III.G.11. |
Comparison of polarizabilities for PBE1PBE/6-31G
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 6.909 | ||
C60 | Buckminsterfullerene | 67.774 | 79.000 | -11.226 |
NaLi | lithium sodium | 32.557 | 39.999 | -7.442 |
C16H10 | Pyrene | 24.571 | 29.720 | -5.148 |
SiH3Cl | chlorosilane | 4.517 | 9.113 | -4.596 |
C24H12 | Coronene | 38.245 | 42.499 | -4.255 |
PBr3 | Phosphorus tribromide | 10.193 | 14.380 | -4.187 |
ClF3 | Chlorine trifluoride | 3.297 | 7.483 | -4.186 |
BBr3 | Boron tribromide | 7.195 | 11.351 | -4.156 |
CSe2 | Carbon diselenide | 7.233 | 11.269 | -4.036 |
CH2Br2 | dibromomethane | 4.884 | 8.680 | -3.796 |
ClF3 | Chlorine trifluoride | 3.726 | 7.483 | -3.757 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.582 | 17.886 | -3.304 |
(CH3)3CC(CH3)3 | tetramethylbutane | 12.316 | 15.610 | -3.294 |
C10H8 | naphthalene | 14.224 | 17.400 | -3.176 |
BCl3 | Borane, trichloro- | 5.549 | 8.700 | -3.151 |
C10H22 | Decane | 15.969 | 19.100 | -3.130 |
Br2 | Bromine diatomic | 3.302 | 6.431 | -3.129 |
C9H20 | Nonane | 14.364 | 17.370 | -3.006 |
CH2CHCHCH2 | 1,3-Butadiene | 5.938 | 8.881 | -2.943 |
CCl4 | Carbon tetrachloride | 7.098 | 10.002 | -2.905 |
Cl2CS | Thiophosgene | 6.730 | 9.573 | -2.842 |
AsCl3 | Arsenous trichloride | 8.542 | 11.370 | -2.828 |
CS2 | Carbon disulfide | 5.991 | 8.749 | -2.758 |
C6H4Cl2 | 1,3-dichlorobenzene | 10.979 | 13.729 | -2.750 |
C6H15N | triethylamine | 10.672 | 13.380 | -2.707 |
HCCCl | Chloroacetylene | 3.383 | 6.070 | -2.686 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.722 | 8.401 | -2.679 |
C6H5CHO | benzaldehyde | 10.144 | 12.800 | -2.656 |
CHCl3 | Chloroform | 5.535 | 8.129 | -2.595 |
CH2Cl2 | Methylene chloride | 4.072 | 6.659 | -2.588 |
BrCN | Cyanogen bromide | 3.314 | 5.824 | -2.510 |
CH3Br | methyl bromide | 3.125 | 5.610 | -2.485 |
C2H5Br | Ethyl bromide | 4.865 | 7.280 | -2.416 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.592 | 8.000 | -2.408 |
HBr | hydrogen bromide | 1.215 | 3.616 | -2.401 |
H2Se | Hydrogen selenide | 2.410 | 4.770 | -2.360 |
CF3Br | Bromotrifluoromethane | 3.293 | 5.650 | -2.357 |
C6H12 | hex-1-ene | 9.374 | 11.650 | -2.276 |
C6H6 | Benzene | 7.842 | 9.959 | -2.117 |
C4H5N | Pyrrole | 5.829 | 7.940 | -2.111 |
CF2Cl2 | difluorodichloromethane | 4.266 | 6.370 | -2.105 |
BeH2 | beryllium dihydride | 2.254 | 4.340 | -2.087 |
C3H7OC3H7 | di-n-propyl ether | 10.134 | 12.219 | -2.085 |
Cl2 | Chlorine diatomic | 2.536 | 4.610 | -2.074 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.428 | 6.499 | -2.072 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.446 | 6.499 | -2.054 |
C5H10O | 3-Pentanone | 7.919 | 9.930 | -2.011 |
CH3SCH3 | Dimethyl sulfide | 5.562 | 7.550 | -1.988 |
C3H7OC3H7 | di-n-propyl ether | 10.239 | 12.219 | -1.981 |
CH2ClCH2OH | 2-Chloroethanol | 4.906 | 6.880 | -1.974 |
CHCCH2CH3 | 1-Butyne | 5.464 | 7.410 | -1.946 |
C4H4O | Furan | 5.300 | 7.230 | -1.930 |
CH3CH2CH2CN | Butanenitrile | 6.488 | 8.400 | -1.912 |
NH2CH2CH2CH3 | 1-Propanamine | 5.790 | 7.700 | -1.910 |
CH3CH2SH | ethanethiol | 5.484 | 7.380 | -1.896 |
