III.G.11. |
Comparison of polarizabilities for BLYP/cc-pVTZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 8.543 | ||
NaLi | lithium sodium | 31.525 | 39.999 | -8.474 |
NaLi | lithium sodium | 31.525 | 39.999 | -8.474 |
ClF3 | Chlorine trifluoride | 3.614 | 7.483 | -3.869 |
ClF3 | Chlorine trifluoride | 4.079 | 7.483 | -3.404 |
SiH3Cl | chlorosilane | 5.856 | 9.113 | -3.257 |
CH2ClCH2CH3 | Propane, 1-chloro- | 7.588 | 10.000 | -2.412 |
CH2ClCH2CH3 | Propane, 1-chloro- | 7.679 | 10.000 | -2.321 |
C6H5Br | bromobenzene | 12.725 | 14.700 | -1.975 |
CSe2 | Carbon diselenide | 9.481 | 11.269 | -1.788 |
CS2 | Carbon disulfide | 7.065 | 8.749 | -1.683 |
CH2CHCHCH2 | 1,3-Butadiene | 7.370 | 8.881 | -1.511 |
CHBr3 | bromoform | 10.549 | 11.840 | -1.291 |
BCl3 | Borane, trichloro- | 7.418 | 8.700 | -1.282 |
HCCCl | Chloroacetylene | 4.789 | 6.070 | -1.281 |
PBr3 | Phosphorus tribromide | 13.110 | 14.380 | -1.270 |
C2H3Br | vinyl bromide | 6.376 | 7.590 | -1.214 |
Cl2CS | Thiophosgene | 8.363 | 9.573 | -1.210 |
CH2Cl2 | Methylene chloride | 5.478 | 6.659 | -1.182 |
CH2Br2 | dibromomethane | 7.517 | 8.680 | -1.163 |
CH2Br2 | dibromomethane | 7.517 | 8.680 | -1.163 |
AsCl3 | Arsenous trichloride | 10.237 | 11.370 | -1.133 |
Cl2 | Chlorine diatomic | 3.478 | 4.610 | -1.132 |
H2Se | Hydrogen selenide | 3.700 | 4.770 | -1.070 |
H2Se | Hydrogen selenide | 3.700 | 4.770 | -1.070 |
Br2 | Bromine diatomic | 5.394 | 6.431 | -1.037 |
Br2 | Bromine diatomic | 5.394 | 6.431 | -1.037 |
BrCN | Cyanogen bromide | 4.797 | 5.824 | -1.027 |
BrCN | Cyanogen bromide | 4.797 | 5.824 | -1.027 |
HBr | hydrogen bromide | 2.622 | 3.616 | -0.993 |
HBr | hydrogen bromide | 2.622 | 3.616 | -0.993 |
CHFCl2 | fluorodichloromethane | 5.625 | 6.611 | -0.986 |
P | Phosphorus atom | 2.648 | 3.630 | -0.982 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 9.301 | 10.260 | -0.959 |
CH3Br | methyl bromide | 4.671 | 5.610 | -0.939 |
CH3Br | methyl bromide | 4.671 | 5.610 | -0.939 |
O3 | Ozone | 2.168 | 3.079 | -0.911 |
C2H4S | Thiirane | 5.999 | 6.910 | -0.911 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 7.516 | 8.401 | -0.884 |
Cl | Chlorine atom | 1.316 | 2.180 | -0.864 |
Cl | Chlorine atom | 1.316 | 2.180 | -0.864 |
CCl3CHO | trichloroacetaldehyde | 9.664 | 10.500 | -0.836 |
CH3CHBrCH3 | i-propyl bromide | 8.771 | 9.600 | -0.829 |
OCS | Carbonyl sulfide | 4.281 | 5.090 | -0.809 |
CCl4 | Carbon tetrachloride | 9.196 | 10.002 | -0.806 |
CHCl3 | Chloroform | 7.326 | 8.129 | -0.803 |
H2S | Hydrogen sulfide | 2.837 | 3.631 | -0.793 |
H2S | Hydrogen sulfide | 2.838 | 3.631 | -0.792 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.724 | 6.499 | -0.775 |
