III.G.11. |
Comparison of polarizabilities for B3PW91/aug-cc-pVTZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 8.697 | ||
NaLi | lithium sodium | 34.289 | 39.999 | -5.711 |
ClF3 | Chlorine trifluoride | 4.135 | 7.483 | -3.349 |
SiH3Cl | chlorosilane | 6.355 | 9.113 | -2.758 |
SiH3Cl | chlorosilane | 6.356 | 9.113 | -2.757 |
ClF3 | Chlorine trifluoride | 4.768 | 7.483 | -2.716 |
CS2 | Carbon disulfide | 8.139 | 8.749 | -0.609 |
HCCCl | Chloroacetylene | 5.513 | 6.070 | -0.556 |
PF3 | Phosphorus trifluoride | 3.896 | 4.414 | -0.518 |
BCl3 | Borane, trichloro- | 8.246 | 8.700 | -0.454 |
N2O4 | Dinitrogen tetroxide | 6.091 | 6.495 | -0.404 |
C2H6O2S | Dimethyl sulfone | 7.997 | 8.401 | -0.404 |
C2H3Br | vinyl bromide | 7.203 | 7.590 | -0.387 |
O3 | Ozone | 2.715 | 3.079 | -0.364 |
CH3CH2Cl | Ethyl chloride | 6.248 | 6.590 | -0.342 |
BrCN | Cyanogen bromide | 5.496 | 5.824 | -0.328 |
C2H3Cl | Ethene, chloro- | 6.098 | 6.410 | -0.312 |
C2H4S | Thiirane | 6.598 | 6.910 | -0.312 |
CH3CH(NH2)CH3 | 2-Propanamine | 7.502 | 7.769 | -0.268 |
PCl3 | Phosphorus trichloride | 10.372 | 10.634 | -0.262 |
C3H6 | Cyclopropane | 5.386 | 5.640 | -0.254 |
C3H6 | Cyclopropane | 5.386 | 5.640 | -0.254 |
CH2Cl2 | Methylene chloride | 6.406 | 6.659 | -0.253 |
CH2Cl2 | Methylene chloride | 6.407 | 6.659 | -0.252 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.269 | 6.499 | -0.231 |
NH2CH2CH2CH3 | 1-Propanamine | 7.491 | 7.700 | -0.209 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.294 | 6.499 | -0.205 |
CH3SCH3 | Dimethyl sulfide | 7.346 | 7.550 | -0.204 |
CH3SCH3 | Dimethyl sulfide | 7.347 | 7.550 | -0.203 |
C2H4O | Ethylene oxide | 4.232 | 4.431 | -0.199 |
C2H4O | Ethylene oxide | 4.234 | 4.431 | -0.197 |
AsCl3 | Arsenous trichloride | 11.189 | 11.370 | -0.182 |
NO2 | Nitrogen dioxide | 2.730 | 2.910 | -0.181 |
NO2 | Nitrogen dioxide | 2.730 | 2.910 | -0.180 |
C5H10O | 3-Pentanone | 9.755 | 9.930 | -0.175 |
PBr3 | Phosphorus tribromide | 14.205 | 14.380 | -0.175 |
CH2CO | Ketene | 4.233 | 4.400 | -0.166 |
CH2CO | Ketene | 4.234 | 4.400 | -0.166 |
CH3CH2NH2 | Ethylamine | 5.706 | 5.870 | -0.164 |
CH2CHCHO | Acrolein | 6.218 | 6.379 | -0.161 |
N2O | Nitrous oxide | 2.844 | 2.998 | -0.154 |
N2O | Nitrous oxide | 2.844 | 2.998 | -0.154 |
CH3Br | methyl bromide | 5.457 | 5.610 | -0.153 |
CH3Br | methyl bromide | 5.459 | 5.610 | -0.151 |
AsH3 | Arsine | 5.317 | 5.468 | -0.151 |
C4H10O | Methyl propyl ether | 8.710 | 8.860 | -0.150 |
CH3CH2OH | Ethanol | 4.986 | 5.112 | -0.127 |
CH3CH2OH | Ethanol | 4.987 | 5.112 | -0.126 |
