III.G.11. |
Comparison of polarizabilities for B3PW91/6-311G*
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.461 | ||
NaLi | lithium sodium | 34.335 | 39.999 | -5.665 |
NaLi | lithium sodium | 34.335 | 39.999 | -5.665 |
C60 | Buckminsterfullerene | 73.456 | 79.000 | -5.544 |
ClF3 | Chlorine trifluoride | 2.987 | 7.483 | -4.496 |
SiH3Cl | chlorosilane | 4.865 | 9.113 | -4.249 |
ClF3 | Chlorine trifluoride | 3.559 | 7.483 | -3.925 |
TiCl4 | Titanium tetrachloride | 11.303 | 15.001 | -3.698 |
C6H5Br | bromobenzene | 11.250 | 14.700 | -3.450 |
PBr3 | Phosphorus tribromide | 10.966 | 14.380 | -3.414 |
CH2ClCH2CH3 | Propane, 1-chloro- | 6.607 | 10.000 | -3.393 |
CH2ClCH2CH3 | Propane, 1-chloro- | 6.667 | 10.000 | -3.333 |
C16H10 | Pyrene | 26.484 | 29.720 | -3.236 |
CHBr3 | bromoform | 8.629 | 11.840 | -3.211 |
C14H10 | Anthracene | 24.045 | 26.700 | -2.655 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.244 | 17.886 | -2.642 |
CH2Br2 | dibromomethane | 6.108 | 8.680 | -2.572 |
CH2Br2 | dibromomethane | 6.108 | 8.680 | -2.572 |
AsCl3 | Arsenous trichloride | 8.838 | 11.370 | -2.532 |
CS2 | Carbon disulfide | 6.222 | 8.749 | -2.526 |
CSe2 | Carbon diselenide | 8.768 | 11.269 | -2.501 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 7.819 | 10.260 | -2.441 |
Cl2CS | Thiophosgene | 7.197 | 9.573 | -2.376 |
GeCl4 | Germanium Tetrachloride | 10.146 | 12.490 | -2.345 |
CCl3CHO | trichloroacetaldehyde | 8.164 | 10.500 | -2.337 |
BCl3 | Borane, trichloro- | 6.364 | 8.700 | -2.336 |
CH2CHCHCH2 | 1,3-Butadiene | 6.574 | 8.881 | -2.307 |
BBr3 | Boron tribromide | 9.051 | 11.351 | -2.300 |
HI | Hydrogen iodide | 3.210 | 5.453 | -2.244 |
HI | Hydrogen iodide | 3.210 | 5.453 | -2.244 |
CH2Cl2 | Methylene chloride | 4.454 | 6.659 | -2.205 |
Li | Lithium atom | 22.133 | 24.330 | -2.197 |
Li | Lithium atom | 22.133 | 24.330 | -2.197 |
Br2 | Bromine diatomic | 4.236 | 6.431 | -2.195 |
Br2 | Bromine diatomic | 4.236 | 6.431 | -2.195 |
C2H3Br | vinyl bromide | 5.432 | 7.590 | -2.158 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.273 | 8.401 | -2.128 |
HCCCl | Chloroacetylene | 3.943 | 6.070 | -2.126 |
(CH3)3CC(CH3)3 | tetramethylbutane | 13.500 | 15.610 | -2.110 |
CH3I | methyl iodide | 5.215 | 7.325 | -2.110 |
CH3I | methyl iodide | 5.215 | 7.325 | -2.110 |
CHFCl2 | fluorodichloromethane | 4.557 | 6.611 | -2.053 |
Cl2 | Chlorine diatomic | 2.603 | 4.610 | -2.007 |
CH3CHBrCH3 | i-propyl bromide | 7.601 | 9.600 | -1.999 |
