III.G.11. |
Comparison of polarizabilities for PBE1PBE/aug-cc-pVDZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 8.705 | ||
NaLi | lithium sodium | 33.495 | 39.999 | -6.505 |
ClF3 | Chlorine trifluoride | 4.098 | 7.483 | -3.386 |
ClF3 | Chlorine trifluoride | 4.717 | 7.483 | -2.766 |
SiH3Cl | chlorosilane | 6.352 | 9.113 | -2.761 |
BeH2 | beryllium dihydride | 3.100 | 4.340 | -1.241 |
CH2CHCHCH2 | 1,3-Butadiene | 7.926 | 8.881 | -0.955 |
CS2 | Carbon disulfide | 8.025 | 8.749 | -0.724 |
CSe2 | Carbon diselenide | 10.550 | 11.269 | -0.719 |
BCl3 | Borane, trichloro- | 8.039 | 8.700 | -0.661 |
HCCCl | Chloroacetylene | 5.417 | 6.070 | -0.653 |
PBr3 | Phosphorus tribromide | 13.814 | 14.380 | -0.566 |
BrCN | Cyanogen bromide | 5.361 | 5.824 | -0.463 |
O3 | Ozone | 2.622 | 3.079 | -0.457 |
CH2Cl2 | Methylene chloride | 6.210 | 6.659 | -0.449 |
AsCl3 | Arsenous trichloride | 10.946 | 11.370 | -0.424 |
CH2Br2 | dibromomethane | 8.289 | 8.680 | -0.391 |
C2H4S | Thiirane | 6.542 | 6.910 | -0.367 |
CH3Br | methyl bromide | 5.254 | 5.610 | -0.356 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.174 | 6.499 | -0.325 |
Cl2CS | Thiophosgene | 9.263 | 9.573 | -0.310 |
HBr | hydrogen bromide | 3.306 | 3.616 | -0.310 |
H2Se | Hydrogen selenide | 4.461 | 4.770 | -0.309 |
CH3CH2CH2CN | Butanenitrile | 8.093 | 8.400 | -0.307 |
Cl2 | Chlorine diatomic | 4.310 | 4.610 | -0.300 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.202 | 6.499 | -0.297 |
NO2 | Nitrogen dioxide | 2.666 | 2.910 | -0.245 |
C2H6O2S | Dimethyl sulfone | 8.156 | 8.401 | -0.244 |
NO2 | Nitrogen dioxide | 2.666 | 2.910 | -0.244 |
CH3SCH3 | Dimethyl sulfide | 7.310 | 7.550 | -0.240 |
C5H8O | Cyclopentanone | 9.018 | 9.250 | -0.232 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 8.173 | 8.401 | -0.228 |
C3H6 | Cyclopropane | 5.428 | 5.640 | -0.212 |
C3H6 | Cyclopropane | 5.428 | 5.640 | -0.212 |
AsH3 | Arsine | 5.258 | 5.468 | -0.210 |
C2H4O | Ethylene oxide | 4.233 | 4.431 | -0.197 |
N2O | Nitrous oxide | 2.804 | 2.998 | -0.194 |
N2O | Nitrous oxide | 2.804 | 2.998 | -0.194 |
CH2CO | Ketene | 4.218 | 4.400 | -0.181 |
NH2CH2CH2CH3 | 1-Propanamine | 7.525 | 7.700 | -0.175 |
CH2F2 | Methane, difluoro- | 2.597 | 2.761 | -0.163 |
Br2 | Bromine diatomic | 6.269 | 6.431 | -0.162 |
OCS | Carbonyl sulfide | 4.928 | 5.090 | -0.162 |
H2CO | Formaldehyde | 2.609 | 2.770 | -0.161 |
H2CO | Formaldehyde | 2.609 | 2.770 | -0.161 |
NF3 | Nitrogen trifluoride | 2.649 | 2.810 | -0.160 |
CH3Cl | Methyl chloride | 4.262 | 4.416 | -0.154 |
CH3Cl | Methyl chloride | 4.262 | 4.416 | -0.154 |
CH3CH2COOH | Propanoic Acid | 6.808 | 6.960 | -0.152 |
O2 | Oxygen diatomic | 1.413 | 1.562 | -0.149 |
CH2CHCHO | Acrolein | 6.236 | 6.379 | -0.143 |
H2O | Water | 1.368 | 1.501 | -0.133 |
H2O | Water | 1.368 | 1.501 | -0.133 |
C5H10O | 3-Pentanone | 9.802 | 9.930 | -0.128 |
CH3CH2OH | Ethanol | 4.990 | 5.112 | -0.122 |