C2H4S | Thiirane | 5.018 | 6.910 | -1.891 |
Si2H6 | disilane | 7.529 | 9.410 | -1.881 |
P | Phosphorus atom | 1.753 | 3.630 | -1.877 |
CH3CH2SH | ethanethiol | 5.504 | 7.380 | -1.875 |
C5H8O | Cyclopentanone | 7.403 | 9.250 | -1.847 |
C4H10O | Methyl propyl ether | 7.022 | 8.860 | -1.838 |
AsH3 | Arsine | 3.645 | 5.468 | -1.824 |
C3H4N2 | 1H-Imidazole | 5.309 | 7.090 | -1.781 |
C4H2 | Diacetylene | 5.066 | 6.811 | -1.745 |
CF3Cl | Methane, chlorotrifluoro- | 2.921 | 4.650 | -1.729 |
CH3CCH | propyne | 3.842 | 5.550 | -1.708 |
CH2CHCHO | Acrolein | 4.690 | 6.379 | -1.689 |
C4H10O | 1-Butanol | 6.900 | 8.570 | -1.669 |
CH2CHCH2CH3 | 1-Butene | 6.170 | 7.830 | -1.660 |
CH3CH2COOH | Propanoic Acid | 5.302 | 6.960 | -1.658 |
C4H10O | Ethoxy ethane | 7.086 | 8.730 | -1.643 |
CH3Cl | Methyl chloride | 2.790 | 4.416 | -1.625 |
CH3Cl | Methyl chloride | 2.791 | 4.416 | -1.625 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.437 | 8.049 | -1.612 |
C4H8O2 | Ethyl acetate | 7.013 | 8.620 | -1.607 |
CH3CH2CH2CH3 | Butane | 6.444 | 8.020 | -1.575 |
OCS | Carbonyl sulfide | 3.532 | 5.090 | -1.558 |
H2S | Hydrogen sulfide | 2.082 | 3.631 | -1.548 |
H2S | Hydrogen sulfide | 2.084 | 3.631 | -1.547 |
C3H7ONO | Propyl nitrite | 6.983 | 8.500 | -1.517 |
CH2CHCHO | Acrolein | 4.864 | 6.379 | -1.515 |
HCl | Hydrogen chloride | 1.008 | 2.515 | -1.507 |
HCl | Hydrogen chloride | 1.009 | 2.515 | -1.506 |
CH3SOCH3 | Dimethyl sulfoxide | 6.465 | 7.969 | -1.504 |
N2H4 | Hydrazine | 1.967 | 3.460 | -1.493 |
CF3CHF2 | pentafluoroethane | 3.168 | 4.623 | -1.455 |
CH2CO | Ketene | 2.951 | 4.400 | -1.448 |
CH3CH2CHO | Propanal | 4.908 | 6.350 | -1.442 |
C2H2 | Acetylene | 2.052 | 3.487 | -1.435 |
C2H2 | Acetylene | 2.052 | 3.487 | -1.435 |
CH2CHCH3 | Propene | 4.563 | 5.990 | -1.427 |
CH2CHCH3 | Propene | 4.563 | 5.990 | -1.426 |
HCOOC2H5 | Ethyl formate | 5.467 | 6.880 | -1.413 |
CH3COCH3 | Acetone | 4.917 | 6.270 | -1.353 |
C2H5CN | ethyl cyanide | 4.889 | 6.240 | -1.351 |
As4 | Arsenic tetramer | 15.943 | 17.293 | -1.351 |
C3H6O3 | 1,3,5-Trioxane | 5.669 | 7.020 | -1.350 |
CH3SH | Methanethiol | 3.836 | 5.186 | -1.350 |
CH3SH | Methanethiol | 3.837 | 5.186 | -1.349 |
C3H7OH | 1-Propanol | 5.328 | 6.670 | -1.341 |
SiH4 | Silane | 3.438 | 4.777 | -1.339 |
SiH4 | Silane | 3.439 | 4.777 | -1.338 |
C3H6 | Cyclopropane | 4.306 | 5.640 | -1.334 |
C3H6 | Cyclopropane | 4.306 | 5.640 | -1.334 |
C2H4 | Ethylene | 2.880 | 4.188 | -1.308 |
C2H4 | Ethylene | 2.880 | 4.188 | -1.308 |
CH3OCH3 | Dimethyl ether | 3.856 | 5.160 | -1.304 |
CH3CH2OH | Ethanol | 3.812 | 5.112 | -1.301 |
GeF4 | Germanium tetrafluoride | 2.758 | 4.050 | -1.292 |
CHONH2 | formamide | 2.799 | 4.080 | -1.280 |
CHONH2 | formamide | 2.799 | 4.080 | -1.280 |
CH2CCH2 | allene | 4.413 | 5.690 | -1.277 |
C2H6O2S | Dimethyl sulfone | 7.138 | 8.401 | -1.262 |
C2N2 | Cyanogen | 3.758 | 5.015 | -1.257 |
O3 | Ozone | 1.840 | 3.079 | -1.240 |
C3F6 | hexafluoropropene | 4.605 | 5.838 | -1.233 |
CH3NO2 | Methane, nitro- | 3.582 | 4.800 | -1.218 |
SeF6 | Selenium hexafluoride | 4.123 | 5.320 | -1.197 |