CH3CH(CH3)CH3 | Isobutane | 7.885 | 8.009 | -0.124 |
H2CO | Formaldehyde | 2.645 | 2.770 | -0.124 |
H2CO | Formaldehyde | 2.645 | 2.770 | -0.124 |
H2CO | Formaldehyde | 2.645 | 2.770 | -0.124 |
H2Se | Hydrogen selenide | 4.646 | 4.770 | -0.124 |
CH3CCH | propyne | 5.429 | 5.550 | -0.121 |
CH3CCH | propyne | 5.430 | 5.550 | -0.120 |
CH3OCH3 | Dimethyl ether | 5.041 | 5.160 | -0.119 |
CH3OCH3 | Dimethyl ether | 5.041 | 5.160 | -0.118 |
CH3CH2CH2CH3 | Butane | 7.902 | 8.020 | -0.118 |
CH2F2 | Methane, difluoro- | 2.646 | 2.761 | -0.114 |
CH2F2 | Methane, difluoro- | 2.647 | 2.761 | -0.114 |
CH3CH2CHO | Propanal | 6.244 | 6.350 | -0.106 |
B2H6 | Diborane | 5.010 | 5.115 | -0.105 |
B2H6 | Diborane | 5.011 | 5.115 | -0.105 |
SO2 | Sulfur dioxide | 3.780 | 3.882 | -0.103 |
SO2 | Sulfur dioxide | 3.780 | 3.882 | -0.103 |
SO2 | Sulfur dioxide | 3.780 | 3.882 | -0.103 |
C2N2 | Cyanogen | 4.914 | 5.015 | -0.101 |
CCl2O | Phosgene | 6.692 | 6.790 | -0.098 |
C2H4 | Ethylene | 4.096 | 4.188 | -0.092 |
C2H4 | Ethylene | 4.096 | 4.188 | -0.091 |
CH3COOH | Acetic acid | 5.063 | 5.149 | -0.087 |
HCN | Hydrogen cyanide | 2.506 | 2.593 | -0.087 |
HCN | Hydrogen cyanide | 2.506 | 2.593 | -0.087 |
Cl2 | Chlorine diatomic | 4.524 | 4.610 | -0.086 |
C4H4O | Furan | 7.150 | 7.230 | -0.080 |
H2O | Water | 1.428 | 1.501 | -0.074 |
H2O | Water | 1.428 | 1.501 | -0.073 |
H2O | Water | 1.428 | 1.501 | -0.073 |
C6H5CHO | benzaldehyde | 12.729 | 12.800 | -0.072 |
CHFCl2 | fluorodichloromethane | 6.539 | 6.611 | -0.071 |
OCS | Carbonyl sulfide | 5.021 | 5.090 | -0.069 |
OCS | Carbonyl sulfide | 5.022 | 5.090 | -0.068 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 8.334 | 8.401 | -0.066 |
Si2H6 | disilane | 9.344 | 9.410 | -0.065 |
C2H5CN | ethyl cyanide | 6.184 | 6.240 | -0.056 |
NF3 | Nitrogen trifluoride | 2.754 | 2.810 | -0.056 |
NF3 | Nitrogen trifluoride | 2.754 | 2.810 | -0.056 |
CH3CH2SH | ethanethiol | 7.324 | 7.380 | -0.055 |
C2H2 | Acetylene | 3.438 | 3.487 | -0.049 |
C2H2 | Acetylene | 3.439 | 3.487 | -0.048 |
CH2Br2 | dibromomethane | 8.634 | 8.680 | -0.046 |
HBr | hydrogen bromide | 3.570 | 3.616 | -0.046 |
CH2Br2 | dibromomethane | 8.635 | 8.680 | -0.045 |
CHBr3 | bromoform | 11.796 | 11.840 | -0.044 |
CH3OH | Methyl alcohol | 3.167 | 3.210 | -0.043 |
CH3OH | Methyl alcohol | 3.167 | 3.210 | -0.042 |
CH3Cl | Methyl chloride | 4.376 | 4.416 | -0.040 |
CH3Cl | Methyl chloride | 4.376 | 4.416 | -0.040 |
BF3 | Borane, trifluoro- | 2.381 | 2.420 | -0.039 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 7.843 | 7.880 | -0.037 |
