III.G.11. |
Comparison of polarizabilities for B3PW91/6-31+G**
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 8.098 | ||
NaLi | lithium sodium | 34.177 | 39.999 | -5.823 |
NaLi | lithium sodium | 34.177 | 39.999 | -5.823 |
SiH3Cl | chlorosilane | 5.008 | 9.113 | -4.105 |
ClF3 | Chlorine trifluoride | 3.773 | 7.483 | -3.711 |
ClF3 | Chlorine trifluoride | 4.415 | 7.483 | -3.069 |
CH2ClCH2CH3 | Propane, 1-chloro- | 7.039 | 10.000 | -2.961 |
CH2ClCH2CH3 | Propane, 1-chloro- | 7.095 | 10.000 | -2.905 |
Li | Lithium atom | 21.468 | 24.330 | -2.862 |
Li | Lithium atom | 21.468 | 24.330 | -2.862 |
TiCl4 | Titanium tetrachloride | 12.903 | 15.001 | -2.097 |
CSe2 | Carbon diselenide | 9.206 | 11.269 | -2.063 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.828 | 17.886 | -2.057 |
C6H5Br | bromobenzene | 12.693 | 14.700 | -2.007 |
C5H12O | 1-Pentanol | 9.602 | 11.581 | -1.979 |
PBr3 | Phosphorus tribromide | 12.406 | 14.380 | -1.974 |
CS2 | Carbon disulfide | 6.846 | 8.749 | -1.903 |
BCl3 | Borane, trichloro- | 6.802 | 8.700 | -1.898 |
AsCl3 | Arsenous trichloride | 9.546 | 11.370 | -1.824 |
GeCl4 | Germanium Tetrachloride | 10.731 | 12.490 | -1.760 |
HCCCl | Chloroacetylene | 4.444 | 6.070 | -1.625 |
CHBr3 | bromoform | 10.224 | 11.840 | -1.616 |
CH2Cl2 | Methylene chloride | 5.094 | 6.659 | -1.565 |
(CH3)3CC(CH3)3 | tetramethylbutane | 14.050 | 15.610 | -1.560 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 8.747 | 10.260 | -1.514 |
Cl2CS | Thiophosgene | 8.061 | 9.573 | -1.511 |
Cl2 | Chlorine diatomic | 3.108 | 4.610 | -1.502 |
CH2CHCHCH2 | 1,3-Butadiene | 7.397 | 8.881 | -1.484 |
P | Phosphorus atom | 2.152 | 3.630 | -1.478 |
CH2Br2 | dibromomethane | 7.286 | 8.680 | -1.394 |
CH2Br2 | dibromomethane | 7.286 | 8.680 | -1.394 |
Si2H6 | disilane | 8.054 | 9.410 | -1.356 |
C5H11Cl | Pentane, 1-chloro- | 10.678 | 12.000 | -1.322 |
H2Se | Hydrogen selenide | 3.472 | 4.770 | -1.298 |
H2Se | Hydrogen selenide | 3.472 | 4.770 | -1.298 |
C9H20 | Nonane | 16.091 | 17.370 | -1.279 |
C2H3Br | vinyl bromide | 6.321 | 7.590 | -1.269 |
AsH3 | Arsine | 4.203 | 5.468 | -1.265 |
AsH3 | Arsine | 4.203 | 5.468 | -1.265 |
CH3CHBrCH3 | i-propyl bromide | 8.359 | 9.600 | -1.241 |
CHFCl2 | fluorodichloromethane | 5.381 | 6.611 | -1.229 |
C10H22 | Decane | 17.876 | 19.100 | -1.223 |
CCl3CHO | trichloroacetaldehyde | 9.279 | 10.500 | -1.221 |
As4 | Arsenic tetramer | 16.123 | 17.293 | -1.170 |
Br2 | Bromine diatomic | 5.264 | 6.431 | -1.167 |
Br2 | Bromine diatomic | 5.264 | 6.431 | -1.167 |
CH3Br | methyl bromide | 4.444 | 5.610 | -1.166 |
CH3Br | methyl bromide | 4.444 | 5.610 | -1.166 |
CH3SCH3 | Dimethyl sulfide | 6.399 | 7.550 | -1.151 |