P | Phosphorus atom | 1.735 | 3.630 | -1.895 |
C10H8 | naphthalene | 15.505 | 17.400 | -1.895 |
C6H5OCH3 | Anisole | 11.233 | 13.100 | -1.866 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.171 | 8.000 | -1.829 |
C6H5CHO | benzaldehyde | 10.980 | 12.800 | -1.820 |
BrCN | Cyanogen bromide | 4.016 | 5.824 | -1.807 |
BrCN | Cyanogen bromide | 4.016 | 5.824 | -1.807 |
CF2Cl2 | difluorodichloromethane | 4.563 | 6.370 | -1.807 |
CH3Br | methyl bromide | 3.805 | 5.610 | -1.805 |
CH3Br | methyl bromide | 3.805 | 5.610 | -1.805 |
N2O4 | Dinitrogen tetroxide | 4.757 | 6.495 | -1.738 |
C9H20 | Nonane | 15.638 | 17.370 | -1.732 |
C10H22 | Decane | 17.383 | 19.100 | -1.716 |
CF3Br | Bromotrifluoromethane | 3.947 | 5.650 | -1.704 |
CF3Br | Bromotrifluoromethane | 3.947 | 5.650 | -1.704 |
HBr | hydrogen bromide | 1.940 | 3.616 | -1.675 |
HBr | hydrogen bromide | 1.940 | 3.616 | -1.675 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.837 | 6.499 | -1.662 |
C6H15N | triethylamine | 11.718 | 13.380 | -1.661 |
CH3SCH3 | Dimethyl sulfide | 5.901 | 7.550 | -1.649 |
C2H4S | Thiirane | 5.269 | 6.910 | -1.641 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.869 | 6.499 | -1.630 |
C6H5CHCH2 | Styrene | 12.783 | 14.409 | -1.626 |
C2H6O2S | Dimethyl sulfone | 6.786 | 8.401 | -1.614 |
C6H5OH | phenol | 9.325 | 10.909 | -1.584 |
H2Se | Hydrogen selenide | 3.197 | 4.770 | -1.573 |
H2Se | Hydrogen selenide | 3.197 | 4.770 | -1.573 |
C6H4Cl2 | 1,3-dichlorobenzene | 12.162 | 13.729 | -1.567 |
C2H5Br | Ethyl bromide | 5.729 | 7.280 | -1.551 |
C2H5Br | Ethyl bromide | 5.729 | 7.280 | -1.551 |
CH3CH2CH2Br | n-propyl bromide | 7.520 | 9.070 | -1.550 |
C6H5F | Fluorobenzene | 8.651 | 10.200 | -1.549 |
CH2ClCH2OH | 2-Chloroethanol | 5.359 | 6.880 | -1.521 |
C6H5Cl | chlorobenzene | 10.348 | 11.861 | -1.513 |
C3H8O2 | Methane, dimethoxy- | 6.196 | 7.700 | -1.504 |
C3F8 | perfluoropropane | 5.025 | 6.525 | -1.499 |
CF3Cl | Methane, chlorotrifluoro- | 3.154 | 4.650 | -1.496 |
CH3CH2SH | ethanethiol | 5.885 | 7.380 | -1.495 |
C6H4O2 | parabenzoquinone | 9.745 | 11.229 | -1.484 |
OCS | Carbonyl sulfide | 3.621 | 5.090 | -1.469 |
C24H12 | Coronene | 41.037 | 42.499 | -1.462 |
Cl | Chlorine atom | 0.721 | 2.180 | -1.459 |
Cl | Chlorine atom | 0.721 | 2.180 | -1.459 |
C4H5N | Pyrrole | 6.522 | 7.940 | -1.418 |
C2H8N2 | Ethylenediamine | 5.793 | 7.200 | -1.408 |
C6H12 | Cyclohexane | 9.594 | 11.000 | -1.406 |
