III.G.11. |
Comparison of polarizabilities for B3PW91/TZVP
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.988 | ||
NaLi | lithium sodium | 27.744 | 39.999 | -12.255 |
K | Potassium atom | 39.039 | 43.400 | -4.361 |
ClF3 | Chlorine trifluoride | 3.338 | 7.483 | -4.145 |
SiH3Cl | chlorosilane | 5.029 | 9.113 | -4.084 |
ClF3 | Chlorine trifluoride | 3.947 | 7.483 | -3.536 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.658 | 17.886 | -3.228 |
PBr3 | Phosphorus tribromide | 11.271 | 14.380 | -3.109 |
AsCl3 | Arsenous trichloride | 8.660 | 11.370 | -2.710 |
CSe2 | Carbon diselenide | 8.908 | 11.269 | -2.362 |
BCl3 | Borane, trichloro- | 6.440 | 8.700 | -2.260 |
CS2 | Carbon disulfide | 6.634 | 8.749 | -2.115 |
CH2Br2 | dibromomethane | 6.590 | 8.680 | -2.090 |
Cl2CS | Thiophosgene | 7.509 | 9.573 | -2.063 |
Br2 | Bromine diatomic | 4.395 | 6.431 | -2.036 |
CCl4 | Carbon tetrachloride | 7.996 | 10.002 | -2.006 |
BeH2 | beryllium dihydride | 2.383 | 4.340 | -1.958 |
CH2Cl2 | Methylene chloride | 4.734 | 6.659 | -1.926 |
Cl2 | Chlorine diatomic | 2.689 | 4.610 | -1.921 |
HCCCl | Chloroacetylene | 4.263 | 6.070 | -1.807 |
CHCl3 | Chloroform | 6.342 | 8.129 | -1.788 |
P | Phosphorus atom | 1.847 | 3.630 | -1.783 |
As4 | Arsenic tetramer | 15.528 | 17.293 | -1.765 |
CH2CHCHCH2 | 1,3-Butadiene | 7.165 | 8.881 | -1.715 |
H2Se | Hydrogen selenide | 3.086 | 4.770 | -1.684 |
BBr3 | Boron tribromide | 9.670 | 11.351 | -1.681 |
C16H10 | Pyrene | 28.054 | 29.720 | -1.666 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.762 | 8.401 | -1.639 |
HBr | hydrogen bromide | 2.050 | 3.616 | -1.566 |
CH3Br | methyl bromide | 4.104 | 5.610 | -1.506 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.557 | 8.000 | -1.444 |
(CH3)3CC(CH3)3 | tetramethylbutane | 14.179 | 15.610 | -1.431 |
BrCN | Cyanogen bromide | 4.404 | 5.824 | -1.420 |
CF2Cl2 | difluorodichloromethane | 5.024 | 6.370 | -1.346 |
CH3SCH3 | Dimethyl sulfide | 6.218 | 7.550 | -1.332 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.176 | 6.499 | -1.323 |
H2S | Hydrogen sulfide | 2.319 | 3.631 | -1.311 |
H2S | Hydrogen sulfide | 2.320 | 3.631 | -1.311 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.211 | 6.499 | -1.288 |
C2H4S | Thiirane | 5.648 | 6.910 | -1.262 |
CF3Br | Bromotrifluoromethane | 4.462 | 5.650 | -1.189 |
CH3CH2SH | ethanethiol | 6.192 | 7.380 | -1.188 |