C2H4S | Thiirane | 5.763 | 6.910 | -1.147 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.854 | 8.000 | -1.146 |
Cl | Chlorine atom | 1.038 | 2.180 | -1.142 |
Cl | Chlorine atom | 1.038 | 2.180 | -1.142 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.363 | 6.499 | -1.137 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 7.280 | 8.401 | -1.120 |
C6H12 | Cyclohexane | 9.889 | 11.000 | -1.111 |
BrCN | Cyanogen bromide | 4.714 | 5.824 | -1.110 |
BrCN | Cyanogen bromide | 4.714 | 5.824 | -1.110 |
BBr3 | Boron tribromide | 10.255 | 11.351 | -1.096 |
HBr | hydrogen bromide | 2.523 | 3.616 | -1.093 |
HBr | hydrogen bromide | 2.523 | 3.616 | -1.093 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.410 | 6.499 | -1.090 |
SiH4 | Silane | 3.694 | 4.777 | -1.083 |
H2S | Hydrogen sulfide | 2.580 | 3.631 | -1.051 |
CH3Cl | Methyl chloride | 3.380 | 4.416 | -1.036 |
C6H15N | triethylamine | 12.353 | 13.380 | -1.027 |
CH3CH2SH | ethanethiol | 6.355 | 7.380 | -1.024 |
C6H12 | hex-1-ene | 10.635 | 11.650 | -1.016 |
C16H10 | Pyrene | 28.731 | 29.720 | -0.989 |
C6H12 | Cyclohexane | 10.014 | 11.000 | -0.986 |
HCl | Hydrogen chloride | 1.541 | 2.515 | -0.974 |
HCl | Hydrogen chloride | 1.542 | 2.515 | -0.973 |
CH2ClCH2OH | 2-Chloroethanol | 5.913 | 6.880 | -0.967 |
CH3CH2CH2CN | Butanenitrile | 7.445 | 8.400 | -0.955 |
C5H12O | Propane, 1-ethoxy- | 9.735 | 10.680 | -0.945 |
CH3CH2SH | ethanethiol | 6.449 | 7.380 | -0.930 |
C8H18 | Octane | 14.309 | 15.239 | -0.930 |
OCS | Carbonyl sulfide | 4.162 | 5.090 | -0.928 |
C4H10O | Methyl propyl ether | 7.941 | 8.860 | -0.919 |
C3H8O2 | Methane, dimethoxy- | 6.797 | 7.700 | -0.902 |
Ar | Argon atom | 0.763 | 1.664 | -0.902 |
C2H6O2S | Dimethyl sulfone | 7.507 | 8.401 | -0.894 |
C5H10 | Cyclopentane | 8.291 | 9.170 | -0.879 |
C6H14 | Hexane | 10.763 | 11.630 | -0.867 |
CH2FCl | fluorochloromethane | 3.647 | 4.509 | -0.862 |
NH2CH2CH2CH3 | 1-Propanamine | 6.846 | 7.700 | -0.854 |
CF2Cl2 | difluorodichloromethane | 5.531 | 6.370 | -0.839 |
C7H16 | heptane | 12.531 | 13.371 | -0.839 |
C5H10O | 3-Pentanone | 9.091 | 9.930 | -0.839 |
C5H10O | 3-Pentanone | 9.091 | 9.930 | -0.839 |
C2H5Br | Ethyl bromide | 6.443 | 7.280 | -0.837 |
C2H5Br | Ethyl bromide | 6.443 | 7.280 | -0.837 |
CH3CCH | propyne | 4.717 | 5.550 | -0.833 |
CHCCH2CH3 | 1-Butyne | 6.579 | 7.410 | -0.831 |
CH3CH2CH2CH3 | Butane | 7.206 | 8.020 | -0.814 |
C3H8O2 | Methane, dimethoxy- | 6.891 | 7.700 | -0.808 |
PH3 | Phosphine | 3.435 | 4.237 | -0.801 |
C6H10O | cyclohexanone | 10.266 | 11.061 | -0.794 |
CH3CH2CH2Br | n-propyl bromide | 8.279 | 9.070 | -0.791 |
C3H7OC3H7 | di-n-propyl ether | 11.432 | 12.219 | -0.787 |