NH3 | Ammonia | 0.968 | 2.103 | -1.135 |
NH3 | Ammonia | 0.968 | 2.103 | -1.135 |
PH3 | Phosphine | 3.110 | 4.237 | -1.127 |
PH3 | Phosphine | 3.110 | 4.237 | -1.126 |
C2H4O | Ethylene oxide | 3.328 | 4.431 | -1.103 |
CH3NH2 | methyl amine | 2.662 | 3.754 | -1.092 |
CH3NH2 | methyl amine | 2.662 | 3.754 | -1.092 |
GeH4 | Germane | 3.688 | 4.770 | -1.082 |
GeH4 | Germane | 3.690 | 4.770 | -1.080 |
CHF3 | Methane, trifluoro- | 1.743 | 2.801 | -1.057 |
NO2 | Nitrogen dioxide | 1.876 | 2.910 | -1.034 |
NO2 | Nitrogen dioxide | 1.876 | 2.910 | -1.034 |
C3H8 | Propane | 4.894 | 5.921 | -1.028 |
C3H8 | Propane | 4.894 | 5.921 | -1.028 |
N2 | Nitrogen diatomic | 0.685 | 1.710 | -1.025 |
HCOOH | Formic acid | 2.307 | 3.319 | -1.012 |
HCOOH | Formic acid | 2.308 | 3.319 | -1.012 |
CH2F2 | Methane, difluoro- | 1.750 | 2.761 | -1.011 |
CH3OH | Methyl alcohol | 2.235 | 3.210 | -0.975 |
CH3OH | Methyl alcohol | 2.235 | 3.210 | -0.974 |
C2H6 | Ethane | 3.268 | 4.226 | -0.959 |
HCOOH | Formic acid | 2.363 | 3.319 | -0.957 |
CH3CN | Acetonitrile | 3.325 | 4.280 | -0.954 |
NF3 | Nitrogen trifluoride | 1.857 | 2.810 | -0.953 |
B2H6 | Diborane | 4.164 | 5.115 | -0.951 |
B2H6 | Diborane | 4.164 | 5.115 | -0.951 |
N2O | Nitrous oxide | 2.047 | 2.998 | -0.951 |
N2O | Nitrous oxide | 2.047 | 2.998 | -0.951 |
BF3 | Borane, trifluoro- | 1.474 | 2.420 | -0.946 |
H2CO | Formaldehyde | 1.849 | 2.770 | -0.920 |
H2CO | Formaldehyde | 1.849 | 2.770 | -0.920 |
HCN | Hydrogen cyanide | 1.687 | 2.593 | -0.907 |
HCN | Hydrogen cyanide | 1.687 | 2.593 | -0.906 |
C2H6 | Ethane | 3.349 | 4.226 | -0.877 |
C2H6 | Ethane | 3.349 | 4.226 | -0.877 |
C2H6 | Ethane | 3.349 | 4.226 | -0.877 |
CH3CHO | Acetaldehyde | 3.430 | 4.278 | -0.848 |
H2O | Water | 0.654 | 1.501 | -0.847 |
H2O | Water | 0.654 | 1.501 | -0.847 |
SO2 | Sulfur dioxide | 3.096 | 3.882 | -0.787 |
SO2 | Sulfur dioxide | 3.096 | 3.882 | -0.786 |
CH3F | Methyl fluoride | 1.772 | 2.540 | -0.768 |
CH3F | Methyl fluoride | 1.772 | 2.540 | -0.768 |
O2 | Oxygen diatomic | 0.827 | 1.562 | -0.735 |
CO2 | Carbon dioxide | 1.781 | 2.507 | -0.727 |
CO2 | Carbon dioxide | 1.781 | 2.507 | -0.726 |
NO | Nitric oxide | 1.039 | 1.698 | -0.659 |
NO | Nitric oxide | 1.039 | 1.698 | -0.659 |
CH4 | Methane | 1.795 | 2.448 | -0.653 |
CH4 | Methane | 1.796 | 2.448 | -0.652 |
O2 | Oxygen diatomic | 0.922 | 1.562 | -0.639 |
O2 | Oxygen diatomic | 0.922 | 1.562 | -0.639 |
F2SO | Thionyl Fluoride | 3.307 | 3.927 | -0.620 |
CO | Carbon monoxide | 1.378 | 1.953 | -0.575 |
F2 | Fluorine diatomic | 0.594 | 1.160 | -0.566 |
HF | Hydrogen fluoride | 0.283 | 0.800 | -0.517 |
N2 | Nitrogen diatomic | 1.202 | 1.710 | -0.508 |
N2 | Nitrogen diatomic | 1.202 | 1.710 | -0.508 |
N2 | Nitrogen diatomic | 1.202 | 1.710 | -0.508 |
PF5 | Phosphorus pentafluoride | 3.169 | 3.650 | -0.481 |
SF6 | Sulfur Hexafluoride | 4.251 | 4.490 | -0.239 |
SO3 | Sulfur trioxide | 4.123 | 4.297 | -0.174 |
C10H8 | Azulene | 15.715 | 15.520 | 0.195 |
K | Potassium atom | 50.731 | 43.400 | 7.331 |
CaO | Calcium monoxide | 15.497 | 2.841 | 12.657 |