III.G.11. |
Comparison of polarizabilities for HSEh1PBE/6-311G**
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.553 | ||
NaLi | lithium sodium | 33.456 | 39.999 | -6.544 |
C60 | Buckminsterfullerene | 73.161 | 79.000 | -5.838 |
ClF3 | Chlorine trifluoride | 2.946 | 7.483 | -4.537 |
SiH3Cl | chlorosilane | 4.976 | 9.113 | -4.138 |
ClF3 | Chlorine trifluoride | 3.538 | 7.483 | -3.945 |
PBr3 | Phosphorus tribromide | 10.906 | 14.380 | -3.474 |
C16H10 | Pyrene | 26.557 | 29.720 | -3.163 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.150 | 17.886 | -2.736 |
AsCl3 | Arsenous trichloride | 8.768 | 11.370 | -2.602 |
CH2Br2 | dibromomethane | 6.113 | 8.680 | -2.567 |
CS2 | Carbon disulfide | 6.229 | 8.749 | -2.520 |
CSe2 | Carbon diselenide | 8.772 | 11.269 | -2.497 |
CCl4 | Carbon tetrachloride | 7.557 | 10.002 | -2.445 |
GeCl4 | Germanium Tetrachloride | 10.060 | 12.490 | -2.431 |
Cl2CS | Thiophosgene | 7.158 | 9.573 | -2.415 |
CCl3CHO | trichloroacetaldehyde | 8.108 | 10.500 | -2.392 |
BCl3 | Borane, trichloro- | 6.325 | 8.700 | -2.375 |
BBr3 | Boron tribromide | 9.033 | 11.351 | -2.318 |
CH2CHCHCH2 | 1,3-Butadiene | 6.648 | 8.881 | -2.233 |
CH2Cl2 | Methylene chloride | 4.461 | 6.659 | -2.198 |
Br2 | Bromine diatomic | 4.236 | 6.431 | -2.195 |
CHCl3 | Chloroform | 5.985 | 8.129 | -2.145 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.265 | 8.401 | -2.136 |
HCCCl | Chloroacetylene | 3.953 | 6.070 | -2.117 |
Cl2 | Chlorine diatomic | 2.593 | 4.610 | -2.017 |
P | Phosphorus atom | 1.716 | 3.630 | -1.914 |
CH3CHBrCH3 | i-propyl bromide | 7.688 | 9.600 | -1.912 |
(CH3)3CC(CH3)3 | tetramethylbutane | 13.715 | 15.610 | -1.895 |
CF2Cl2 | difluorodichloromethane | 4.525 | 6.370 | -1.845 |
N2O4 | Dinitrogen tetroxide | 4.665 | 6.495 | -1.830 |
BrCN | Cyanogen bromide | 4.002 | 5.824 | -1.821 |
C10H8 | naphthalene | 15.586 | 17.400 | -1.814 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.211 | 8.000 | -1.790 |
C6H5CHO | benzaldehyde | 11.027 | 12.800 | -1.774 |
CH3Br | methyl bromide | 3.847 | 5.610 | -1.763 |
CF3Br | Bromotrifluoromethane | 3.922 | 5.650 | -1.728 |
BeH2 | beryllium dihydride | 2.629 | 4.340 | -1.711 |
HBr | hydrogen bromide | 1.976 | 3.616 | -1.640 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.882 | 6.499 | -1.617 |
C2H4S | Thiirane | 5.308 | 6.910 | -1.602 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.914 | 6.499 | -1.586 |