CH3CH2CH2CH3 | Butane | 7.246 | 8.020 | -0.773 |
C2H8N2 | Ethylenediamine | 6.446 | 7.200 | -0.754 |
C3H7OC3H7 | di-n-propyl ether | 11.466 | 12.219 | -0.754 |
CH3COCH2CH3 | 2-Butanone | 7.442 | 8.190 | -0.748 |
C6H12 | hex-1-ene | 10.905 | 11.650 | -0.745 |
C5H8O | Cyclopentanone | 8.507 | 9.250 | -0.742 |
C5H10O | 2-Pentanone | 9.196 | 9.930 | -0.734 |
C6H10 | 1-Hexyne | 10.174 | 10.900 | -0.727 |
N2O4 | Dinitrogen tetroxide | 5.770 | 6.495 | -0.725 |
N2O4 | Dinitrogen tetroxide | 5.772 | 6.495 | -0.723 |
C4H10O | 1-Butanol | 7.849 | 8.570 | -0.720 |
C6H5OCH3 | Anisole | 12.385 | 13.100 | -0.715 |
C5H11N | Piperidine | 9.616 | 10.320 | -0.704 |
CH3CH(CH3)CH3 | Isobutane | 7.306 | 8.009 | -0.704 |
CH3SH | Methanethiol | 4.486 | 5.186 | -0.700 |
CH3CH2COOH | Propanoic Acid | 6.280 | 6.960 | -0.681 |
C3H7NO | dimethylformamide | 7.132 | 7.809 | -0.677 |
C3H7NO | dimethylformamide | 7.132 | 7.809 | -0.677 |
CH2CO | Ketene | 3.732 | 4.400 | -0.667 |
CF3Cl | Methane, chlorotrifluoro- | 3.985 | 4.650 | -0.665 |
CH2CHCH2CH2CH3 | 1-pentene | 8.992 | 9.650 | -0.658 |
CF3Br | Bromotrifluoromethane | 4.993 | 5.650 | -0.657 |
CF3Br | Bromotrifluoromethane | 4.993 | 5.650 | -0.657 |
O3 | Ozone | 2.448 | 3.079 | -0.631 |
H | Hydrogen atom | 0.039 | 0.667 | -0.627 |
H | Hydrogen atom | 0.039 | 0.667 | -0.627 |
N2H4 | Hydrazine | 2.833 | 3.460 | -0.627 |
CH2CHCHO | Acrolein | 5.755 | 6.379 | -0.624 |
C2H4O | Ethylene oxide | 3.807 | 4.431 | -0.624 |
CH3CH2CHO | Propanal | 5.743 | 6.350 | -0.607 |
C5H5N | Pyridine | 8.890 | 9.493 | -0.604 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.448 | 8.049 | -0.601 |
C14H10 | Anthracene | 26.100 | 26.700 | -0.600 |
C2N2 | Cyanogen | 4.415 | 5.015 | -0.599 |
C6H5CHO | benzaldehyde | 12.212 | 12.800 | -0.589 |
C6H5CHO | benzaldehyde | 12.213 | 12.800 | -0.587 |
B2H6 | Diborane | 4.530 | 5.115 | -0.585 |
C2H4 | Ethylene | 3.604 | 4.188 | -0.584 |
C2H5CN | ethyl cyanide | 5.659 | 6.240 | -0.581 |
CHF2Cl | difluorochloromethane | 3.868 | 4.440 | -0.571 |
C4H6O2 | 2,3-Butanedione | 7.637 | 8.201 | -0.564 |
C3H7OH | 1-Propanol | 6.112 | 6.670 | -0.558 |
C4H8O2 | Ethyl acetate | 8.069 | 8.620 | -0.551 |
C2H6 | Ethane | 3.677 | 4.226 | -0.550 |
C3H7OH | 1-Propanol | 6.126 | 6.670 | -0.544 |
CH3OH | Methyl alcohol | 2.668 | 3.210 | -0.542 |
C10H16 | adamantane | 15.392 | 15.930 | -0.538 |
CH2CHCH2CH2CH3 | 1-pentene | 9.119 | 9.650 | -0.531 |
HCOOC2H5 | Ethyl formate | 6.355 | 6.880 | -0.525 |
NH3 | Ammonia | 1.580 | 2.103 | -0.523 |
C4H4O | Furan | 6.708 | 7.230 | -0.522 |
C6H5F | Fluorobenzene | 9.679 | 10.200 | -0.521 |
C3H8O3 | 1,2,3-Propanetriol | 7.339 | 7.860 | -0.521 |
H2CO | Formaldehyde | 2.251 | 2.770 | -0.518 |