N2O4 | Dinitrogen tetroxide | 5.742 | 6.495 | -0.753 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.753 | 6.499 | -0.747 |
GeCl4 | Germanium Tetrachloride | 11.748 | 12.490 | -0.742 |
C16H10 | Pyrene | 28.995 | 29.720 | -0.725 |
CH3SCH3 | Dimethyl sulfide | 6.829 | 7.550 | -0.721 |
HCl | Hydrogen chloride | 1.802 | 2.515 | -0.713 |
HCl | Hydrogen chloride | 1.802 | 2.515 | -0.712 |
CF3Br | Bromotrifluoromethane | 4.953 | 5.650 | -0.697 |
CF3Br | Bromotrifluoromethane | 4.953 | 5.650 | -0.697 |
CF2Cl2 | difluorodichloromethane | 5.685 | 6.370 | -0.686 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 7.317 | 8.000 | -0.683 |
Ar | Argon atom | 0.988 | 1.664 | -0.677 |
(CH3)3CC(CH3)3 | tetramethylbutane | 14.935 | 15.610 | -0.674 |
CH2CO | Ketene | 3.728 | 4.400 | -0.671 |
CH3Cl | Methyl chloride | 3.753 | 4.416 | -0.663 |
CH3Cl | Methyl chloride | 3.754 | 4.416 | -0.662 |
NO2 | Nitrogen dioxide | 2.260 | 2.910 | -0.651 |
NO2 | Nitrogen dioxide | 2.260 | 2.910 | -0.651 |
NO2 | Nitrogen dioxide | 2.260 | 2.910 | -0.651 |
AsH3 | Arsine | 4.824 | 5.468 | -0.644 |
AsH3 | Arsine | 4.824 | 5.468 | -0.644 |
CF3Cl | Methane, chlorotrifluoro- | 4.006 | 4.650 | -0.644 |
CH2FCl | fluorochloromethane | 3.875 | 4.509 | -0.634 |
BBr3 | Boron tribromide | 10.723 | 11.351 | -0.628 |
CH3CH2SH | ethanethiol | 6.752 | 7.380 | -0.627 |
C4H4O | Furan | 6.640 | 7.230 | -0.590 |
SO2 | Sulfur dioxide | 3.295 | 3.882 | -0.588 |
C4H5N | Pyrrole | 7.354 | 7.940 | -0.586 |
CH3CCH | propyne | 4.976 | 5.550 | -0.574 |
C2H2 | Acetylene | 2.916 | 3.487 | -0.571 |
C2H6O2S | Dimethyl sulfone | 7.834 | 8.401 | -0.566 |
C6H5F | Fluorobenzene | 9.637 | 10.200 | -0.563 |
N2O | Nitrous oxide | 2.441 | 2.998 | -0.557 |
N2O | Nitrous oxide | 2.445 | 2.998 | -0.553 |
CH2ClCH2OH | 2-Chloroethanol | 6.336 | 6.880 | -0.545 |
CH3CH2SH | ethanethiol | 6.835 | 7.380 | -0.545 |
CH3CH2CH2CN | Butanenitrile | 7.859 | 8.400 | -0.541 |
N2H4 | Hydrazine | 2.927 | 3.460 | -0.534 |
CH2CHCHO | Acrolein | 5.848 | 6.379 | -0.532 |
C2H5Br | Ethyl bromide | 6.752 | 7.280 | -0.529 |
C2H5Br | Ethyl bromide | 6.752 | 7.280 | -0.529 |
C6H5CHO | benzaldehyde | 12.273 | 12.800 | -0.527 |
C2H4 | Ethylene | 3.661 | 4.188 | -0.527 |
C2H4 | Ethylene | 3.661 | 4.188 | -0.527 |
C2H8N2 | Ethylenediamine | 6.706 | 7.200 | -0.495 |
C6H5OCH3 | Anisole | 12.607 | 13.100 | -0.493 |
CHCCH2CH3 | 1-Butyne | 6.925 | 7.410 | -0.485 |
C | Carbon atom | 1.288 | 1.760 | -0.472 |
C | Carbon atom | 1.288 | 1.760 | -0.472 |
CHF2Cl | difluorochloromethane | 3.976 | 4.440 | -0.463 |
C2N2 | Cyanogen | 4.552 | 5.015 | -0.462 |
NF3 | Nitrogen trifluoride | 2.350 | 2.810 | -0.460 |
C6H5OH | phenol | 10.465 | 10.909 | -0.444 |
C6H12 | Cyclohexane | 10.565 | 11.000 | -0.434 |
