 | -3.081 |
C9H20 | Nonane | 14.312 | 17.370 | -3.058 |
Br2 | Bromine diatomic | 3.378 | 6.431 | -3.053 |
CCl4 | Carbon tetrachloride | 7.217 | 10.002 | -2.785 |
HCCCl | Chloroacetylene | 3.339 | 6.070 | -2.730 |
C6H4Cl2 | 1,3-dichlorobenzene | 11.044 | 13.729 | -2.685 |
C6H5CHO | benzaldehyde | 10.146 | 12.800 | -2.655 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.791 | 8.401 | -2.610 |
CS2 | Carbon disulfide | 6.223 | 8.749 | -2.526 |
CH2Cl2 | Methylene chloride | 4.138 | 6.659 | -2.521 |
BrCN | Cyanogen bromide | 3.305 | 5.824 | -2.519 |
AsCl3 | Arsenous trichloride | 8.857 | 11.370 | -2.513 |
CHCl3 | Chloroform | 5.620 | 8.129 | -2.510 |
CH3Br | methyl bromide | 3.165 | 5.610 | -2.445 |
HBr | hydrogen bromide | 1.215 | 3.616 | -2.401 |
C2H5Br | Ethyl bromide | 4.882 | 7.280 | -2.399 |
H2Se | Hydrogen selenide | 2.399 | 4.770 | -2.371 |
C6H12 | hex-1-ene | 9.301 | 11.650 | -2.349 |
CF3Br | Bromotrifluoromethane | 3.333 | 5.650 | -2.317 |
C6H6 | Benzene | 7.852 | 9.959 | -2.108 |
C4H5N | Pyrrole | 5.836 | 7.940 | -2.104 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.468 | 6.499 | -2.031 |
C5H10O | 3-Pentanone | 7.904 | 9.930 | -2.026 |
CF2Cl2 | difluorodichloromethane | 4.351 | 6.370 | -2.019 |
CHCCH2CH3 | 1-Butyne | 5.391 | 7.410 | -2.019 |
Cl2 | Chlorine diatomic | 2.615 | 4.610 | -1.995 |
CH3CH2CH2CN | Butanenitrile | 6.442 | 8.400 | -1.958 |
Si2H6 | disilane | 7.452 | 9.410 | -1.957 |
CH3SCH3 | Dimethyl sulfide | 5.613 | 7.550 | -1.937 |
C4H4O | Furan | 5.305 | 7.230 | -1.925 |
CH2ClCH2OH | 2-Chloroethanol | 4.955 | 6.880 | -1.925 |
NH2CH2CH2CH3 | 1-Propanamine | 5.781 | 7.700 | -1.918 |
C4H2 | Diacetylene | 4.909 | 6.811 | -1.902 |
CH3CH2SH | ethanethiol | 5.506 | 7.380 | -1.874 |
P | Phosphorus atom | 1.759 | 3.630 | -1.871 |
AsH3 | Arsine | 3.605 | 5.468 | -1.863 |
CH3CH2SH | ethanethiol | 5.522 | 7.380 | -1.858 |
C4H10O | Methyl propyl ether | 7.019 | 8.860 | -1.841 |
C5H8O | Cyclopentanone | 7.413 | 9.250 | -1.837 |
C2H4S | Thiirane | 5.076 | 6.910 | -1.834 |
CH3CCH | propyne | 3.772 | 5.550 | -1.778 |
C3H4N2 | 1H-Imidazole | 5.319 | 7.090 | -1.771 |
CH2CHCH2CH3 | 1-Butene | 6.117 | 7.830 | -1.713 |
CH2CHCHO | Acrolein | 4.668 | 6.379 | -1.711 |
C4H10O | 1-Butanol | 6.886 | 8.570 | -1.684 |
CF3Cl | Methane, chlorotrifluoro- | 2.971 | 4.650 | -1.679 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.399 | 8.049 | -1.651 |