CH2CHCH2CH3 | 1-Butene | 7.325 | 7.830 | -0.505 |
CH2CHCH2CH3 | 1-Butene | 7.325 | 7.830 | -0.505 |
CH2CHCH3 | Propene | 5.495 | 5.990 | -0.494 |
C4H8O2 | 1,4-Dioxane | 7.938 | 8.430 | -0.493 |
HCN | Hydrogen cyanide | 2.101 | 2.593 | -0.492 |
H2O | Water | 1.014 | 1.501 | -0.487 |
H2O | Water | 1.014 | 1.501 | -0.487 |
C2H6 | Ethane | 3.742 | 4.226 | -0.484 |
CH3NH2 | methyl amine | 3.278 | 3.754 | -0.475 |
CH3NH2 | methyl amine | 3.278 | 3.754 | -0.475 |
CH3NH2 | methyl amine | 3.278 | 3.754 | -0.475 |
CH3COCH3 | Acetone | 5.797 | 6.270 | -0.473 |
CH2F2 | Methane, difluoro- | 2.291 | 2.761 | -0.470 |
C3H7ONO | Propyl nitrite | 8.033 | 8.500 | -0.467 |
N2O | Nitrous oxide | 2.533 | 2.998 | -0.464 |
C | Carbon atom | 1.302 | 1.760 | -0.458 |
C | Carbon atom | 1.302 | 1.760 | -0.458 |
NO2 | Nitrogen dioxide | 2.457 | 2.910 | -0.454 |
SO2 | Sulfur dioxide | 3.437 | 3.882 | -0.446 |
C4H2 | Diacetylene | 6.376 | 6.811 | -0.435 |
C4H2 | Diacetylene | 6.376 | 6.811 | -0.435 |
CH4 | Methane | 2.018 | 2.448 | -0.430 |
CH3NO2 | Methane, nitro- | 4.370 | 4.800 | -0.430 |
CH3NO2 | Methane, nitro- | 4.370 | 4.800 | -0.430 |
B | Boron atom | 2.600 | 3.030 | -0.430 |
CHONH2 | formamide | 3.653 | 4.080 | -0.427 |
CHONH2 | formamide | 3.653 | 4.080 | -0.427 |
C6H5OH | phenol | 10.485 | 10.909 | -0.424 |
C3H8 | Propane | 5.503 | 5.921 | -0.418 |
C4H5N | Pyrrole | 7.522 | 7.940 | -0.418 |
HD | Deuterium hydride | 0.377 | 0.791 | -0.414 |
GeH4 | Germane | 4.356 | 4.770 | -0.414 |
H2 | Hydrogen diatomic | 0.377 | 0.787 | -0.411 |
CH2CHCHO | Acrolein | 5.970 | 6.379 | -0.409 |
CH2CHCHO | Acrolein | 5.970 | 6.379 | -0.409 |
D2 | Deuterium diatomic | 0.377 | 0.783 | -0.406 |
C3H7ONO | Propyl nitrite | 8.094 | 8.500 | -0.405 |
C4H4O2 | 2-Oxetanone, 4-methylene- | 7.598 | 8.000 | -0.402 |
CH3F | Methyl fluoride | 2.138 | 2.540 | -0.401 |
N | Nitrogen atom | 0.714 | 1.100 | -0.386 |
CH3CN | Acetonitrile | 3.902 | 4.280 | -0.378 |
CF3CH2F | 1,1,1,2-tetrafluoroethane | 4.178 | 4.549 | -0.372 |
HCOOH | Formic acid | 2.954 | 3.319 | -0.365 |
C6H5Cl | chlorobenzene | 11.496 | 11.861 | -0.365 |
C5H9N | Propanenitrile, 2,2-dimethyl- | 9.230 | 9.591 | -0.361 |
C3H4N2 | 1H-Imidazole | 6.730 | 7.090 | -0.360 |
C10H8 | naphthalene | 17.047 | 17.400 | -0.352 |
C10H8 | naphthalene | 17.053 | 17.400 | -0.346 |
SO3 | Sulfur trioxide | 3.951 | 4.297 | -0.346 |
N | Nitrogen atom | 0.757 | 1.100 | -0.343 |
O2 | Oxygen diatomic | 1.220 | 1.562 | -0.342 |
CHF3 | Methane, trifluoro- | 2.459 | 2.801 | -0.341 |
O | Oxygen atom | 0.473 | 0.802 | -0.329 |
CO2 | Carbon dioxide | 2.189 | 2.507 | -0.318 |
C2H5F | fluoroethane | 3.856 | 4.164 | -0.308 |
NF3 | Nitrogen trifluoride | 2.503 | 2.810 | -0.306 |
