III.G.11. |
Comparison of polarizabilities for B3LYP/aug-cc-pVQZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
NaLi | lithium sodium | 31.843 | 39.999 | -8.156 |
NaLi | lithium sodium | 31.843 | 39.999 | -8.156 |
SiH3Cl | chlorosilane | 6.386 | 9.113 | -2.728 |
SiH3Cl | chlorosilane | 6.387 | 9.113 | -2.727 |
CH2ClCH2CH3 | Propane, 1-chloro- | 8.115 | 10.000 | -1.885 |
CH2ClCH2CH3 | Propane, 1-chloro- | 8.230 | 10.000 | -1.770 |
BeH2 | beryllium dihydride | 3.042 | 4.340 | -1.299 |
BeH2 | beryllium dihydride | 3.042 | 4.340 | -1.299 |
CS2 | Carbon disulfide | 8.293 | 8.749 | -0.456 |
BCl3 | Borane, trichloro- | 8.407 | 8.700 | -0.293 |
O3 | Ozone | 2.789 | 3.079 | -0.291 |
BrCN | Cyanogen bromide | 5.572 | 5.824 | -0.252 |
N2O4 | Dinitrogen tetroxide | 6.286 | 6.495 | -0.209 |
C3H6 | Cyclopropane | 5.444 | 5.640 | -0.196 |
C2H4S | Thiirane | 6.735 | 6.910 | -0.175 |
C2H4O | Ethylene oxide | 4.288 | 4.431 | -0.143 |
CH3CH2CH2CH3 | Butane | 7.884 | 8.020 | -0.136 |
NO2 | Nitrogen dioxide | 2.790 | 2.910 | -0.121 |
B2H6 | Diborane | 4.995 | 5.115 | -0.120 |
NO2 | Nitrogen dioxide | 2.790 | 2.910 | -0.120 |
B2H6 | Diborane | 4.995 | 5.115 | -0.120 |
B2H6 | Diborane | 4.996 | 5.115 | -0.119 |
N2O | Nitrous oxide | 2.888 | 2.998 | -0.110 |
N2O | Nitrous oxide | 2.888 | 2.998 | -0.110 |
CH2CO | Ketene | 4.297 | 4.400 | -0.103 |
Si2H6 | disilane | 9.321 | 9.410 | -0.089 |
Si2H6 | disilane | 9.321 | 9.410 | -0.089 |
CH2Cl2 | Methylene chloride | 6.576 | 6.659 | -0.083 |
H2CO | Formaldehyde | 2.687 | 2.770 | -0.083 |
H2CO | Formaldehyde | 2.687 | 2.770 | -0.082 |
H2CO | Formaldehyde | 2.687 | 2.770 | -0.082 |
AsH3 | Arsine | 5.389 | 5.468 | -0.079 |
CH2CHCHO | Acrolein | 6.301 | 6.379 | -0.078 |
CH3SCH3 | Dimethyl sulfide | 7.476 | 7.550 | -0.074 |
CH2F2 | Methane, difluoro- | 2.688 | 2.761 | -0.072 |
CH3CH2OH | Ethanol | 5.041 | 5.112 | -0.071 |
CH3CCH | propyne | 5.489 | 5.550 | -0.061 |
CH3OCH3 | Dimethyl ether | 5.100 | 5.160 | -0.060 |
SO2 | Sulfur dioxide | 3.824 | 3.882 | -0.058 |
C2N2 | Cyanogen | 4.958 | 5.015 | -0.056 |
HCN | Hydrogen cyanide | 2.541 | 2.593 | -0.052 |
HCN | Hydrogen cyanide | 2.541 | 2.593 | -0.052 |
HCN | Hydrogen cyanide | 2.541 | 2.593 | -0.052 |
CH3CH2CH2CH3 | Butane | 7.968 | 8.020 | -0.051 |
CH3CH2CHO | Propanal | 6.307 | 6.350 | -0.043 |
SiH4 | Silane | 4.737 | 4.777 | -0.041 |
SiH4 | Silane | 4.737 | 4.777 | -0.041 |
SiH4 | Silane | 4.737 | 4.777 | -0.040 |
C2H4 | Ethylene | 4.155 | 4.188 | -0.032 |
C2H4 | Ethylene | 4.156 | 4.188 | -0.032 |
C2H4 | Ethylene | 4.156 | 4.188 | -0.032 |
H2O | Water | 1.471 | 1.501 | -0.030 |
CH3Br | methyl bromide | 5.580 | 5.610 | -0.030 |
CH3Br | methyl bromide | 5.580 | 5.610 | -0.030 |
H2O | Water | 1.472 | 1.501 | -0.030 |
H2+ | Hydrogen cation | 0.447 | 0.469 | -0.023 |
H2Se | Hydrogen selenide | 4.751 | 4.770 | -0.019 |