C4H10O | Ethoxy ethane | 7.082 | 8.730 | -1.648 |
CH3CH2COOH | Propanoic Acid | 5.331 | 6.960 | -1.629 |
CH3CH2CH2CH3 | Butane | 6.416 | 8.020 | -1.604 |
CH3Cl | Methyl chloride | 2.833 | 4.416 | -1.583 |
CH3Cl | Methyl chloride | 2.834 | 4.416 | -1.582 |
C4H8O2 | Ethyl acetate | 7.056 | 8.620 | -1.564 |
CH2CHCHO | Acrolein | 4.829 | 6.379 | -1.550 |
H2S | Hydrogen sulfide | 2.088 | 3.631 | -1.543 |
H2S | Hydrogen sulfide | 2.088 | 3.631 | -1.543 |
HCl | Hydrogen chloride | 1.016 | 2.515 | -1.498 |
CH2CHCH3 | Propene | 4.514 | 5.990 | -1.475 |
C2H2 | Acetylene | 2.016 | 3.487 | -1.471 |
CH3CH2CHO | Propanal | 4.895 | 6.350 | -1.455 |
N2H4 | Hydrazine | 2.008 | 3.460 | -1.452 |
OCS | Carbonyl sulfide | 3.661 | 5.090 | -1.430 |
CF3CHF2 | pentafluoroethane | 3.204 | 4.623 | -1.420 |
SiH4 | Silane | 3.367 | 4.777 | -1.411 |
SiH4 | Silane | 3.367 | 4.777 | -1.411 |
CH2CO | Ketene | 3.004 | 4.400 | -1.395 |
C2H5CN | ethyl cyanide | 4.855 | 6.240 | -1.385 |
CH3SOCH3 | Dimethyl sulfoxide | 6.596 | 7.969 | -1.374 |
CH3COCH3 | Acetone | 4.906 | 6.270 | -1.364 |
HCOOC2H5 | Ethyl formate | 5.519 | 6.880 | -1.361 |
C3H7OH | 1-Propanol | 5.316 | 6.670 | -1.354 |
C2H4 | Ethylene | 2.853 | 4.188 | -1.335 |
C3H6 | Cyclopropane | 4.306 | 5.640 | -1.334 |
CH3SH | Methanethiol | 3.869 | 5.186 | -1.317 |
CH3SH | Methanethiol | 3.869 | 5.186 | -1.317 |
C2N2 | Cyanogen | 3.703 | 5.015 | -1.312 |
CH3CH2OH | Ethanol | 3.805 | 5.112 | -1.308 |
CH2CCH2 | allene | 4.385 | 5.690 | -1.305 |
C3H6O3 | 1,3,5-Trioxane | 5.719 | 7.020 | -1.300 |
CH3OCH3 | Dimethyl ether | 3.860 | 5.160 | -1.300 |
As4 | Arsenic tetramer | 15.999 | 17.293 | -1.294 |
GeF4 | Germanium tetrafluoride | 2.765 | 4.050 | -1.285 |
O3 | Ozone | 1.801 | 3.079 | -1.278 |
N2O4 | Dinitrogen tetroxide | 5.274 | 6.495 | -1.221 |
C3F6 | hexafluoropropene | 4.643 | 5.838 | -1.195 |
CH3NO2 | Methane, nitro- | 3.632 | 4.800 | -1.167 |
PH3 | Phosphine | 3.090 | 4.237 | -1.147 |
PH3 | Phosphine | 3.091 | 4.237 | -1.146 |
GeH4 | Germane | 3.627 | 4.770 | -1.144 |
GeH4 | Germane | 3.629 | 4.770 | -1.141 |
NH3 | Ammonia | 1.002 | 2.103 | -1.101 |
NH3 | Ammonia | 1.002 | 2.103 | -1.101 |
SeF6 | Selenium hexafluoride | 4.226 | 5.320 | -1.094 |
CH3NH2 | methyl amine | 2.669 | 3.754 | -1.085 |
CH3NH2 | methyl amine | 2.669 | 3.754 | -1.085 |