SeF6 | Selenium hexafluoride | 5.016 | 5.320 | -0.303 |
C6H6 | Benzene | 9.661 | 9.959 | -0.298 |
GeF4 | Germanium tetrafluoride | 3.756 | 4.050 | -0.293 |
CH2CCH2 | allene | 5.398 | 5.690 | -0.292 |
GeF4 | Germanium tetrafluoride | 3.759 | 4.050 | -0.291 |
HCOOH | Formic acid | 3.031 | 3.319 | -0.288 |
CF3CHF2 | pentafluoroethane | 4.336 | 4.623 | -0.287 |
NO | Nitric oxide | 1.413 | 1.698 | -0.286 |
NO | Nitric oxide | 1.413 | 1.698 | -0.286 |
C6H4Cl2 | 1,3-dichlorobenzene | 13.449 | 13.729 | -0.280 |
O2 | Oxygen diatomic | 1.285 | 1.562 | -0.277 |
C3H6O3 | 1,3,5-Trioxane | 6.745 | 7.020 | -0.274 |
C3H6O3 | 1,3,5-Trioxane | 6.745 | 7.020 | -0.274 |
C6H5CH3 | toluene | 11.588 | 11.861 | -0.273 |
F2SO | Thionyl Fluoride | 3.678 | 3.927 | -0.249 |
HF | Hydrogen fluoride | 0.564 | 0.800 | -0.236 |
C6H5CHCH2 | Styrene | 14.179 | 14.409 | -0.230 |
C6H4O2 | parabenzoquinone | 11.006 | 11.229 | -0.224 |
F | Fluorine atom | 0.340 | 0.557 | -0.217 |
F | Fluorine atom | 0.340 | 0.557 | -0.217 |
CO | Carbon monoxide | 1.739 | 1.953 | -0.214 |
FCN | Cyanogen fluoride | 2.348 | 2.550 | -0.202 |
C6H5NH2 | aniline | 11.379 | 11.581 | -0.202 |
SF6 | Sulfur Hexafluoride | 4.295 | 4.490 | -0.195 |
SF6 | Sulfur Hexafluoride | 4.296 | 4.490 | -0.194 |
C2F6 | hexafluoroethane | 4.483 | 4.668 | -0.185 |
N2 | Nitrogen diatomic | 1.531 | 1.710 | -0.179 |
N2 | Nitrogen diatomic | 1.531 | 1.710 | -0.179 |
CH3CHO | Acetaldehyde | 4.100 | 4.278 | -0.178 |
CH3CHO | Acetaldehyde | 4.100 | 4.278 | -0.178 |
F2 | Fluorine diatomic | 0.992 | 1.160 | -0.169 |
C3H5Cl | 1-Propene, 3-chloro- | 7.239 | 7.400 | -0.162 |
H2+ | Hydrogen cation | 0.310 | 0.469 | -0.160 |
H2+ | Hydrogen cation | 0.310 | 0.469 | -0.160 |
C3F8 | perfluoropropane | 6.367 | 6.525 | -0.157 |
He | Helium atom | 0.058 | 0.208 | -0.151 |
Ne | Neon atom | 0.264 | 0.381 | -0.117 |
Ne | Neon atom | 0.264 | 0.381 | -0.117 |
PF5 | Phosphorus pentafluoride | 3.608 | 3.650 | -0.042 |
C3H2N2 | Malononitrile | 5.831 | 5.790 | 0.041 |
C6H5NO2 | Nitrobenzene | 12.341 | 12.259 | 0.082 |
CO | Carbon monoxide | 2.035 | 1.953 | 0.082 |
Na | Sodium atom | 24.259 | 24.110 | 0.149 |
C3F6 | hexafluoropropene | 6.023 | 5.838 | 0.184 |
C6H5CN | phenyl cyanide | 12.253 | 11.981 | 0.272 |
N2 | Nitrogen diatomic | 2.261 | 1.710 | 0.551 |
B3N3H6 | borazine | 8.611 | 8.000 | 0.611 |
Be | Beryllium atom | 6.337 | 5.600 | 0.737 |
Be | Beryllium atom | 6.337 | 5.600 | 0.737 |
C12H10 | biphenyl | 20.666 | 19.640 | 1.026 |
C24H12 | Coronene | 44.007 | 42.499 | 1.508 |
C10H8 | Azulene | 18.724 | 15.520 | 3.204 |
CaO | Calcium monoxide | 12.842 | 2.841 | 10.002 |
CaO | Calcium monoxide | 12.842 | 2.841 | 10.002 |