C2H6O2S | Dimethyl sulfone | 6.835 | 8.401 | -1.565 |
C6H4Cl2 | 1,3-dichlorobenzene | 12.167 | 13.729 | -1.562 |
CH3SCH3 | Dimethyl sulfide | 5.988 | 7.550 | -1.562 |
H2Se | Hydrogen selenide | 3.232 | 4.770 | -1.538 |
CF3Cl | Methane, chlorotrifluoro- | 3.128 | 4.650 | -1.522 |
C2H5Br | Ethyl bromide | 5.792 | 7.280 | -1.488 |
OCS | Carbonyl sulfide | 3.614 | 5.090 | -1.476 |
C9H20 | Nonane | 15.904 | 17.370 | -1.466 |
CH3CH2CH2Br | n-propyl bromide | 7.609 | 9.070 | -1.461 |
C6H15N | triethylamine | 11.918 | 13.380 | -1.461 |
CH2ClCH2OH | 2-Chloroethanol | 5.431 | 6.880 | -1.449 |
As4 | Arsenic tetramer | 15.861 | 17.293 | -1.432 |
C10H22 | Decane | 17.678 | 19.100 | -1.422 |
C24H12 | Coronene | 41.090 | 42.499 | -1.410 |
CH3CH2SH | ethanethiol | 5.997 | 7.380 | -1.383 |
C4H5N | Pyrrole | 6.592 | 7.940 | -1.348 |
CH3Cl | Methyl chloride | 3.090 | 4.416 | -1.326 |
CH3Cl | Methyl chloride | 3.090 | 4.416 | -1.326 |
CH3CH2CH2CN | Butanenitrile | 7.077 | 8.400 | -1.323 |
C4H4O | Furan | 5.919 | 7.230 | -1.311 |
H2S | Hydrogen sulfide | 2.330 | 3.631 | -1.301 |
H2S | Hydrogen sulfide | 2.330 | 3.631 | -1.301 |
CH3CH2SH | ethanethiol | 6.091 | 7.380 | -1.288 |
CHCCH2CH3 | 1-Butyne | 6.144 | 7.410 | -1.266 |
C6H6 | Benzene | 8.714 | 9.959 | -1.246 |
C6H12 | hex-1-ene | 10.416 | 11.650 | -1.234 |
CH2CHCHO | Acrolein | 5.162 | 6.379 | -1.217 |
O3 | Ozone | 1.862 | 3.079 | -1.217 |
CH3SOCH3 | Dimethyl sulfoxide | 6.753 | 7.969 | -1.216 |
C5H10O | 3-Pentanone | 8.718 | 9.930 | -1.211 |
CH3CCH | propyne | 4.349 | 5.550 | -1.201 |
SF6 | Sulfur Hexafluoride | 3.290 | 4.490 | -1.200 |
HCl | Hydrogen chloride | 1.321 | 2.515 | -1.194 |
HCl | Hydrogen chloride | 1.322 | 2.515 | -1.193 |
C5H8O | Cyclopentanone | 8.060 | 9.250 | -1.190 |
CF3CHF2 | pentafluoroethane | 3.435 | 4.623 | -1.189 |
C3H4N2 | 1H-Imidazole | 5.914 | 7.090 | -1.176 |
CH3CH2COOH | Propanoic Acid | 5.798 | 6.960 | -1.163 |
NH2CH2CH2CH3 | 1-Propanamine | 6.542 | 7.700 | -1.158 |
C4H10O | Methyl propyl ether | 7.718 | 8.860 | -1.142 |
CH2CO | Ketene | 3.267 | 4.400 | -1.133 |
SeF6 | Selenium hexafluoride | 4.188 | 5.320 | -1.132 |
CH2CHCH2CH2CH3 | 1-pentene | 8.556 | 9.650 | -1.094 |
AsH3 | Arsine | 4.389 | 5.468 | -1.079 |
Si2H6 | disilane | 8.340 | 9.410 | -1.070 |
C3H7OC3H7 | di-n-propyl ether | 11.150 | 12.219 | -1.069 |
C3H7ONO | Propyl nitrite | 7.441 | 8.500 | -1.059 |
CH2CHCHO | Acrolein | 5.322 | 6.379 | -1.057 |
SO2 | Sulfur dioxide | 2.839 | 3.882 | -1.043 |