H2Se | Hydrogen selenide | 4.751 | 4.770 | -0.019 |
SO3 | Sulfur trioxide | 4.284 | 4.297 | -0.013 |
BF3 | Borane, trifluoro- | 2.411 | 2.420 | -0.009 |
O2 | Oxygen diatomic | 1.557 | 1.562 | -0.004 |
CH3OH | Methyl alcohol | 3.208 | 3.210 | -0.002 |
C2H5CN | ethyl cyanide | 6.239 | 6.240 | -0.001 |
CH3OH | Methyl alcohol | 3.209 | 3.210 | -0.001 |
CH3OH | Methyl alcohol | 3.209 | 3.210 | -0.001 |
CH3OH | Methyl alcohol | 3.209 | 3.210 | -0.000 |
CO | Carbon monoxide | 1.958 | 1.953 | 0.005 |
CO | Carbon monoxide | 1.958 | 1.953 | 0.005 |
C2H2 | Acetylene | 3.496 | 3.487 | 0.009 |
C2H2 | Acetylene | 3.497 | 3.487 | 0.010 |
OCS | Carbonyl sulfide | 5.107 | 5.090 | 0.017 |
O2 | Oxygen diatomic | 1.582 | 1.562 | 0.021 |
O2 | Oxygen diatomic | 1.583 | 1.562 | 0.021 |
O2 | Oxygen diatomic | 1.583 | 1.562 | 0.021 |
CHF3 | Methane, trifluoro- | 2.822 | 2.801 | 0.021 |
C4H4O | Furan | 7.252 | 7.230 | 0.022 |
NF3 | Nitrogen trifluoride | 2.835 | 2.810 | 0.025 |
HD | Deuterium hydride | 0.820 | 0.791 | 0.029 |
CH3F | Methyl fluoride | 2.571 | 2.540 | 0.031 |
CH3F | Methyl fluoride | 2.571 | 2.540 | 0.031 |
CH3F | Methyl fluoride | 2.572 | 2.540 | 0.032 |
H2 | Hydrogen diatomic | 0.820 | 0.787 | 0.033 |
H2 | Hydrogen diatomic | 0.820 | 0.787 | 0.033 |
D2 | Deuterium diatomic | 0.820 | 0.783 | 0.037 |
NO | Nitric oxide | 1.736 | 1.698 | 0.038 |
NO | Nitric oxide | 1.736 | 1.698 | 0.038 |
NO | Nitric oxide | 1.736 | 1.698 | 0.038 |
CH3NO2 | Methane, nitro- | 4.838 | 4.800 | 0.039 |
N2H4 | Hydrazine | 3.499 | 3.460 | 0.039 |
N2H4 | Hydrazine | 3.499 | 3.460 | 0.039 |
HBr | hydrogen bromide | 3.656 | 3.616 | 0.041 |
HBr | hydrogen bromide | 3.656 | 3.616 | 0.041 |
CO2 | Carbon dioxide | 2.557 | 2.507 | 0.050 |
CO2 | Carbon dioxide | 2.558 | 2.507 | 0.050 |
HF | Hydrogen fluoride | 0.854 | 0.800 | 0.054 |
HF | Hydrogen fluoride | 0.854 | 0.800 | 0.054 |
N2 | Nitrogen diatomic | 1.768 | 1.710 | 0.058 |
N2 | Nitrogen diatomic | 1.769 | 1.710 | 0.058 |
N2 | Nitrogen diatomic | 1.769 | 1.710 | 0.058 |
N2 | Nitrogen diatomic | 1.769 | 1.710 | 0.058 |
C2H6 | Ethane | 4.285 | 4.226 | 0.059 |
HCOOH | Formic acid | 3.380 | 3.319 | 0.061 |
HCOOH | Formic acid | 3.380 | 3.319 | 0.061 |
CH3CH2SH | ethanethiol | 7.442 | 7.380 | 0.062 |
CH3COCH3 | Acetone | 6.334 | 6.270 | 0.064 |
CH3Cl | Methyl chloride | 4.482 | 4.416 | 0.066 |
CH3Cl | Methyl chloride | 4.482 | 4.416 | 0.066 |
CH3Cl | Methyl chloride | 4.483 | 4.416 | 0.067 |
NH3 | Ammonia | 2.170 | 2.103 | 0.068 |
NH3 | Ammonia | 2.170 | 2.103 | 0.068 |
CH2CHCH3 | Propene | 6.057 | 5.990 | 0.068 |
NH3 | Ammonia | 2.171 | 2.103 | 0.068 |
Cl2 | Chlorine diatomic | 4.679 | 4.610 | 0.069 |
Cl2 | Chlorine diatomic | 4.679 | 4.610 | 0.069 |
C6H5CHO | benzaldehyde | 12.871 | 12.800 | 0.071 |
CH4 | Methane | 2.521 | 2.448 | 0.073 |
CH4 | Methane | 2.521 | 2.448 | 0.073 |
CH4 | Methane | 2.522 | 2.448 | 0.073 |