AsH3 | Arsine | 4.291 | 5.468 | -1.177 |
HCl | Hydrogen chloride | 1.345 | 2.515 | -1.170 |
HCl | Hydrogen chloride | 1.345 | 2.515 | -1.169 |
CH3Cl | Methyl chloride | 3.266 | 4.416 | -1.150 |
CH3Cl | Methyl chloride | 3.266 | 4.416 | -1.150 |
CH2ClCH2OH | 2-Chloroethanol | 5.736 | 6.880 | -1.144 |
C2H5Br | Ethyl bromide | 6.137 | 7.280 | -1.143 |
CH3CH2SH | ethanethiol | 6.258 | 7.380 | -1.121 |
OCS | Carbonyl sulfide | 3.982 | 5.090 | -1.108 |
N2O4 | Dinitrogen tetroxide | 5.413 | 6.495 | -1.082 |
C2H6O2S | Dimethyl sulfone | 7.321 | 8.401 | -1.079 |
CF3Cl | Methane, chlorotrifluoro- | 3.583 | 4.650 | -1.067 |
C6H15N | triethylamine | 12.361 | 13.380 | -1.018 |
CH3CH2CH2CN | Butanenitrile | 7.413 | 8.400 | -0.987 |
C9H20 | Nonane | 16.392 | 17.370 | -0.978 |
Si2H6 | disilane | 8.434 | 9.410 | -0.975 |
C6H5CHO | benzaldehyde | 11.832 | 12.800 | -0.968 |
CH3SOCH3 | Dimethyl sulfoxide | 7.049 | 7.969 | -0.920 |
CHCCH2CH3 | 1-Butyne | 6.493 | 7.410 | -0.917 |
CH3SH | Methanethiol | 4.273 | 5.186 | -0.914 |
CH3SH | Methanethiol | 4.273 | 5.186 | -0.914 |
CH3CCH | propyne | 4.640 | 5.550 | -0.910 |
O3 | Ozone | 2.175 | 3.079 | -0.904 |
C10H22 | Decane | 18.206 | 19.100 | -0.893 |
SeF6 | Selenium hexafluoride | 4.447 | 5.320 | -0.873 |
NH2CH2CH2CH3 | 1-Propanamine | 6.835 | 7.700 | -0.864 |
C10H8 | naphthalene | 16.575 | 17.400 | -0.825 |
C2H2 | Acetylene | 2.663 | 3.487 | -0.824 |
C2H2 | Acetylene | 2.663 | 3.487 | -0.824 |
CH2CO | Ketene | 3.580 | 4.400 | -0.819 |
N2H4 | Hydrazine | 2.643 | 3.460 | -0.817 |
CH2CHCHO | Acrolein | 5.565 | 6.379 | -0.814 |
C5H8O | Cyclopentanone | 8.436 | 9.250 | -0.814 |
C4H10O | Methyl propyl ether | 8.049 | 8.860 | -0.811 |
C4H4O | Furan | 6.440 | 7.230 | -0.790 |
SO2 | Sulfur dioxide | 3.098 | 3.882 | -0.784 |
SO2 | Sulfur dioxide | 3.098 | 3.882 | -0.784 |
SiH4 | Silane | 3.996 | 4.777 | -0.782 |
SiH4 | Silane | 3.996 | 4.777 | -0.782 |
C2N2 | Cyanogen | 4.234 | 5.015 | -0.781 |
C5H10O | 3-Pentanone | 9.150 | 9.930 | -0.780 |
CH3CH2COOH | Propanoic Acid | 6.182 | 6.960 | -0.778 |
C4H5N | Pyrrole | 7.164 | 7.940 | -0.776 |
C6H4Cl2 | 1,3-dichlorobenzene | 12.963 | 13.729 | -0.766 |
C6H12 | hex-1-ene | 10.888 | 11.650 | -0.762 |
SF6 | Sulfur Hexafluoride | 3.760 | 4.490 | -0.730 |
GeF4 | Germanium tetrafluoride | 3.322 | 4.050 | -0.727 |
CF3CHF2 | pentafluoroethane | 3.930 | 4.623 | -0.693 |