SO2 | Sulfur dioxide | 2.840 | 3.882 | -1.043 |
CH3SH | Methanethiol | 4.150 | 5.186 | -1.036 |
CH3SH | Methanethiol | 4.151 | 5.186 | -1.036 |
C4H2 | Diacetylene | 5.777 | 6.811 | -1.033 |
C2H2 | Acetylene | 2.458 | 3.487 | -1.029 |
C2H2 | Acetylene | 2.459 | 3.487 | -1.028 |
C2N2 | Cyanogen | 3.989 | 5.015 | -1.026 |
C4H8O2 | Ethyl acetate | 7.606 | 8.620 | -1.014 |
N2H4 | Hydrazine | 2.450 | 3.460 | -1.010 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.040 | 8.049 | -1.009 |
NF3 | Nitrogen trifluoride | 1.808 | 2.810 | -1.001 |
SO3 | Sulfur trioxide | 3.306 | 4.297 | -0.991 |
CH3NO2 | Methane, nitro- | 3.809 | 4.800 | -0.991 |
GeF4 | Germanium tetrafluoride | 3.075 | 4.050 | -0.975 |
HCOOC2H5 | Ethyl formate | 5.905 | 6.880 | -0.975 |
F2SO | Thionyl Fluoride | 2.953 | 3.927 | -0.974 |
NO2 | Nitrogen dioxide | 1.943 | 2.910 | -0.968 |
NO2 | Nitrogen dioxide | 1.943 | 2.910 | -0.968 |
C3H7OC3H7 | di-n-propyl ether | 11.254 | 12.219 | -0.965 |
C3H6O3 | 1,3,5-Trioxane | 6.070 | 7.020 | -0.949 |
C4H10O | 1-Butanol | 7.625 | 8.570 | -0.944 |
C3F6 | hexafluoropropene | 4.898 | 5.838 | -0.940 |
CH3CH2CHO | Propanal | 5.413 | 6.350 | -0.936 |
CH2CHCH2CH3 | 1-Butene | 6.897 | 7.830 | -0.933 |
C4H10O | Ethoxy ethane | 7.796 | 8.730 | -0.933 |
CHONH2 | formamide | 3.149 | 4.080 | -0.931 |
CHONH2 | formamide | 3.149 | 4.080 | -0.931 |
CH3OCH3 | Dimethyl ether | 4.238 | 5.160 | -0.922 |
C2H5CN | ethyl cyanide | 5.326 | 6.240 | -0.914 |
C2H4 | Ethylene | 3.286 | 4.188 | -0.902 |
C2H4 | Ethylene | 3.287 | 4.188 | -0.901 |
PF5 | Phosphorus pentafluoride | 2.751 | 3.650 | -0.899 |
CH3CH2OH | Ethanol | 4.225 | 5.112 | -0.888 |
CHF3 | Methane, trifluoro- | 1.919 | 2.801 | -0.882 |
N2O | Nitrous oxide | 2.119 | 2.998 | -0.879 |
N2O | Nitrous oxide | 2.119 | 2.998 | -0.879 |
CH2CHCH3 | Propene | 5.116 | 5.990 | -0.873 |
CH2CHCH3 | Propene | 5.118 | 5.990 | -0.872 |
C2H4O | Ethylene oxide | 3.567 | 4.431 | -0.864 |
C3H6 | Cyclopropane | 4.778 | 5.640 | -0.862 |
C3H6 | Cyclopropane | 4.781 | 5.640 | -0.859 |
CH3CH2CH2CH3 | Butane | 7.171 | 8.020 | -0.849 |
CH3COCH3 | Acetone | 5.428 | 6.270 | -0.841 |
SiH4 | Silane | 3.948 | 4.777 | -0.830 |
SiH4 | Silane | 3.949 | 4.777 | -0.829 |
CH2F2 | Methane, difluoro- | 1.932 | 2.761 | -0.828 |
HCOOH | Formic acid | 2.522 | 3.319 | -0.797 |
HCOOH | Formic acid | 2.522 | 3.319 | -0.797 |
C3H7OH | 1-Propanol | 5.900 | 6.670 | -0.770 |
