III.G.11. |
Comparison of polarizabilities for PBE1PBE/6-31G(2df,p)
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.380 | ||
C60 | Buckminsterfullerene | 71.303 | 79.000 | -7.697 |
NaLi | lithium sodium | 32.552 | 39.999 | -7.448 |
ClF3 | Chlorine trifluoride | 3.326 | 7.483 | -4.157 |
SiH3Cl | chlorosilane | 5.117 | 9.113 | -3.996 |
C16H10 | Pyrene | 25.900 | 29.720 | -3.820 |
ClF3 | Chlorine trifluoride | 3.853 | 7.483 | -3.631 |
(CH3)3CC(CH3)3 | tetramethylbutane | 12.881 | 15.610 | -2.729 |
CH2CHCHCH2 | 1,3-Butadiene | 6.395 | 8.881 | -2.485 |
C10H22 | Decane | 16.740 | 19.100 | -2.360 |
C24H12 | Coronene | 40.163 | 42.499 | -2.337 |
C9H20 | Nonane | 15.053 | 17.370 | -2.317 |
C10H8 | naphthalene | 15.165 | 17.400 | -2.234 |
C6H15N | triethylamine | 11.176 | 13.380 | -2.203 |
As4 | Arsenic tetramer | 15.228 | 17.293 | -2.065 |
PBr3 | Phosphorus tribromide | 12.408 | 14.380 | -1.972 |
C6H5CHO | benzaldehyde | 10.842 | 12.800 | -1.958 |
AsCl3 | Arsenous trichloride | 9.422 | 11.370 | -1.949 |
BCl3 | Borane, trichloro- | 6.756 | 8.700 | -1.944 |
CS2 | Carbon disulfide | 6.806 | 8.749 | -1.943 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.954 | 17.886 | -1.932 |
CSe2 | Carbon diselenide | 9.374 | 11.269 | -1.896 |
HCCCl | Chloroacetylene | 4.255 | 6.070 | -1.814 |
BeH2 | beryllium dihydride | 2.568 | 4.340 | -1.772 |
Cl2CS | Thiophosgene | 7.808 | 9.573 | -1.765 |
C6H12 | hex-1-ene | 9.898 | 11.650 | -1.752 |
C2H6O2S | Dimethyl sulfone | 6.655 | 8.401 | -1.745 |
CH2Cl2 | Methylene chloride | 5.037 | 6.659 | -1.622 |
C3H7OC3H7 | di-n-propyl ether | 10.623 | 12.219 | -1.596 |
C4H5N | Pyrrole | 6.368 | 7.940 | -1.572 |
CH3SCH3 | Dimethyl sulfide | 5.999 | 7.550 | -1.551 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.873 | 8.401 | -1.528 |
C5H10O | 3-Pentanone | 8.404 | 9.930 | -1.526 |
CCl4 | Carbon tetrachloride | 8.487 | 10.002 | -1.515 |
CH3CH2CH2CN | Butanenitrile | 6.891 | 8.400 | -1.509 |
C2H4S | Thiirane | 5.407 | 6.910 | -1.503 |
NH2CH2CH2CH3 | 1-Propanamine | 6.197 | 7.700 | -1.503 |
C6H6 | Benzene | 8.460 | 9.959 | -1.499 |
C3H7OC3H7 | di-n-propyl ether | 10.727 | 12.219 | -1.493 |
CHCCH2CH3 | 1-Butyne | 5.932 | 7.410 | -1.477 |
Si2H6 | disilane | 7.944 | 9.410 | -1.466 |
C5H8O | Cyclopentanone | 7.790 | 9.250 | -1.459 |
C4H10O | Methyl propyl ether | 7.407 | 8.860 | -1.453 |
CH3SOCH3 | Dimethyl sulfoxide | 6.524 | 7.969 | -1.446 |
CH3CH2SH | ethanethiol | 5.936 | 7.380 | -1.444 |
C4H4O | Furan | 5.790 | 7.230 | -1.440 |
CH3CH2SH | ethanethiol | 5.962 | 7.380 | -1.418 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.585 | 8.000 | -1.415 |
CHCl3 | Chloroform | 6.751 | 8.129 | -1.378 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.150 | 6.499 | -1.350 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.180 | 6.499 | -1.319 |
C3H4N2 | 1H-Imidazole | 5.771 | 7.090 | -1.319 |
CH2Br2 | dibromomethane | 7.368 | 8.680 | -1.312 |
C6H4Cl2 | 1,3-dichlorobenzene | 12.436 | 13.729 | -1.293 |
CH2CHCHO | Acrolein | 5.095 | 6.379 | -1.284 |
CH3CCH | propyne | 4.271 | 5.550 | -1.279 |
CH2CHCH2CH3 | 1-Butene | 6.558 | 7.830 | -1.273 |