H2S | Hydrogen sulfide | 2.228 | 3.631 | -1.402 |
CH3CH2CH2CN | Butanenitrile | 6.999 | 8.400 | -1.401 |
C6H12 | hex-1-ene | 10.256 | 11.650 | -1.395 |
CH3CH2SH | ethanethiol | 5.985 | 7.380 | -1.394 |
CH2FCl | fluorochloromethane | 3.127 | 4.509 | -1.383 |
As4 | Arsenic tetramer | 15.920 | 17.293 | -1.373 |
CH3Cl | Methyl chloride | 3.048 | 4.416 | -1.368 |
C4H4O | Furan | 5.871 | 7.230 | -1.359 |
C6H10O | cyclohexanone | 9.709 | 11.061 | -1.351 |
CHCCH2CH3 | 1-Butyne | 6.064 | 7.410 | -1.346 |
C8H18 | Octane | 13.900 | 15.239 | -1.339 |
C5H10O | 3-Pentanone | 8.608 | 9.930 | -1.322 |
Si2H6 | disilane | 8.091 | 9.410 | -1.319 |
C3H8O2 | Methane, dimethoxy- | 6.394 | 7.700 | -1.306 |
C6H5CH3 | toluene | 10.562 | 11.861 | -1.299 |
NH2CH2CH2CH3 | 1-Propanamine | 6.419 | 7.700 | -1.281 |
C4H10O | Methyl propyl ether | 7.581 | 8.860 | -1.279 |
CHF2Cl | difluorochloromethane | 3.171 | 4.440 | -1.268 |
CH2CHCHO | Acrolein | 5.121 | 6.379 | -1.258 |
CH3CCH | propyne | 4.293 | 5.550 | -1.257 |
C5H8O | Cyclopentanone | 7.998 | 9.250 | -1.251 |
C3H7NO | dimethylformamide | 6.559 | 7.809 | -1.250 |
C3H7NO | dimethylformamide | 6.559 | 7.809 | -1.250 |
C3H7OC3H7 | di-n-propyl ether | 10.973 | 12.219 | -1.246 |
HCl | Hydrogen chloride | 1.269 | 2.515 | -1.246 |
HCl | Hydrogen chloride | 1.269 | 2.515 | -1.246 |
CH3CH2COOH | Propanoic Acid | 5.729 | 6.960 | -1.232 |
C3H4N2 | 1H-Imidazole | 5.864 | 7.090 | -1.226 |
C4H6O2 | 2,3-Butanedione | 6.977 | 8.201 | -1.223 |
CH2CHCH2CH2CH3 | 1-pentene | 8.429 | 9.650 | -1.221 |
CH3COCH2CH3 | 2-Butanone | 6.978 | 8.190 | -1.212 |
O3 | Ozone | 1.870 | 3.079 | -1.209 |
C2F6 | hexafluoroethane | 3.460 | 4.668 | -1.208 |
C7H16 | heptane | 12.167 | 13.371 | -1.203 |
C5H11N | Piperidine | 9.124 | 10.320 | -1.196 |
CF3CHF2 | pentafluoroethane | 3.445 | 4.623 | -1.178 |
C5H10 | Cyclopentane | 8.013 | 9.170 | -1.157 |
CH2CO | Ketene | 3.247 | 4.400 | -1.153 |
SF6 | Sulfur Hexafluoride | 3.341 | 4.490 | -1.149 |
SF6 | Sulfur Hexafluoride | 3.341 | 4.490 | -1.149 |
C3H7OC3H7 | di-n-propyl ether | 11.074 | 12.219 | -1.145 |
Ar | Argon atom | 0.521 | 1.664 | -1.143 |
AsH3 | Arsine | 4.332 | 5.468 | -1.136 |
AsH3 | Arsine | 4.332 | 5.468 | -1.136 |
CH2CHCH2CH2CH3 | 1-pentene | 8.522 | 9.650 | -1.128 |
C5H11N | Piperidine | 9.193 | 10.320 | -1.127 |
CH3SH | Methanethiol | 4.061 | 5.186 | -1.126 |
CF3CH2F | 1,1,1,2-tetrafluoroethane | 3.445 | 4.549 | -1.104 |
CH2CHCHO | Acrolein | 5.276 | 6.379 | -1.103 |