HCOOH | Formic acid | 2.561 | 3.319 | -0.758 |
CH2CCH2 | allene | 4.948 | 5.690 | -0.742 |
H2CO | Formaldehyde | 2.037 | 2.770 | -0.732 |
H2CO | Formaldehyde | 2.038 | 2.770 | -0.732 |
CH3OH | Methyl alcohol | 2.487 | 3.210 | -0.722 |
CH3OH | Methyl alcohol | 2.487 | 3.210 | -0.722 |
BF3 | Borane, trifluoro- | 1.699 | 2.420 | -0.721 |
HCN | Hydrogen cyanide | 1.885 | 2.593 | -0.708 |
HCN | Hydrogen cyanide | 1.885 | 2.593 | -0.708 |
NH3 | Ammonia | 1.401 | 2.103 | -0.702 |
NH3 | Ammonia | 1.401 | 2.103 | -0.702 |
PH3 | Phosphine | 3.547 | 4.237 | -0.690 |
PH3 | Phosphine | 3.548 | 4.237 | -0.689 |
CH3NH2 | methyl amine | 3.069 | 3.754 | -0.684 |
CH3NH2 | methyl amine | 3.070 | 3.754 | -0.684 |
O2 | Oxygen diatomic | 0.889 | 1.562 | -0.673 |
CH3CN | Acetonitrile | 3.623 | 4.280 | -0.657 |
CO2 | Carbon dioxide | 1.855 | 2.507 | -0.653 |
CO2 | Carbon dioxide | 1.855 | 2.507 | -0.653 |
H2O | Water | 0.864 | 1.501 | -0.637 |
H2O | Water | 0.864 | 1.501 | -0.637 |
O2 | Oxygen diatomic | 0.971 | 1.562 | -0.591 |
NO | Nitric oxide | 1.107 | 1.698 | -0.591 |
NO | Nitric oxide | 1.107 | 1.698 | -0.591 |
O2 | Oxygen diatomic | 0.972 | 1.562 | -0.590 |
CH3F | Methyl fluoride | 1.966 | 2.540 | -0.574 |
CH3F | Methyl fluoride | 1.967 | 2.540 | -0.573 |
C2H6 | Ethane | 3.668 | 4.226 | -0.558 |
F2 | Fluorine diatomic | 0.651 | 1.160 | -0.510 |
C2H6 | Ethane | 3.738 | 4.226 | -0.489 |
C2H6 | Ethane | 3.739 | 4.226 | -0.487 |
C2H6 | Ethane | 3.739 | 4.226 | -0.487 |
CH3CHO | Acetaldehyde | 3.800 | 4.278 | -0.478 |
C3H8 | Propane | 5.458 | 5.921 | -0.463 |
C3H8 | Propane | 5.459 | 5.921 | -0.463 |
B2H6 | Diborane | 4.661 | 5.115 | -0.454 |
B2H6 | Diborane | 4.662 | 5.115 | -0.454 |
CO | Carbon monoxide | 1.507 | 1.953 | -0.446 |
N2 | Nitrogen diatomic | 1.280 | 1.710 | -0.430 |
N2 | Nitrogen diatomic | 1.280 | 1.710 | -0.430 |
N2 | Nitrogen diatomic | 1.280 | 1.710 | -0.430 |
CH4 | Methane | 2.028 | 2.448 | -0.420 |
CH4 | Methane | 2.029 | 2.448 | -0.419 |
HF | Hydrogen fluoride | 0.405 | 0.800 | -0.396 |
H2 | Hydrogen diatomic | 0.448 | 0.787 | -0.339 |
CO | Carbon monoxide | 1.630 | 1.953 | -0.323 |
GeH4 | Germane | 4.577 | 4.770 | -0.193 |
GeH4 | Germane | 4.579 | 4.770 | -0.191 |
H2+ | Hydrogen cation | 0.332 | 0.469 | -0.138 |
N2 | Nitrogen diatomic | 1.952 | 1.710 | 0.242 |
C10H8 | Azulene | 17.072 | 15.520 | 1.552 |
CaO | Calcium monoxide | 6.380 | 2.841 | 3.539 |
K | Potassium atom | 48.007 | 43.400 | 4.607 |