C4H10O | Ethoxy ethane | 7.457 | 8.730 | -1.272 |
CH3CH2CH2CH3 | Butane | 6.753 | 8.020 | -1.266 |
CH2ClCH2OH | 2-Chloroethanol | 5.615 | 6.880 | -1.266 |
C4H10O | 1-Butanol | 7.315 | 8.570 | -1.255 |
CH3CH2COOH | Propanoic Acid | 5.716 | 6.960 | -1.244 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.831 | 8.049 | -1.218 |
Cl2 | Chlorine diatomic | 3.402 | 4.610 | -1.208 |
P | Phosphorus atom | 2.455 | 3.630 | -1.175 |
C3H7ONO | Propyl nitrite | 7.330 | 8.500 | -1.170 |
C4H8O2 | Ethyl acetate | 7.454 | 8.620 | -1.166 |
CH2CHCHO | Acrolein | 5.242 | 6.379 | -1.137 |
CH2CO | Ketene | 3.283 | 4.400 | -1.117 |
BrCN | Cyanogen bromide | 4.709 | 5.824 | -1.115 |
CH3CH2CHO | Propanal | 5.252 | 6.350 | -1.098 |
C4H2 | Diacetylene | 5.716 | 6.811 | -1.094 |
CH2CHCH3 | Propene | 4.896 | 5.990 | -1.094 |
CH2CHCH3 | Propene | 4.896 | 5.990 | -1.093 |
C3H6 | Cyclopropane | 4.556 | 5.640 | -1.084 |
C3H6 | Cyclopropane | 4.556 | 5.640 | -1.084 |
BBr3 | Boron tribromide | 10.271 | 11.351 | -1.080 |
C2H2 | Acetylene | 2.428 | 3.487 | -1.059 |
C2H2 | Acetylene | 2.428 | 3.487 | -1.059 |
C2H5Br | Ethyl bromide | 6.236 | 7.280 | -1.044 |
H2S | Hydrogen sulfide | 2.595 | 3.631 | -1.035 |
H2S | Hydrogen sulfide | 2.596 | 3.631 | -1.035 |
CH3Br | methyl bromide | 4.578 | 5.610 | -1.032 |
HCOOC2H5 | Ethyl formate | 5.849 | 6.880 | -1.032 |
CH3COCH3 | Acetone | 5.244 | 6.270 | -1.026 |
CF2Cl2 | difluorodichloromethane | 5.349 | 6.370 | -1.021 |
C2H4 | Ethylene | 3.170 | 4.188 | -1.017 |
C2H4 | Ethylene | 3.170 | 4.188 | -1.017 |
OCS | Carbonyl sulfide | 4.075 | 5.090 | -1.016 |
CH3OCH3 | Dimethyl ether | 4.145 | 5.160 | -1.015 |
N2H4 | Hydrazine | 2.446 | 3.460 | -1.014 |
CH3Cl | Methyl chloride | 3.406 | 4.416 | -1.010 |
CH3Cl | Methyl chloride | 3.406 | 4.416 | -1.010 |
C2H5CN | ethyl cyanide | 5.235 | 6.240 | -1.005 |
CH3CH2OH | Ethanol | 4.111 | 5.112 | -1.002 |
SiH4 | Silane | 3.786 | 4.777 | -0.991 |
SiH4 | Silane | 3.787 | 4.777 | -0.991 |
C3H7OH | 1-Propanol | 5.684 | 6.670 | -0.985 |
H2Se | Hydrogen selenide | 3.785 | 4.770 | -0.985 |
SeF6 | Selenium hexafluoride | 4.338 | 5.320 | -0.981 |
O3 | Ozone | 2.123 | 3.079 | -0.957 |
AsH3 | Arsine | 4.542 | 5.468 | -0.926 |
C3H6O3 | 1,3,5-Trioxane | 6.109 | 7.020 | -0.911 |
CHONH2 | formamide | 3.172 | 4.080 | -0.908 |
CHONH2 | formamide | 3.172 | 4.080 | -0.908 |
C2N2 | Cyanogen | 4.108 | 5.015 | -0.907 |
CH3SH | Methanethiol | 4.285 | 5.186 | -0.901 |
CH3SH | Methanethiol | 4.286 | 5.186 | -0.901 |
C2H4O | Ethylene oxide | 3.543 | 4.431 | -0.888 |
CH3NO2 | Methane, nitro- | 3.918 | 4.800 | -0.882 |
CH2CCH2 | allene | 4.817 | 5.690 | -0.873 |
CF3Cl | Methane, chlorotrifluoro- | 3.797 | 4.650 | -0.853 |
SO2 | Sulfur dioxide | 3.052 | 3.882 | -0.831 |
SO2 | Sulfur dioxide | 3.052 | 3.882 | -0.830 |
SO3 | Sulfur trioxide | 3.486 | 4.297 | -0.812 |
HCl | Hydrogen chloride | 1.716 | 2.515 | -0.799 |
HCl | Hydrogen chloride | 1.716 | 2.515 | -0.799 |
C3H8 | Propane | 5.138 | 5.921 | -0.783 |
C3H8 | Propane | 5.139 | 5.921 | -0.783 |
PH3 | Phosphine | 3.455 | 4.237 | -0.781 |
PH3 | Phosphine | 3.456 | 4.237 | -0.780 |