CF3Br | Bromotrifluoromethane | 5.531 | 5.650 | -0.120 |
C4H10O | Methyl propyl ether | 8.750 | 8.860 | -0.110 |
CH3CCH | propyne | 5.441 | 5.550 | -0.109 |
CH3OCH3 | Dimethyl ether | 5.052 | 5.160 | -0.108 |
H2S | Hydrogen sulfide | 3.522 | 3.631 | -0.108 |
H2S | Hydrogen sulfide | 3.523 | 3.631 | -0.108 |
C2N2 | Cyanogen | 4.907 | 5.015 | -0.107 |
CF3Cl | Methane, chlorotrifluoro- | 4.543 | 4.650 | -0.107 |
HCl | Hydrogen chloride | 2.408 | 2.515 | -0.106 |
HCl | Hydrogen chloride | 2.409 | 2.515 | -0.106 |
HCN | Hydrogen cyanide | 2.489 | 2.593 | -0.104 |
HCN | Hydrogen cyanide | 2.489 | 2.593 | -0.104 |
CHF3 | Methane, trifluoro- | 2.701 | 2.801 | -0.100 |
O2 | Oxygen diatomic | 1.464 | 1.562 | -0.098 |
O2 | Oxygen diatomic | 1.464 | 1.562 | -0.098 |
CH3CH2SH | ethanethiol | 7.285 | 7.380 | -0.095 |
As4 | Arsenic tetramer | 17.201 | 17.293 | -0.092 |
CH3CH2CHO | Propanal | 6.260 | 6.350 | -0.090 |
BF3 | Borane, trifluoro- | 2.338 | 2.420 | -0.082 |
SO2 | Sulfur dioxide | 3.802 | 3.882 | -0.080 |
SO2 | Sulfur dioxide | 3.802 | 3.882 | -0.080 |
CH3NO2 | Methane, nitro- | 4.725 | 4.800 | -0.075 |
N2H4 | Hydrazine | 3.390 | 3.460 | -0.070 |
C2H2 | Acetylene | 3.417 | 3.487 | -0.070 |
CHCCH2CH3 | 1-Butyne | 7.340 | 7.410 | -0.070 |
C2H2 | Acetylene | 3.417 | 3.487 | -0.069 |
C2H4 | Ethylene | 4.119 | 4.188 | -0.069 |
C2H4 | Ethylene | 4.119 | 4.188 | -0.068 |
NO | Nitric oxide | 1.632 | 1.698 | -0.067 |
NO | Nitric oxide | 1.632 | 1.698 | -0.067 |
CH3OH | Methyl alcohol | 3.149 | 3.210 | -0.061 |
CH3OH | Methyl alcohol | 3.149 | 3.210 | -0.060 |
CH3CH2SH | ethanethiol | 7.320 | 7.380 | -0.060 |
CH3CH2CH2CH3 | Butane | 7.963 | 8.020 | -0.056 |
F2 | Fluorine diatomic | 1.106 | 1.160 | -0.055 |
HF | Hydrogen fluoride | 0.746 | 0.800 | -0.055 |
CH2ClCH2OH | 2-Chloroethanol | 6.827 | 6.880 | -0.053 |
SeF6 | Selenium hexafluoride | 5.269 | 5.320 | -0.051 |
HCOOH | Formic acid | 3.273 | 3.319 | -0.047 |
HCOOH | Formic acid | 3.273 | 3.319 | -0.047 |
CO2 | Carbon dioxide | 2.462 | 2.507 | -0.046 |
CO2 | Carbon dioxide | 2.462 | 2.507 | -0.045 |
CO | Carbon monoxide | 1.908 | 1.953 | -0.045 |
C4H4O | Furan | 7.186 | 7.230 | -0.044 |
C2H5Br | Ethyl bromide | 7.240 | 7.280 | -0.040 |
GeF4 | Germanium tetrafluoride | 4.012 | 4.050 | -0.037 |
NH3 | Ammonia | 2.070 | 2.103 | -0.033 |
NH3 | Ammonia | 2.070 | 2.103 | -0.033 |
C2H5CN | ethyl cyanide | 6.210 | 6.240 | -0.030 |
H2+ | Hydrogen cation | 0.441 | 0.469 | -0.028 |
CH3F | Methyl fluoride | 2.516 | 2.540 | -0.024 |
CH3F | Methyl fluoride | 2.516 | 2.540 | -0.024 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 8.026 | 8.049 | -0.023 |
B2H6 | Diborane | 5.101 | 5.115 | -0.014 |
B2H6 | Diborane | 5.102 | 5.115 | -0.014 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 7.992 | 8.000 | -0.009 |
CF3CHF2 | pentafluoroethane | 4.618 | 4.623 | -0.005 |
BBr3 | Boron tribromide | 11.351 | 11.351 | -0.000 |
C6H5CHO | benzaldehyde | 12.803 | 12.800 | 0.003 |