B | Boron atom | 2.597 | 3.030 | -0.433 |
CH3NO2 | Methane, nitro- | 4.378 | 4.800 | -0.422 |
CH3NO2 | Methane, nitro- | 4.378 | 4.800 | -0.422 |
O2 | Oxygen diatomic | 1.145 | 1.562 | -0.417 |
O2 | Oxygen diatomic | 1.145 | 1.562 | -0.417 |
C3H4N2 | 1H-Imidazole | 6.676 | 7.090 | -0.414 |
N | Nitrogen atom | 0.686 | 1.100 | -0.414 |
CH2F2 | Methane, difluoro- | 2.353 | 2.761 | -0.408 |
SO3 | Sulfur trioxide | 3.891 | 4.297 | -0.407 |
HCN | Hydrogen cyanide | 2.188 | 2.593 | -0.405 |
F2SO | Thionyl Fluoride | 3.523 | 3.927 | -0.404 |
H2O | Water | 1.099 | 1.501 | -0.402 |
NH3 | Ammonia | 1.700 | 2.103 | -0.402 |
H2O | Water | 1.099 | 1.501 | -0.402 |
O | Oxygen atom | 0.400 | 0.802 | -0.402 |
C2H4O | Ethylene oxide | 4.029 | 4.431 | -0.402 |
NH3 | Ammonia | 1.701 | 2.103 | -0.402 |
C6H6 | Benzene | 9.561 | 9.959 | -0.398 |
NH2CH2CH2CH3 | 1-Propanamine | 7.304 | 7.700 | -0.396 |
CH2CHCHO | Acrolein | 5.985 | 6.379 | -0.394 |
CH2CHCHO | Acrolein | 5.985 | 6.379 | -0.394 |
HCN | Hydrogen cyanide | 2.201 | 2.593 | -0.393 |
NO | Nitric oxide | 1.309 | 1.698 | -0.389 |
NO | Nitric oxide | 1.309 | 1.698 | -0.389 |
H | Hydrogen atom | 0.281 | 0.667 | -0.386 |
H | Hydrogen atom | 0.281 | 0.667 | -0.386 |
CHF3 | Methane, trifluoro- | 2.417 | 2.801 | -0.384 |
CH3SH | Methanethiol | 4.804 | 5.186 | -0.383 |
CH3SH | Methanethiol | 4.804 | 5.186 | -0.383 |
C3H6 | Cyclopropane | 5.258 | 5.640 | -0.382 |
H2CO | Formaldehyde | 2.388 | 2.770 | -0.381 |
H2CO | Formaldehyde | 2.388 | 2.770 | -0.381 |
N | Nitrogen atom | 0.719 | 1.100 | -0.381 |
C6H4O2 | parabenzoquinone | 10.867 | 11.229 | -0.363 |
CF3CH2F | 1,1,1,2-tetrafluoroethane | 4.188 | 4.549 | -0.362 |
CF3CHF2 | pentafluoroethane | 4.263 | 4.623 | -0.361 |
C5H8O | Cyclopentanone | 8.897 | 9.250 | -0.353 |
C10H8 | naphthalene | 17.051 | 17.400 | -0.348 |
CHONH2 | formamide | 3.731 | 4.080 | -0.348 |
CHONH2 | formamide | 3.732 | 4.080 | -0.347 |
CH3CH2COOH | Propanoic Acid | 6.616 | 6.960 | -0.344 |
SeF6 | Selenium hexafluoride | 4.980 | 5.320 | -0.340 |
F2 | Fluorine diatomic | 0.823 | 1.160 | -0.337 |
CH2CHCH3 | Propene | 5.660 | 5.990 | -0.330 |
CH3CH2CH2Br | n-propyl bromide | 8.741 | 9.070 | -0.329 |
C2F6 | hexafluoroethane | 4.342 | 4.668 | -0.326 |
CH3CH2OH | Ethanol | 4.790 | 5.112 | -0.323 |
F | Fluorine atom | 0.242 | 0.557 | -0.315 |
F | Fluorine atom | 0.242 | 0.557 | -0.315 |
C14H10 | Anthracene | 26.388 | 26.700 | -0.312 |
CH3OH | Methyl alcohol | 2.902 | 3.210 | -0.307 |
CH3OH | Methyl alcohol | 2.903 | 3.210 | -0.307 |
HCOOH | Formic acid | 3.012 | 3.319 | -0.307 |
SF6 | Sulfur Hexafluoride | 4.185 | 4.490 | -0.305 |
SF6 | Sulfur Hexafluoride | 4.185 | 4.490 | -0.305 |
HCOOH | Formic acid | 3.014 | 3.319 | -0.305 |
