III.G.11. |
Comparison of polarizabilities for B97D3/aug-cc-pVDZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 9.189 | ||
NaLi | lithium sodium | 35.614 | 39.999 | -4.386 |
SiH3Cl | chlorosilane | 6.552 | 9.113 | -2.562 |
N2 | Nitrogen diatomic | 0.091 | 1.710 | -1.619 |
CS2 | Carbon disulfide | 8.190 | 8.749 | -0.559 |
O3 | Ozone | 2.738 | 3.079 | -0.341 |
BCl3 | Borane, trichloro- | 8.380 | 8.700 | -0.320 |
HBr | hydrogen bromide | 3.393 | 3.616 | -0.223 |
BrCN | Cyanogen bromide | 5.602 | 5.824 | -0.221 |
H2Se | Hydrogen selenide | 4.593 | 4.770 | -0.177 |
CH2Cl2 | Methylene chloride | 6.501 | 6.659 | -0.158 |
CH3Br | methyl bromide | 5.465 | 5.610 | -0.145 |
NO2 | Nitrogen dioxide | 2.770 | 2.910 | -0.140 |
C2H4S | Thiirane | 6.796 | 6.910 | -0.114 |
N2O | Nitrous oxide | 2.918 | 2.998 | -0.079 |
N2O | Nitrous oxide | 2.918 | 2.998 | -0.079 |
AsH3 | Arsine | 5.394 | 5.468 | -0.074 |
O2 | Oxygen diatomic | 1.520 | 1.562 | -0.042 |
HCl | Hydrogen chloride | 2.476 | 2.515 | -0.039 |
H2O | Water | 1.463 | 1.501 | -0.038 |
H2+ | Hydrogen cation | 0.439 | 0.469 | -0.031 |
H2CO | Formaldehyde | 2.743 | 2.770 | -0.027 |
OCS | Carbonyl sulfide | 5.072 | 5.090 | -0.019 |
CH2F2 | Methane, difluoro- | 2.751 | 2.761 | -0.009 |
F2 | Fluorine diatomic | 1.152 | 1.160 | -0.008 |
CH2CO | Ketene | 4.393 | 4.400 | -0.007 |
HF | Hydrogen fluoride | 0.794 | 0.800 | -0.006 |
H2S | Hydrogen sulfide | 3.629 | 3.631 | -0.001 |
HCN | Hydrogen cyanide | 2.593 | 2.593 | -0.000 |
HCN | Hydrogen cyanide | 2.593 | 2.593 | 0.000 |
C3H6 | Cyclopropane | 5.643 | 5.640 | 0.003 |
NO | Nitric oxide | 1.706 | 1.698 | 0.008 |
CH3Cl | Methyl chloride | 4.424 | 4.416 | 0.008 |
CH3Cl | Methyl chloride | 4.424 | 4.416 | 0.008 |
C2H4O | Ethylene oxide | 4.442 | 4.431 | 0.011 |
Br2 | Bromine diatomic | 6.460 | 6.431 | 0.028 |
CO | Carbon monoxide | 1.992 | 1.953 | 0.039 |
CH2Br2 | dibromomethane | 8.723 | 8.680 | 0.043 |
C2H2 | Acetylene | 3.552 | 3.487 | 0.065 |
CH3SCH3 | Dimethyl sulfide | 7.620 | 7.550 | 0.070 |
CO2 | Carbon dioxide | 2.578 | 2.507 | 0.071 |
C2H4 | Ethylene | 4.259 | 4.188 | 0.071 |
CHF3 | Methane, trifluoro- | 2.887 | 2.801 | 0.087 |
CH3F | Methyl fluoride | 2.629 | 2.540 | 0.090 |
CH3F | Methyl fluoride | 2.630 | 2.540 | 0.090 |
N2 | Nitrogen diatomic | 1.800 | 1.710 | 0.090 |
N2 | Nitrogen diatomic | 1.801 | 1.710 | 0.091 |
NH3 | Ammonia | 2.201 | 2.103 | 0.098 |
CH3OH | Methyl alcohol | 3.312 | 3.210 | 0.102 |
CH3OH | Methyl alcohol | 3.312 | 3.210 | 0.102 |
NF3 | Nitrogen trifluoride | 2.912 | 2.810 | 0.103 |
CH3CCH | propyne | 5.678 | 5.550 | 0.128 |
CH3CH2OH | Ethanol | 5.242 | 5.112 | 0.130 |
SO2 | Sulfur dioxide | 4.015 | 3.882 | 0.133 |
CH4 | Methane | 2.600 | 2.448 | 0.152 |
B2H6 | Diborane | 5.267 | 5.115 | 0.152 |
B2H6 | Diborane | 5.267 | 5.115 | 0.152 |
N2H4 | Hydrazine | 3.617 | 3.460 | 0.157 |