B2H6 | Diborane | 4.342 | 5.115 | -0.773 |
B2H6 | Diborane | 4.343 | 5.115 | -0.773 |
CF3Br | Bromotrifluoromethane | 4.880 | 5.650 | -0.771 |
CH3NH2 | methyl amine | 2.991 | 3.754 | -0.763 |
CH3NH2 | methyl amine | 2.991 | 3.754 | -0.763 |
NO2 | Nitrogen dioxide | 2.177 | 2.910 | -0.734 |
NO2 | Nitrogen dioxide | 2.177 | 2.910 | -0.733 |
C2H6 | Ethane | 3.498 | 4.226 | -0.729 |
NH3 | Ammonia | 1.392 | 2.103 | -0.710 |
NH3 | Ammonia | 1.392 | 2.103 | -0.710 |
CH3OH | Methyl alcohol | 2.504 | 3.210 | -0.706 |
CH3OH | Methyl alcohol | 2.504 | 3.210 | -0.706 |
HCOOH | Formic acid | 2.614 | 3.319 | -0.705 |
HCOOH | Formic acid | 2.615 | 3.319 | -0.705 |
Br2 | Bromine diatomic | 5.744 | 6.431 | -0.688 |
C2H6 | Ethane | 3.546 | 4.226 | -0.681 |
C2H6 | Ethane | 3.546 | 4.226 | -0.681 |
C2H6 | Ethane | 3.546 | 4.226 | -0.681 |
CF3CHF2 | pentafluoroethane | 3.952 | 4.623 | -0.671 |
H2CO | Formaldehyde | 2.099 | 2.770 | -0.671 |
H2CO | Formaldehyde | 2.099 | 2.770 | -0.670 |
F2SO | Thionyl Fluoride | 3.258 | 3.927 | -0.669 |
N2O | Nitrous oxide | 2.330 | 2.998 | -0.668 |
N2O | Nitrous oxide | 2.330 | 2.998 | -0.668 |
HBr | hydrogen bromide | 2.948 | 3.616 | -0.668 |
HCOOH | Formic acid | 2.661 | 3.319 | -0.658 |
HCN | Hydrogen cyanide | 1.935 | 2.593 | -0.658 |
HCN | Hydrogen cyanide | 1.935 | 2.593 | -0.658 |
CH3CN | Acetonitrile | 3.627 | 4.280 | -0.653 |
SF6 | Sulfur Hexafluoride | 3.839 | 4.490 | -0.651 |
NF3 | Nitrogen trifluoride | 2.206 | 2.810 | -0.603 |
CH2F2 | Methane, difluoro- | 2.178 | 2.761 | -0.582 |
H2O | Water | 0.929 | 1.501 | -0.572 |
H2O | Water | 0.929 | 1.501 | -0.572 |
CH3CHO | Acetaldehyde | 3.710 | 4.278 | -0.568 |
GeF4 | Germanium tetrafluoride | 3.513 | 4.050 | -0.537 |
CHF3 | Methane, trifluoro- | 2.266 | 2.801 | -0.535 |
CH4 | Methane | 1.961 | 2.448 | -0.487 |
CH4 | Methane | 1.962 | 2.448 | -0.486 |
CH3F | Methyl fluoride | 2.078 | 2.540 | -0.462 |
CH3F | Methyl fluoride | 2.078 | 2.540 | -0.462 |
BF3 | Borane, trifluoro- | 1.963 | 2.420 | -0.456 |
CO2 | Carbon dioxide | 2.057 | 2.507 | -0.450 |
CO2 | Carbon dioxide | 2.057 | 2.507 | -0.450 |
O2 | Oxygen diatomic | 1.129 | 1.562 | -0.433 |
NO | Nitric oxide | 1.282 | 1.698 | -0.416 |
NO | Nitric oxide | 1.282 | 1.698 | -0.416 |
H2 | Hydrogen diatomic | 0.376 | 0.787 | -0.412 |
CO | Carbon monoxide | 1.547 | 1.953 | -0.406 |
O2 | Oxygen diatomic | 1.189 | 1.562 | -0.373 |
O2 | Oxygen diatomic | 1.189 | 1.562 | -0.373 |
C3F6 | hexafluoropropene | 5.489 | 5.838 | -0.349 |
PF5 | Phosphorus pentafluoride | 3.303 | 3.650 | -0.347 |
N2 | Nitrogen diatomic | 1.402 | 1.710 | -0.308 |
N2 | Nitrogen diatomic | 1.402 | 1.710 | -0.308 |
N2 | Nitrogen diatomic | 1.402 | 1.710 | -0.308 |
HF | Hydrogen fluoride | 0.562 | 0.800 | -0.238 |
F2 | Fluorine diatomic | 0.954 | 1.160 | -0.206 |
H2+ | Hydrogen cation | 0.308 | 0.469 | -0.161 |
GeH4 | Germane | 4.678 | 4.770 | -0.092 |
GeH4 | Germane | 4.679 | 4.770 | -0.091 |
N2 | Nitrogen diatomic | 2.229 | 1.710 | 0.519 |
C10H8 | Azulene | 16.578 | 15.520 | 1.058 |
K | Potassium atom | 51.237 | 43.400 | 7.837 |
CaO | Calcium monoxide | 11.096 | 2.841 | 8.255 |