CH2CHCHO | Acrolein | 5.276 | 6.379 | -1.103 |
N2H4 | Hydrazine | 2.360 | 3.460 | -1.100 |
C3H7ONO | Propyl nitrite | 7.403 | 8.500 | -1.097 |
C4H8O2 | Ethyl acetate | 7.524 | 8.620 | -1.096 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.963 | 8.049 | -1.086 |
C4H10O | 1-Butanol | 7.486 | 8.570 | -1.083 |
C10H16 | adamantane | 14.854 | 15.930 | -1.076 |
SeF6 | Selenium hexafluoride | 4.256 | 5.320 | -1.064 |
C4H2 | Diacetylene | 5.757 | 6.811 | -1.053 |
C4H2 | Diacetylene | 5.757 | 6.811 | -1.053 |
HCOOC2H5 | Ethyl formate | 5.836 | 6.880 | -1.044 |
CH2CHCH2CH3 | 1-Butene | 6.787 | 7.830 | -1.043 |
CH2CHCH2CH3 | 1-Butene | 6.787 | 7.830 | -1.043 |
CH3CH2CH2CH3 | Butane | 6.985 | 8.020 | -1.035 |
C3H7ONO | Propyl nitrite | 7.469 | 8.500 | -1.031 |
SO2 | Sulfur dioxide | 2.852 | 3.882 | -1.031 |
C3H6O3 | 1,3,5-Trioxane | 6.002 | 7.020 | -1.017 |
CH3NO2 | Methane, nitro- | 3.784 | 4.800 | -1.016 |
CH3NO2 | Methane, nitro- | 3.784 | 4.800 | -1.016 |
CH3CH2CHO | Propanal | 5.344 | 6.350 | -1.006 |
C2N2 | Cyanogen | 4.013 | 5.015 | -1.001 |
SiH4 | Silane | 3.779 | 4.777 | -0.999 |
CH3CH2CH2CH3 | Butane | 7.039 | 8.020 | -0.981 |
CHONH2 | formamide | 3.100 | 4.080 | -0.980 |
CHONH2 | formamide | 3.100 | 4.080 | -0.979 |
NF3 | Nitrogen trifluoride | 1.839 | 2.810 | -0.971 |
C2H4 | Ethylene | 3.222 | 4.188 | -0.966 |
C2H5CN | ethyl cyanide | 5.274 | 6.240 | -0.966 |
CH3CH(CH3)CH3 | Isobutane | 7.049 | 8.009 | -0.960 |
NO2 | Nitrogen dioxide | 1.952 | 2.910 | -0.958 |
SO3 | Sulfur trioxide | 3.340 | 4.297 | -0.957 |
CH2CHCH3 | Propene | 5.033 | 5.990 | -0.956 |
F2SO | Thionyl Fluoride | 2.980 | 3.927 | -0.947 |
GeF4 | Germanium tetrafluoride | 3.105 | 4.050 | -0.945 |
GeF4 | Germanium tetrafluoride | 3.107 | 4.050 | -0.943 |
C3H5Cl | 1-Propene, 3-chloro- | 6.475 | 7.400 | -0.926 |
C6H5CN | phenyl cyanide | 11.065 | 11.981 | -0.915 |
C2H4O | Ethylene oxide | 3.522 | 4.431 | -0.909 |
CH3COCH3 | Acetone | 5.368 | 6.270 | -0.901 |
C3F6 | hexafluoropropene | 4.942 | 5.838 | -0.896 |
CHF3 | Methane, trifluoro- | 1.913 | 2.801 | -0.888 |
C3H7OH | 1-Propanol | 5.789 | 6.670 | -0.880 |
N2O | Nitrous oxide | 2.122 | 2.998 | -0.876 |
C3H7OH | 1-Propanol | 5.798 | 6.670 | -0.871 |
PF5 | Phosphorus pentafluoride | 2.779 | 3.650 | -0.871 |
C12H10 | biphenyl | 18.781 | 19.640 | -0.859 |
CH2F2 | Methane, difluoro- | 1.902 | 2.761 | -0.859 |
HCOOH | Formic acid | 2.489 | 3.319 | -0.830 |
PH3 | Phosphine | 3.418 | 4.237 | -0.818 |