CH3OCH3 | Dimethyl ether | 5.321 | 5.160 | 0.161 |
CF3Cl | Methane, chlorotrifluoro- | 4.820 | 4.650 | 0.170 |
SiH4 | Silane | 4.949 | 4.777 | 0.171 |
HCOOH | Formic acid | 3.491 | 3.319 | 0.172 |
HCOOH | Formic acid | 3.492 | 3.319 | 0.172 |
N2O4 | Dinitrogen tetroxide | 6.675 | 6.495 | 0.180 |
CH3NO2 | Methane, nitro- | 4.980 | 4.800 | 0.181 |
CH2CHCHO | Acrolein | 6.569 | 6.379 | 0.190 |
NH2CH2CH2CH3 | 1-Propanamine | 7.905 | 7.700 | 0.205 |
CH3CH2SH | ethanethiol | 7.589 | 7.380 | 0.209 |
P | Phosphorus atom | 3.839 | 3.630 | 0.209 |
CF3Br | Bromotrifluoromethane | 5.874 | 5.650 | 0.223 |
C2H6 | Ethane | 4.456 | 4.226 | 0.230 |
C2H6 | Ethane | 4.457 | 4.226 | 0.231 |
CH3CH2CHO | Propanal | 6.590 | 6.350 | 0.240 |
C2H5CN | ethyl cyanide | 6.489 | 6.240 | 0.248 |
CH3CH2SH | ethanethiol | 7.644 | 7.380 | 0.265 |
CH3CH2CH2CH3 | Butane | 8.289 | 8.020 | 0.269 |
HCOOH | Formic acid | 3.590 | 3.319 | 0.270 |
C4H4O | Furan | 7.513 | 7.230 | 0.283 |
CH3NH2 | methyl amine | 4.039 | 3.754 | 0.285 |
CH3CN | Acetonitrile | 4.575 | 4.280 | 0.295 |
CH2CHCH3 | Propene | 6.285 | 5.990 | 0.296 |
C2H5Br | Ethyl bromide | 7.581 | 7.280 | 0.301 |
C2H6O2S | Dimethyl sulfone | 8.719 | 8.401 | 0.318 |
CF3CHF2 | pentafluoroethane | 4.949 | 4.623 | 0.325 |
C4H10O | Methyl propyl ether | 9.191 | 8.860 | 0.331 |
GeF4 | Germanium tetrafluoride | 4.392 | 4.050 | 0.342 |
Si2H6 | disilane | 9.753 | 9.410 | 0.343 |
SO3 | Sulfur trioxide | 4.642 | 4.297 | 0.345 |
CH2CHCHO | Acrolein | 6.730 | 6.379 | 0.351 |
C5H10O | 3-Pentanone | 10.283 | 9.930 | 0.353 |
CH3COCH3 | Acetone | 6.636 | 6.270 | 0.366 |
CF2Cl2 | difluorodichloromethane | 6.756 | 6.370 | 0.386 |
CH3SH | Methanethiol | 5.593 | 5.186 | 0.407 |
CH3SH | Methanethiol | 5.594 | 5.186 | 0.407 |
HCOOC2H5 | Ethyl formate | 7.304 | 6.880 | 0.424 |
C3H7OH | 1-Propanol | 7.095 | 6.670 | 0.425 |
PH3 | Phosphine | 4.674 | 4.237 | 0.437 |
PH3 | Phosphine | 4.674 | 4.237 | 0.437 |
CH2CHCH2CH3 | 1-Butene | 8.274 | 7.830 | 0.444 |
C3H8 | Propane | 6.366 | 5.921 | 0.445 |
C3H8 | Propane | 6.369 | 5.921 | 0.448 |
C4H5N | Pyrrole | 8.421 | 7.940 | 0.481 |
CHCl3 | Chloroform | 8.615 | 8.129 | 0.486 |
CH3CHO | Acetaldehyde | 4.788 | 4.278 | 0.510 |
C4H10O | Ethoxy ethane | 9.272 | 8.730 | 0.542 |
As4 | Arsenic tetramer | 17.836 | 17.293 | 0.543 |
CH3SOCH3 | Dimethyl sulfoxide | 8.562 | 7.969 | 0.592 |
CH2CCH2 | allene | 6.292 | 5.690 | 0.602 |
C4H8O2 | Ethyl acetate | 9.225 | 8.620 | 0.606 |
SF6 | Sulfur Hexafluoride | 5.110 | 4.490 | 0.620 |
C3H6O3 | 1,3,5-Trioxane | 7.659 | 7.020 | 0.639 |
C6H5CHO | benzaldehyde | 13.450 | 12.800 | 0.650 |
PF5 | Phosphorus pentafluoride | 4.300 | 3.650 | 0.651 |
CCl4 | Carbon tetrachloride | 10.664 | 10.002 | 0.661 |
C6H6 | Benzene | 10.630 | 9.959 | 0.670 |
GeH4 | Germane | 5.441 | 4.770 | 0.671 |
GeH4 | Germane | 5.444 | 4.770 | 0.674 |
C3F6 | hexafluoropropene | 6.800 | 5.838 | 0.961 |