CH3OCH3 | Dimethyl ether | 4.470 | 5.160 | -0.689 |
PH3 | Phosphine | 3.554 | 4.237 | -0.683 |
PH3 | Phosphine | 3.554 | 4.237 | -0.682 |
C60 | Buckminsterfullerene | 78.321 | 79.000 | -0.679 |
NO2 | Nitrogen dioxide | 2.239 | 2.910 | -0.671 |
NO2 | Nitrogen dioxide | 2.240 | 2.910 | -0.671 |
CH3CH2OH | Ethanol | 4.447 | 5.112 | -0.665 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.386 | 8.049 | -0.663 |
F2SO | Thionyl Fluoride | 3.279 | 3.927 | -0.648 |
C3H4N2 | 1H-Imidazole | 6.444 | 7.090 | -0.646 |
C2H4 | Ethylene | 3.546 | 4.188 | -0.642 |
C2H4 | Ethylene | 3.546 | 4.188 | -0.641 |
CH2CHCHO | Acrolein | 5.748 | 6.379 | -0.631 |
C3H7OC3H7 | di-n-propyl ether | 11.588 | 12.219 | -0.631 |
SO3 | Sulfur trioxide | 3.666 | 4.297 | -0.631 |
NF3 | Nitrogen trifluoride | 2.179 | 2.810 | -0.631 |
C2H5CN | ethyl cyanide | 5.612 | 6.240 | -0.629 |
CHONH2 | formamide | 3.454 | 4.080 | -0.626 |
CHONH2 | formamide | 3.454 | 4.080 | -0.625 |
C6H6 | Benzene | 9.337 | 9.959 | -0.622 |
N2O | Nitrous oxide | 2.378 | 2.998 | -0.620 |
N2O | Nitrous oxide | 2.378 | 2.998 | -0.620 |
NH3 | Ammonia | 1.483 | 2.103 | -0.620 |
C2H4O | Ethylene oxide | 3.811 | 4.431 | -0.620 |
NH3 | Ammonia | 1.483 | 2.103 | -0.619 |
C4H10O | 1-Butanol | 7.950 | 8.570 | -0.619 |
CH2F2 | Methane, difluoro- | 2.148 | 2.761 | -0.612 |
CH3NO2 | Methane, nitro- | 4.188 | 4.800 | -0.612 |
CH3CH2CHO | Propanal | 5.741 | 6.350 | -0.609 |
C4H2 | Diacetylene | 6.205 | 6.811 | -0.606 |
C4H10O | Ethoxy ethane | 8.132 | 8.730 | -0.597 |
CHF3 | Methane, trifluoro- | 2.213 | 2.801 | -0.588 |
C4H8O2 | Ethyl acetate | 8.041 | 8.620 | -0.579 |
HCOOC2H5 | Ethyl formate | 6.303 | 6.880 | -0.578 |
CH3CH2CH2CH3 | Butane | 7.444 | 8.020 | -0.576 |
HCN | Hydrogen cyanide | 2.030 | 2.593 | -0.563 |
HCN | Hydrogen cyanide | 2.030 | 2.593 | -0.563 |
H2CO | Formaldehyde | 2.207 | 2.770 | -0.562 |
H2CO | Formaldehyde | 2.207 | 2.770 | -0.562 |
CH3OH | Methyl alcohol | 2.648 | 3.210 | -0.561 |
CH3OH | Methyl alcohol | 2.649 | 3.210 | -0.561 |
H2O | Water | 0.941 | 1.501 | -0.560 |
H2O | Water | 0.941 | 1.501 | -0.560 |
CH2CHCH2CH3 | 1-Butene | 7.272 | 7.830 | -0.559 |
C3H7ONO | Propyl nitrite | 7.942 | 8.500 | -0.558 |
B2H6 | Diborane | 4.560 | 5.115 | -0.555 |
B2H6 | Diborane | 4.561 | 5.115 | -0.555 |
C3H6 | Cyclopropane | 5.090 | 5.640 | -0.550 |
C3H6 | Cyclopropane | 5.090 | 5.640 | -0.550 |