CH3NO2 | Methane, nitro- | 4.764 | 4.800 | -0.036 |
SO3 | Sulfur trioxide | 4.262 | 4.297 | -0.035 |
N2H4 | Hydrazine | 3.427 | 3.460 | -0.034 |
CHF3 | Methane, trifluoro- | 2.769 | 2.801 | -0.031 |
CH3CH2SH | ethanethiol | 7.348 | 7.380 | -0.031 |
CHF3 | Methane, trifluoro- | 2.770 | 2.801 | -0.031 |
H2+ | Hydrogen cation | 0.441 | 0.469 | -0.028 |
O2 | Oxygen diatomic | 1.540 | 1.562 | -0.022 |
O2 | Oxygen diatomic | 1.540 | 1.562 | -0.022 |
CO | Carbon monoxide | 1.936 | 1.953 | -0.018 |
CO | Carbon monoxide | 1.936 | 1.953 | -0.018 |
SiH4 | Silane | 4.764 | 4.777 | -0.014 |
SiH4 | Silane | 4.764 | 4.777 | -0.014 |
CH3COCH3 | Acetone | 6.265 | 6.270 | -0.004 |
NO | Nitric oxide | 1.695 | 1.698 | -0.003 |
NO | Nitric oxide | 1.695 | 1.698 | -0.003 |
CH3SOCH3 | Dimethyl sulfoxide | 7.968 | 7.969 | -0.001 |
CH3F | Methyl fluoride | 2.540 | 2.540 | 0.000 |
CH3F | Methyl fluoride | 2.540 | 2.540 | 0.000 |
HCOOH | Formic acid | 3.320 | 3.319 | 0.001 |
HCOOH | Formic acid | 3.320 | 3.319 | 0.001 |
CH2CHCH3 | Propene | 5.993 | 5.990 | 0.003 |
CH2CHCH3 | Propene | 5.993 | 5.990 | 0.004 |
CH2CHCH3 | Propene | 5.994 | 5.990 | 0.004 |
GeF4 | Germanium tetrafluoride | 4.055 | 4.050 | 0.005 |
CH2FCl | fluorochloromethane | 4.516 | 4.509 | 0.007 |
CO2 | Carbon dioxide | 2.518 | 2.507 | 0.011 |
CO2 | Carbon dioxide | 2.518 | 2.507 | 0.011 |
CH3OCHO | methyl formate | 5.061 | 5.050 | 0.011 |
CH2CHCHO | Acrolein | 6.393 | 6.379 | 0.014 |
CH2CHCHO | Acrolein | 6.394 | 6.379 | 0.014 |
NH3 | Ammonia | 2.118 | 2.103 | 0.015 |
NH3 | Ammonia | 2.119 | 2.103 | 0.016 |
NH3 | Ammonia | 2.119 | 2.103 | 0.016 |
HF | Hydrogen fluoride | 0.817 | 0.800 | 0.016 |
HF | Hydrogen fluoride | 0.817 | 0.800 | 0.017 |
H2 | Hydrogen diatomic | 0.815 | 0.787 | 0.028 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 8.060 | 8.030 | 0.030 |
H2S | Hydrogen sulfide | 3.661 | 3.631 | 0.030 |
H2S | Hydrogen sulfide | 3.661 | 3.631 | 0.031 |
CH2CHCH2CH3 | 1-Butene | 7.865 | 7.830 | 0.035 |
C4H10O | 1-Butanol | 8.604 | 8.570 | 0.035 |
N2 | Nitrogen diatomic | 1.746 | 1.710 | 0.036 |
N2 | Nitrogen diatomic | 1.746 | 1.710 | 0.036 |
N2 | Nitrogen diatomic | 1.746 | 1.710 | 0.036 |
HCOOC2H5 | Ethyl formate | 6.917 | 6.880 | 0.037 |
CH2ClCH2OH | 2-Chloroethanol | 6.920 | 6.880 | 0.039 |
F2 | Fluorine diatomic | 1.200 | 1.160 | 0.040 |
C4H10O | Ethoxy ethane | 8.769 | 8.730 | 0.040 |
CF3Cl | Methane, chlorotrifluoro- | 4.690 | 4.650 | 0.040 |
C2H6 | Ethane | 4.267 | 4.226 | 0.041 |
C2H6 | Ethane | 4.267 | 4.226 | 0.041 |
C2H6 | Ethane | 4.267 | 4.226 | 0.041 |
CHONH2 | formamide | 4.123 | 4.080 | 0.044 |