C2H6 | Ethane | 4.303 | 4.226 | 0.077 |
C2H6 | Ethane | 4.303 | 4.226 | 0.077 |
C2H6 | Ethane | 4.303 | 4.226 | 0.077 |
GeF4 | Germanium tetrafluoride | 4.132 | 4.050 | 0.082 |
GeF4 | Germanium tetrafluoride | 4.136 | 4.050 | 0.086 |
CH3CH2SH | ethanethiol | 7.469 | 7.380 | 0.090 |
CH2CHCHO | Acrolein | 6.475 | 6.379 | 0.096 |
F2 | Fluorine diatomic | 1.259 | 1.160 | 0.099 |
F2 | Fluorine diatomic | 1.259 | 1.160 | 0.099 |
H | Hydrogen atom | 0.774 | 0.667 | 0.107 |
H2S | Hydrogen sulfide | 3.753 | 3.631 | 0.122 |
H2S | Hydrogen sulfide | 3.753 | 3.631 | 0.122 |
H2S | Hydrogen sulfide | 3.754 | 3.631 | 0.124 |
CHONH2 | formamide | 4.204 | 4.080 | 0.124 |
CHONH2 | formamide | 4.204 | 4.080 | 0.125 |
Cl2CS | Thiophosgene | 9.699 | 9.573 | 0.126 |
C4H10O | Ethoxy ethane | 8.857 | 8.730 | 0.127 |
CH3CN | Acetonitrile | 4.416 | 4.280 | 0.137 |
HCOOH | Formic acid | 3.458 | 3.319 | 0.139 |
CF3Cl | Methane, chlorotrifluoro- | 4.792 | 4.650 | 0.142 |
C3H7OH | 1-Propanol | 6.813 | 6.670 | 0.143 |
HCl | Hydrogen chloride | 2.658 | 2.515 | 0.144 |
HCl | Hydrogen chloride | 2.658 | 2.515 | 0.144 |
HCl | Hydrogen chloride | 2.658 | 2.515 | 0.144 |
CH3NH2 | methyl amine | 3.907 | 3.754 | 0.153 |
CH3NH2 | methyl amine | 3.907 | 3.754 | 0.153 |
CH3NH2 | methyl amine | 3.907 | 3.754 | 0.153 |
CH2Br2 | dibromomethane | 8.843 | 8.680 | 0.163 |
SF6 | Sulfur Hexafluoride | 4.661 | 4.490 | 0.171 |
C4H8O2 | Ethyl acetate | 8.797 | 8.620 | 0.177 |
PBr3 | Phosphorus tribromide | 14.557 | 14.380 | 0.178 |
C3H8 | Propane | 6.128 | 5.921 | 0.206 |
C3H8 | Propane | 6.128 | 5.921 | 0.206 |
CF3Br | Bromotrifluoromethane | 5.862 | 5.650 | 0.211 |
CF3Br | Bromotrifluoromethane | 5.862 | 5.650 | 0.211 |
C2H5Br | Ethyl bromide | 7.518 | 7.280 | 0.237 |
C3H6O3 | 1,3,5-Trioxane | 7.289 | 7.020 | 0.270 |
CH3CHO | Acetaldehyde | 4.580 | 4.278 | 0.301 |
C6H6 | Benzene | 10.269 | 9.959 | 0.309 |
PF5 | Phosphorus pentafluoride | 3.970 | 3.650 | 0.320 |
P | Phosphorus atom | 4.001 | 3.630 | 0.371 |
Br2 | Bromine diatomic | 6.807 | 6.431 | 0.376 |
Br2 | Bromine diatomic | 6.807 | 6.431 | 0.376 |
CF2Cl2 | difluorodichloromethane | 6.752 | 6.370 | 0.381 |
PH3 | Phosphine | 4.620 | 4.237 | 0.384 |
PH3 | Phosphine | 4.620 | 4.237 | 0.384 |
PH3 | Phosphine | 4.620 | 4.237 | 0.384 |
CH3SH | Methanethiol | 5.576 | 5.186 | 0.389 |
CH3SH | Methanethiol | 5.576 | 5.186 | 0.389 |
CH3SH | Methanethiol | 5.576 | 5.186 | 0.390 |
CH2CCH2 | allene | 6.113 | 5.690 | 0.423 |
GeH4 | Germane | 5.295 | 4.770 | 0.525 |
GeH4 | Germane | 5.296 | 4.770 | 0.525 |
CHCl3 | Chloroform | 8.656 | 8.129 | 0.527 |
As4 | Arsenic tetramer | 17.833 | 17.293 | 0.540 |
CO | Carbon monoxide | 2.598 | 1.953 | 0.645 |
CCl4 | Carbon tetrachloride | 10.667 | 10.002 | 0.664 |
N2 | Nitrogen diatomic | 2.840 | 1.710 | 1.130 |
MgO | magnesium oxide | 7.921 | 1.750 | 6.171 |