CH2CHCH3 | Propene | 5.451 | 5.990 | -0.539 |
CH2CHCH3 | Propene | 5.451 | 5.990 | -0.538 |
C3H7OC3H7 | di-n-propyl ether | 11.682 | 12.219 | -0.537 |
CH3COCH3 | Acetone | 5.740 | 6.270 | -0.529 |
BF3 | Borane, trifluoro- | 1.895 | 2.420 | -0.525 |
HCOOH | Formic acid | 2.795 | 3.319 | -0.524 |
HCOOH | Formic acid | 2.795 | 3.319 | -0.524 |
CH3NH2 | methyl amine | 3.239 | 3.754 | -0.515 |
CH3NH2 | methyl amine | 3.239 | 3.754 | -0.515 |
O2 | Oxygen diatomic | 1.052 | 1.562 | -0.510 |
C3H7OH | 1-Propanol | 6.178 | 6.670 | -0.492 |
HCOOH | Formic acid | 2.846 | 3.319 | -0.473 |
C3H6O3 | 1,3,5-Trioxane | 6.557 | 7.020 | -0.463 |
PF5 | Phosphorus pentafluoride | 3.197 | 3.650 | -0.453 |
CO2 | Carbon dioxide | 2.066 | 2.507 | -0.441 |
CO2 | Carbon dioxide | 2.067 | 2.507 | -0.441 |
CH3F | Methyl fluoride | 2.108 | 2.540 | -0.432 |
CH3F | Methyl fluoride | 2.108 | 2.540 | -0.432 |
C2H6 | Ethane | 3.798 | 4.226 | -0.429 |
CH3CN | Acetonitrile | 3.851 | 4.280 | -0.428 |
O2 | Oxygen diatomic | 1.139 | 1.562 | -0.423 |
O2 | Oxygen diatomic | 1.139 | 1.562 | -0.423 |
NO | Nitric oxide | 1.279 | 1.698 | -0.420 |
NO | Nitric oxide | 1.279 | 1.698 | -0.420 |
CH2CCH2 | allene | 5.315 | 5.690 | -0.375 |
F2 | Fluorine diatomic | 0.796 | 1.160 | -0.364 |
F2 | Fluorine diatomic | 0.796 | 1.160 | -0.364 |
H2 | Hydrogen diatomic | 0.437 | 0.787 | -0.350 |
C2H6 | Ethane | 3.885 | 4.226 | -0.341 |
C2H6 | Ethane | 3.885 | 4.226 | -0.341 |
C2H6 | Ethane | 3.885 | 4.226 | -0.341 |
CH4 | Methane | 2.116 | 2.448 | -0.332 |
CH4 | Methane | 2.117 | 2.448 | -0.331 |
HF | Hydrogen fluoride | 0.472 | 0.800 | -0.328 |
CO | Carbon monoxide | 1.669 | 1.953 | -0.284 |
N2 | Nitrogen diatomic | 1.438 | 1.710 | -0.272 |
N2 | Nitrogen diatomic | 1.438 | 1.710 | -0.272 |
N2 | Nitrogen diatomic | 1.438 | 1.710 | -0.272 |
C3F6 | hexafluoropropene | 5.566 | 5.838 | -0.272 |
C3H8 | Propane | 5.672 | 5.921 | -0.250 |
C3H8 | Propane | 5.672 | 5.921 | -0.249 |
CH3CHO | Acetaldehyde | 4.036 | 4.278 | -0.242 |
GeH4 | Germane | 4.619 | 4.770 | -0.151 |
GeH4 | Germane | 4.621 | 4.770 | -0.149 |
H2+ | Hydrogen cation | 0.326 | 0.469 | -0.143 |
CO | Carbon monoxide | 1.863 | 1.953 | -0.090 |
N2 | Nitrogen diatomic | 1.937 | 1.710 | 0.227 |
C24H12 | Coronene | 43.116 | 42.499 | 0.617 |
C10H8 | Azulene | 18.178 | 15.520 | 2.658 |
CaO | Calcium monoxide | 12.411 | 2.841 | 9.570 |