CHONH2 | formamide | 4.083 | 4.080 | 0.003 |
CHONH2 | formamide | 4.084 | 4.080 | 0.004 |
CH3COCH3 | Acetone | 6.285 | 6.270 | 0.015 |
N2 | Nitrogen diatomic | 1.732 | 1.710 | 0.022 |
N2 | Nitrogen diatomic | 1.732 | 1.710 | 0.022 |
N2 | Nitrogen diatomic | 1.732 | 1.710 | 0.022 |
H2 | Hydrogen diatomic | 0.810 | 0.787 | 0.023 |
CF2Cl2 | difluorodichloromethane | 6.397 | 6.370 | 0.026 |
HCOOH | Formic acid | 3.347 | 3.319 | 0.028 |
SO3 | Sulfur trioxide | 4.330 | 4.297 | 0.033 |
CH2CHCHO | Acrolein | 6.417 | 6.379 | 0.037 |
HCOOC2H5 | Ethyl formate | 6.919 | 6.880 | 0.039 |
C2H6 | Ethane | 4.280 | 4.226 | 0.054 |
CH3SOCH3 | Dimethyl sulfoxide | 8.024 | 7.969 | 0.055 |
C3H7ONO | Propyl nitrite | 8.555 | 8.500 | 0.056 |
CH2CHCH3 | Propene | 6.048 | 5.990 | 0.058 |
SiH4 | Silane | 4.837 | 4.777 | 0.059 |
CH2CHCH3 | Propene | 6.049 | 5.990 | 0.060 |
SiH4 | Silane | 4.838 | 4.777 | 0.060 |
CHCl3 | Chloroform | 8.190 | 8.129 | 0.061 |
CH4 | Methane | 2.515 | 2.448 | 0.067 |
CH4 | Methane | 2.515 | 2.448 | 0.067 |
Si2H6 | disilane | 9.476 | 9.410 | 0.067 |
C4H10O | 1-Butanol | 8.637 | 8.570 | 0.068 |
C6H12 | hex-1-ene | 11.719 | 11.650 | 0.069 |
C2H6 | Ethane | 4.296 | 4.226 | 0.070 |
C2H6 | Ethane | 4.296 | 4.226 | 0.070 |
C2H6 | Ethane | 4.296 | 4.226 | 0.070 |
C4H10O | Ethoxy ethane | 8.811 | 8.730 | 0.081 |
F2SO | Thionyl Fluoride | 4.013 | 3.927 | 0.086 |
CH3NH2 | methyl amine | 3.841 | 3.754 | 0.088 |
CH3NH2 | methyl amine | 3.841 | 3.754 | 0.088 |
C3H7OH | 1-Propanol | 6.769 | 6.670 | 0.099 |
CH3CN | Acetonitrile | 4.383 | 4.280 | 0.104 |
CH2CHCH2CH3 | 1-Butene | 7.942 | 7.830 | 0.112 |
C4H5N | Pyrrole | 8.057 | 7.940 | 0.118 |
C4H8O2 | Ethyl acetate | 8.741 | 8.620 | 0.121 |
CCl4 | Carbon tetrachloride | 10.124 | 10.002 | 0.122 |
C3H4N2 | 1H-Imidazole | 7.214 | 7.090 | 0.124 |
P | Phosphorus atom | 3.755 | 3.630 | 0.125 |
SF6 | Sulfur Hexafluoride | 4.640 | 4.490 | 0.150 |
C10H22 | Decane | 19.277 | 19.100 | 0.178 |
C3H6O3 | 1,3,5-Trioxane | 7.206 | 7.020 | 0.186 |
CH3SH | Methanethiol | 5.386 | 5.186 | 0.200 |
CH3SH | Methanethiol | 5.387 | 5.186 | 0.200 |
C3H8 | Propane | 6.124 | 5.921 | 0.203 |
C3H8 | Propane | 6.124 | 5.921 | 0.203 |
CH3CHO | Acetaldehyde | 4.521 | 4.278 | 0.243 |
C6H6 | Benzene | 10.237 | 9.959 | 0.277 |
PH3 | Phosphine | 4.541 | 4.237 | 0.304 |
PH3 | Phosphine | 4.542 | 4.237 | 0.305 |
PF5 | Phosphorus pentafluoride | 3.969 | 3.650 | 0.320 |
C10H8 | naphthalene | 17.777 | 17.400 | 0.377 |
CH2CCH2 | allene | 6.072 | 5.690 | 0.382 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 18.365 | 17.886 | 0.479 |
GeH4 | Germane | 5.274 | 4.770 | 0.504 |
GeH4 | Germane | 5.277 | 4.770 | 0.507 |
C3F6 | hexafluoropropene | 6.353 | 5.838 | 0.514 |
C4H2 | Diacetylene | 7.351 | 6.811 | 0.540 |
C6H4Cl2 | 1,3-dichlorobenzene | 14.594 | 13.729 | 0.865 |
N2 | Nitrogen diatomic | 2.903 | 1.710 | 1.193 |
C10H8 | Azulene | 19.451 | 15.520 | 3.931 |