CH4 | Methane | 2.499 | 2.448 | 0.051 |
CH4 | Methane | 2.500 | 2.448 | 0.052 |
HCl | Hydrogen chloride | 2.568 | 2.515 | 0.053 |
HCl | Hydrogen chloride | 2.568 | 2.515 | 0.054 |
HCl | Hydrogen chloride | 2.568 | 2.515 | 0.054 |
C4H5N | Pyrrole | 8.007 | 7.940 | 0.067 |
HCOOH | Formic acid | 3.394 | 3.319 | 0.075 |
CF3CHF2 | pentafluoroethane | 4.699 | 4.623 | 0.075 |
C3H7OH | 1-Propanol | 6.747 | 6.670 | 0.077 |
CH3CHCl2 | Ethane, 1,1-dichloro- | 8.256 | 8.161 | 0.095 |
CF3Br | Bromotrifluoromethane | 5.746 | 5.650 | 0.096 |
C4H8O2 | Ethyl acetate | 8.716 | 8.620 | 0.096 |
C2H5Br | Ethyl bromide | 7.377 | 7.280 | 0.097 |
CH3CN | Acetonitrile | 4.377 | 4.280 | 0.098 |
CH3NH2 | methyl amine | 3.851 | 3.754 | 0.098 |
C2H5Br | Ethyl bromide | 7.378 | 7.280 | 0.098 |
CH3NH2 | methyl amine | 3.852 | 3.754 | 0.098 |
CH3CN | Acetonitrile | 4.378 | 4.280 | 0.098 |
C3H7OH | 1-Propanol | 6.772 | 6.670 | 0.102 |
As4 | Arsenic tetramer | 17.396 | 17.293 | 0.103 |
C3H4N2 | 1H-Imidazole | 7.194 | 7.090 | 0.104 |
SF6 | Sulfur Hexafluoride | 4.601 | 4.490 | 0.111 |
CH3CHOHCH3 | Isopropyl alcohol | 6.789 | 6.670 | 0.119 |
C3H8 | Propane | 6.076 | 5.921 | 0.155 |
C3H8 | Propane | 6.076 | 5.921 | 0.155 |
FCN | Cyanogen fluoride | 2.708 | 2.550 | 0.158 |
C2H5F | fluoroethane | 4.327 | 4.164 | 0.163 |
CH3CONH2 | Acetamide | 5.845 | 5.670 | 0.176 |
C3H6O3 | 1,3,5-Trioxane | 7.200 | 7.020 | 0.181 |
C6H6 | Benzene | 10.141 | 9.959 | 0.181 |
Br2 | Bromine diatomic | 6.630 | 6.431 | 0.198 |
C10H8 | naphthalene | 17.623 | 17.400 | 0.223 |
CF2Cl2 | difluorodichloromethane | 6.598 | 6.370 | 0.228 |
CF2Cl2 | difluorodichloromethane | 6.599 | 6.370 | 0.228 |
CH3CHO | Acetaldehyde | 4.521 | 4.278 | 0.243 |
CH3CHO | Acetaldehyde | 4.522 | 4.278 | 0.244 |
CH2CCl2 | Ethene, 1,1-dichloro- | 8.090 | 7.830 | 0.260 |
CH3NHCH3 | Dimethylamine | 5.724 | 5.447 | 0.277 |
CH3SH | Methanethiol | 5.466 | 5.186 | 0.280 |
CH3SH | Methanethiol | 5.467 | 5.186 | 0.280 |
P | Phosphorus atom | 3.916 | 3.630 | 0.286 |
PF5 | Phosphorus pentafluoride | 3.937 | 3.650 | 0.287 |
CHCl3 | Chloroform | 8.438 | 8.129 | 0.308 |
CHCl3 | Chloroform | 8.439 | 8.129 | 0.309 |
PH3 | Phosphine | 4.569 | 4.237 | 0.333 |
PH3 | Phosphine | 4.570 | 4.237 | 0.333 |
CH2CCH2 | allene | 6.030 | 5.690 | 0.340 |
CCl4 | Carbon tetrachloride | 10.404 | 10.002 | 0.402 |
GeH4 | Germane | 5.252 | 4.770 | 0.481 |
GeH4 | Germane | 5.252 | 4.770 | 0.482 |
N(CH3)3 | Trimethylamine | 7.661 | 7.076 | 0.585 |
C3F6 | hexafluoropropene | 6.445 | 5.838 | 0.607 |
N2 | Nitrogen diatomic | 2.631 | 1.710 | 0.921 |