C6H10O | cyclohexanone | 10.762 | 11.061 | -0.298 |
C3F8 | perfluoropropane | 6.232 | 6.525 | -0.293 |
C2H5CN | ethyl cyanide | 5.950 | 6.240 | -0.290 |
CO2 | Carbon dioxide | 2.220 | 2.507 | -0.288 |
CO2 | Carbon dioxide | 2.220 | 2.507 | -0.288 |
CH3OCH3 | Dimethyl ether | 4.876 | 5.160 | -0.284 |
As4 | Arsenic tetramer | 17.016 | 17.293 | -0.277 |
C5H10 | Cyclopentane | 8.893 | 9.170 | -0.276 |
GeF4 | Germanium tetrafluoride | 3.792 | 4.050 | -0.258 |
CH3CH2CHO | Propanal | 6.094 | 6.350 | -0.255 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.797 | 8.049 | -0.252 |
GeF4 | Germanium tetrafluoride | 3.798 | 4.050 | -0.252 |
SiH4 | Silane | 4.527 | 4.777 | -0.251 |
SiH4 | Silane | 4.527 | 4.777 | -0.250 |
N2 | Nitrogen diatomic | 1.461 | 1.710 | -0.249 |
N2 | Nitrogen diatomic | 1.461 | 1.710 | -0.249 |
N2 | Nitrogen diatomic | 1.461 | 1.710 | -0.249 |
CH3COCH2CH3 | 2-Butanone | 7.942 | 8.190 | -0.248 |
Si2H6 | disilane | 9.164 | 9.410 | -0.246 |
C3H7NO | dimethylformamide | 7.564 | 7.809 | -0.245 |
C3H7NO | dimethylformamide | 7.564 | 7.809 | -0.245 |
CH2CHCH2CH2CH3 | 1-pentene | 9.406 | 9.650 | -0.244 |
CH3SOCH3 | Dimethyl sulfoxide | 7.728 | 7.969 | -0.241 |
HF | Hydrogen fluoride | 0.561 | 0.800 | -0.239 |
HCOOH | Formic acid | 3.083 | 3.319 | -0.237 |
C4H6O2 | 2,3-Butanedione | 7.973 | 8.201 | -0.228 |
CH3NH2 | methyl amine | 3.527 | 3.754 | -0.226 |
CH3NH2 | methyl amine | 3.527 | 3.754 | -0.226 |
CH3NH2 | methyl amine | 3.527 | 3.754 | -0.226 |
CH3F | Methyl fluoride | 2.314 | 2.540 | -0.226 |
CH3F | Methyl fluoride | 2.314 | 2.540 | -0.226 |
CO | Carbon monoxide | 1.727 | 1.953 | -0.226 |
CH2CHCH2CH3 | 1-Butene | 7.605 | 7.830 | -0.226 |
CH2CHCH2CH3 | 1-Butene | 7.605 | 7.830 | -0.226 |
Ne | Neon atom | 0.156 | 0.381 | -0.225 |
C6H5Cl | chlorobenzene | 11.638 | 11.861 | -0.223 |
C6H5CHCH2 | Styrene | 14.193 | 14.409 | -0.216 |
CH3CH2CH2CH3 | Butane | 7.818 | 8.020 | -0.202 |
CH2CCH2 | allene | 5.489 | 5.690 | -0.201 |
PH3 | Phosphine | 4.036 | 4.237 | -0.201 |
PH3 | Phosphine | 4.037 | 4.237 | -0.200 |
C6H12 | hex-1-ene | 11.453 | 11.650 | -0.197 |
C5H10O | 3-Pentanone | 9.734 | 9.930 | -0.196 |
HD | Deuterium hydride | 0.605 | 0.791 | -0.185 |
C4H10O | Methyl propyl ether | 8.675 | 8.860 | -0.185 |
CH3CN | Acetonitrile | 4.096 | 4.280 | -0.184 |
B2H6 | Diborane | 4.932 | 5.115 | -0.183 |
B2H6 | Diborane | 4.932 | 5.115 | -0.183 |
H2 | Hydrogen diatomic | 0.605 | 0.787 | -0.182 |
D2 | Deuterium diatomic | 0.605 | 0.783 | -0.178 |
C6H5CH3 | toluene | 11.699 | 11.861 | -0.162 |
C3H8O2 | Methane, dimethoxy- | 7.539 | 7.700 | -0.161 |
FCN | Cyanogen fluoride | 2.394 | 2.550 | -0.156 |
FCN | Cyanogen fluoride | 2.394 | 2.550 | -0.156 |