NO2 | Nitrogen dioxide | 1.829 | 2.910 | -1.081 |
NO2 | Nitrogen dioxide | 1.833 | 2.910 | -1.077 |
C2H4O | Ethylene oxide | 3.358 | 4.431 | -1.072 |
C2H6O2S | Dimethyl sulfone | 7.329 | 8.401 | -1.071 |
C3H8 | Propane | 4.870 | 5.921 | -1.051 |
C3H8 | Propane | 4.871 | 5.921 | -1.051 |
CHF3 | Methane, trifluoro- | 1.762 | 2.801 | -1.039 |
B2H6 | Diborane | 4.090 | 5.115 | -1.026 |
B2H6 | Diborane | 4.090 | 5.115 | -1.026 |
CH2F2 | Methane, difluoro- | 1.757 | 2.761 | -1.004 |
CH3CN | Acetonitrile | 3.292 | 4.280 | -0.987 |
HCOOH | Formic acid | 2.346 | 3.319 | -0.974 |
HCOOH | Formic acid | 2.346 | 3.319 | -0.973 |
CH3OH | Methyl alcohol | 2.238 | 3.210 | -0.972 |
CH3OH | Methyl alcohol | 2.238 | 3.210 | -0.972 |
H2CO | Formaldehyde | 1.848 | 2.770 | -0.921 |
H2CO | Formaldehyde | 1.850 | 2.770 | -0.920 |
HCN | Hydrogen cyanide | 1.675 | 2.593 | -0.918 |
HCN | Hydrogen cyanide | 1.676 | 2.593 | -0.918 |
HCOOH | Formic acid | 2.404 | 3.319 | -0.915 |
C2H6 | Ethane | 3.336 | 4.226 | -0.890 |
C2H6 | Ethane | 3.336 | 4.226 | -0.890 |
NF3 | Nitrogen trifluoride | 1.936 | 2.810 | -0.874 |
N2O | Nitrous oxide | 2.126 | 2.998 | -0.872 |
N2O | Nitrous oxide | 2.127 | 2.998 | -0.871 |
CH3CHO | Acetaldehyde | 3.420 | 4.278 | -0.858 |
H2O | Water | 0.660 | 1.501 | -0.841 |
H2O | Water | 0.661 | 1.501 | -0.840 |
CH3F | Methyl fluoride | 1.771 | 2.540 | -0.769 |
CH3F | Methyl fluoride | 1.772 | 2.540 | -0.767 |
SO2 | Sulfur dioxide | 3.165 | 3.882 | -0.718 |
CH4 | Methane | 1.789 | 2.448 | -0.659 |
CH4 | Methane | 1.790 | 2.448 | -0.658 |
O2 | Oxygen diatomic | 0.904 | 1.562 | -0.658 |
O2 | Oxygen diatomic | 0.904 | 1.562 | -0.658 |
CO2 | Carbon dioxide | 1.859 | 2.507 | -0.649 |
NO | Nitric oxide | 1.052 | 1.698 | -0.646 |
F2 | Fluorine diatomic | 0.597 | 1.160 | -0.563 |
CO | Carbon monoxide | 1.398 | 1.953 | -0.555 |
HF | Hydrogen fluoride | 0.286 | 0.800 | -0.514 |
HF | Hydrogen fluoride | 0.286 | 0.800 | -0.514 |
N2 | Nitrogen diatomic | 1.204 | 1.710 | -0.506 |
N2 | Nitrogen diatomic | 1.204 | 1.710 | -0.506 |
PF5 | Phosphorus pentafluoride | 3.210 | 3.650 | -0.440 |
Ne | Neon atom | 0.035 | 0.381 | -0.346 |
SF6 | Sulfur Hexafluoride | 4.396 | 4.490 | -0.094 |
SO3 | Sulfur trioxide | 4.443 | 4.297 | 0.145 |
C10H8 | Azulene | 15.841 | 15.520 | 0.321 |
K | Potassium atom | 46.325 | 43.400 | 2.925 |
CaO | Calcium monoxide | 10.210 | 2.841 | 7.369 |