CH3OH | Methyl alcohol | 2.411 | 3.210 | -0.799 |
CH2CCH2 | allene | 4.893 | 5.690 | -0.797 |
HCOOH | Formic acid | 2.533 | 3.319 | -0.787 |
NH3 | Ammonia | 1.320 | 2.103 | -0.782 |
CH3NH2 | methyl amine | 2.982 | 3.754 | -0.772 |
CH3NH2 | methyl amine | 2.982 | 3.754 | -0.772 |
CH3NH2 | methyl amine | 2.982 | 3.754 | -0.772 |
H2CO | Formaldehyde | 2.004 | 2.770 | -0.766 |
HCN | Hydrogen cyanide | 1.879 | 2.593 | -0.714 |
H2O | Water | 0.787 | 1.501 | -0.714 |
H2O | Water | 0.787 | 1.501 | -0.714 |
B | Boron atom | 2.328 | 3.030 | -0.702 |
CH3CN | Acetonitrile | 3.592 | 4.280 | -0.687 |
O2 | Oxygen diatomic | 0.893 | 1.562 | -0.669 |
C | Carbon atom | 1.110 | 1.760 | -0.650 |
C | Carbon atom | 1.110 | 1.760 | -0.650 |
C2H6 | Ethane | 3.584 | 4.226 | -0.642 |
CO2 | Carbon dioxide | 1.865 | 2.507 | -0.642 |
CH3F | Methyl fluoride | 1.915 | 2.540 | -0.625 |
N | Nitrogen atom | 0.490 | 1.100 | -0.610 |
O2 | Oxygen diatomic | 0.973 | 1.562 | -0.589 |
NO | Nitric oxide | 1.111 | 1.698 | -0.587 |
NO | Nitric oxide | 1.111 | 1.698 | -0.587 |
C2H6 | Ethane | 3.655 | 4.226 | -0.571 |
C3H8 | Propane | 5.352 | 5.921 | -0.570 |
C2H5F | fluoroethane | 3.603 | 4.164 | -0.561 |
FCN | Cyanogen fluoride | 2.020 | 2.550 | -0.530 |
CH3CHO | Acetaldehyde | 3.752 | 4.278 | -0.526 |
CH3CHO | Acetaldehyde | 3.752 | 4.278 | -0.526 |
C3H2N2 | Malononitrile | 5.265 | 5.790 | -0.524 |
B2H6 | Diborane | 4.599 | 5.115 | -0.516 |
O | Oxygen atom | 0.290 | 0.802 | -0.512 |
F2 | Fluorine diatomic | 0.652 | 1.160 | -0.508 |
N | Nitrogen atom | 0.605 | 1.100 | -0.495 |
CH4 | Methane | 1.961 | 2.448 | -0.487 |
CO | Carbon monoxide | 1.513 | 1.953 | -0.440 |
HF | Hydrogen fluoride | 0.363 | 0.800 | -0.437 |
N2 | Nitrogen diatomic | 1.286 | 1.710 | -0.424 |
N2 | Nitrogen diatomic | 1.286 | 1.710 | -0.424 |
F | Fluorine atom | 0.151 | 0.557 | -0.406 |
F | Fluorine atom | 0.151 | 0.557 | -0.406 |
Ne | Neon atom | 0.083 | 0.381 | -0.298 |
Ne | Neon atom | 0.083 | 0.381 | -0.298 |
CO | Carbon monoxide | 1.656 | 1.953 | -0.297 |
GeH4 | Germane | 4.482 | 4.770 | -0.288 |
Na | Sodium atom | 24.098 | 24.110 | -0.011 |
N2 | Nitrogen diatomic | 1.706 | 1.710 | -0.004 |
B3N3H6 | borazine | 8.132 | 8.000 | 0.132 |
Be | Beryllium atom | 6.276 | 5.600 | 0.676 |
Be | Beryllium atom | 6.276 | 5.600 | 0.676 |
C10H8 | Azulene | 16.976 | 15.520 | 1.456 |
CaO | Calcium monoxide | 6.269 | 2.841 | 3.429 |
CaO | Calcium monoxide | 6.269 | 2.841 | 3.429 |