CH3COCH3 | Acetone | 6.119 | 6.270 | -0.151 |
C5H11N | Piperidine | 10.179 | 10.320 | -0.140 |
CH2CHCH2CH2CH3 | 1-pentene | 9.522 | 9.650 | -0.127 |
CH3CH2CH2CH3 | Butane | 7.893 | 8.020 | -0.127 |
CH3CH(CH3)CH3 | Isobutane | 7.885 | 8.009 | -0.125 |
HCOOC2H5 | Ethyl formate | 6.758 | 6.880 | -0.122 |
CH4 | Methane | 2.328 | 2.448 | -0.120 |
CH4 | Methane | 2.328 | 2.448 | -0.120 |
PF5 | Phosphorus pentafluoride | 3.536 | 3.650 | -0.114 |
He | Helium atom | 0.095 | 0.208 | -0.113 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 17.776 | 17.886 | -0.110 |
C2H6 | Ethane | 4.122 | 4.226 | -0.105 |
C6H15N | triethylamine | 13.285 | 13.380 | -0.095 |
C4H2 | Diacetylene | 6.738 | 6.811 | -0.072 |
C4H2 | Diacetylene | 6.738 | 6.811 | -0.072 |
C4H10O | 1-Butanol | 8.501 | 8.570 | -0.068 |
C3H7OH | 1-Propanol | 6.606 | 6.670 | -0.064 |
C5H11N | Piperidine | 10.258 | 10.320 | -0.061 |
C2H6 | Ethane | 4.168 | 4.226 | -0.059 |
C2H6 | Ethane | 4.168 | 4.226 | -0.058 |
H2+ | Hydrogen cation | 0.414 | 0.469 | -0.055 |
H2+ | Hydrogen cation | 0.414 | 0.469 | -0.055 |
C3H7OH | 1-Propanol | 6.626 | 6.670 | -0.043 |
C3H6O3 | 1,3,5-Trioxane | 7.011 | 7.020 | -0.008 |
C2H5F | fluoroethane | 4.164 | 4.164 | -0.000 |
C4H8O2 | Ethyl acetate | 8.644 | 8.620 | 0.024 |
C4H10O | Ethoxy ethane | 8.770 | 8.730 | 0.041 |
CH3CHO | Acetaldehyde | 4.330 | 4.278 | 0.052 |
CH3CHO | Acetaldehyde | 4.330 | 4.278 | 0.052 |
C3H5Cl | 1-Propene, 3-chloro- | 7.476 | 7.400 | 0.076 |
C3H7ONO | Propyl nitrite | 8.584 | 8.500 | 0.085 |
C9H20 | Nonane | 17.463 | 17.370 | 0.093 |
C6H4Cl2 | 1,3-dichlorobenzene | 13.823 | 13.729 | 0.094 |
C3H8 | Propane | 6.028 | 5.921 | 0.106 |
C3H8 | Propane | 6.028 | 5.921 | 0.107 |
CO | Carbon monoxide | 2.077 | 1.953 | 0.124 |
C3F6 | hexafluoropropene | 5.964 | 5.838 | 0.125 |
C3H2N2 | Malononitrile | 5.942 | 5.790 | 0.153 |
C3H7ONO | Propyl nitrite | 8.687 | 8.500 | 0.187 |
C3H7OC3H7 | di-n-propyl ether | 12.407 | 12.219 | 0.187 |
C7H16 | heptane | 13.593 | 13.371 | 0.223 |
GeH4 | Germane | 4.994 | 4.770 | 0.224 |
GeH4 | Germane | 4.996 | 4.770 | 0.226 |
C10H16 | adamantane | 16.158 | 15.930 | 0.228 |
N2 | Nitrogen diatomic | 1.978 | 1.710 | 0.268 |
C6H5CN | phenyl cyanide | 12.257 | 11.981 | 0.276 |
C8H18 | Octane | 15.523 | 15.239 | 0.283 |
C10H22 | Decane | 19.409 | 19.100 | 0.309 |
C60 | Buckminsterfullerene | 79.316 | 79.000 | 0.316 |
C3H7OC3H7 | di-n-propyl ether | 12.545 | 12.219 | 0.326 |
C6F6 | hexafluorobenzene | 10.262 | 9.580 | 0.682 |
B3N3H6 | borazine | 9.142 | 8.000 | 1.142 |
C12H10 | biphenyl | 20.792 | 19.640 | 1.152 |
C24H12 | Coronene | 44.976 | 42.499 | 2.476 |
C10H8 | Azulene | 18.481 | 15.520 | 2.961 |
CaO | Calcium monoxide | 8.625 | 2.841 | 5.784 |