III.G.11. |
Comparison of polarizabilities for BLYP/6-31+G**
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 8.740 | ||
NaLi | lithium sodium | 31.596 | 39.999 | -8.403 |
NaLi | lithium sodium | 31.596 | 39.999 | -8.403 |
Li | Lithium atom | 20.141 | 24.330 | -4.189 |
Li | Lithium atom | 20.141 | 24.330 | -4.189 |
SiH3Cl | chlorosilane | 5.325 | 9.113 | -3.788 |
ClF3 | Chlorine trifluoride | 4.339 | 7.483 | -3.144 |
Na | Sodium atom | 21.043 | 24.110 | -3.066 |
ClF3 | Chlorine trifluoride | 4.840 | 7.483 | -2.643 |
CH2ClCH2CH3 | Propane, 1-chloro- | 7.550 | 10.000 | -2.450 |
CH2ClCH2CH3 | Propane, 1-chloro- | 7.620 | 10.000 | -2.380 |
CSe2 | Carbon diselenide | 9.561 | 11.269 | -1.708 |
CS2 | Carbon disulfide | 7.155 | 8.749 | -1.594 |
P | Phosphorus atom | 2.234 | 3.630 | -1.396 |
BCl3 | Borane, trichloro- | 7.326 | 8.700 | -1.374 |
HCCCl | Chloroacetylene | 4.756 | 6.070 | -1.314 |
Cl2 | Chlorine diatomic | 3.364 | 4.610 | -1.246 |
C6H5Br | bromobenzene | 13.568 | 14.700 | -1.132 |
AsH3 | Arsine | 4.350 | 5.468 | -1.118 |
AsH3 | Arsine | 4.350 | 5.468 | -1.118 |
H2Se | Hydrogen selenide | 3.657 | 4.770 | -1.114 |
H2Se | Hydrogen selenide | 3.657 | 4.770 | -1.114 |
CH2Cl2 | Methylene chloride | 5.552 | 6.659 | -1.107 |
Cl | Chlorine atom | 1.122 | 2.180 | -1.058 |
Cl | Chlorine atom | 1.122 | 2.180 | -1.058 |
TiCl4 | Titanium tetrachloride | 13.967 | 15.001 | -1.034 |
CH2CHCHCH2 | 1,3-Butadiene | 7.894 | 8.881 | -0.987 |
Si2H6 | disilane | 8.452 | 9.410 | -0.958 |
HBr | hydrogen bromide | 2.664 | 3.616 | -0.952 |
HBr | hydrogen bromide | 2.664 | 3.616 | -0.952 |
SiH4 | Silane | 3.827 | 4.777 | -0.950 |
SiH4 | Silane | 3.827 | 4.777 | -0.950 |
AsCl3 | Arsenous trichloride | 10.458 | 11.370 | -0.912 |
H2S | Hydrogen sulfide | 2.738 | 3.631 | -0.892 |
H2S | Hydrogen sulfide | 2.738 | 3.631 | -0.892 |
CH3Br | methyl bromide | 4.750 | 5.610 | -0.860 |
CH3Br | methyl bromide | 4.750 | 5.610 | -0.860 |
HCl | Hydrogen chloride | 1.658 | 2.515 | -0.857 |
HCl | Hydrogen chloride | 1.658 | 2.515 | -0.857 |
Br2 | Bromine diatomic | 5.587 | 6.431 | -0.844 |
Br2 | Bromine diatomic | 5.587 | 6.431 | -0.844 |
Ar | Argon atom | 0.822 | 1.664 | -0.842 |
Cl2CS | Thiophosgene | 8.740 | 9.573 | -0.833 |
C2H3Br | vinyl bromide | 6.765 | 7.590 | -0.825 |
CH3Cl | Methyl chloride | 3.605 | 4.416 | -0.810 |
CH3Cl | Methyl chloride | 3.606 | 4.416 | -0.810 |
BrCN | Cyanogen bromide | 5.029 | 5.824 | -0.794 |
BrCN | Cyanogen bromide | 5.029 | 5.824 | -0.794 |
CH2Br2 | dibromomethane | 7.926 | 8.680 | -0.754 |
CH2Br2 | dibromomethane | 7.926 | 8.680 | -0.754 |
C2H4S | Thiirane | 6.156 | 6.910 | -0.754 |
PBr3 | Phosphorus tribromide | 13.652 | 14.380 | -0.728 |
CHFCl2 | fluorodichloromethane | 5.906 | 6.611 | -0.705 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.799 | 6.499 | -0.701 |
OCS | Carbonyl sulfide | 4.390 | 5.090 | -0.700 |
CH3SCH3 | Dimethyl sulfide | 6.857 | 7.550 | -0.694 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 9.595 | 10.260 | -0.665 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.836 | 6.499 | -0.663 |
CHBr3 | bromoform | 11.182 | 11.840 | -0.658 |
PH3 | Phosphine | 3.583 | 4.237 | -0.654 |
PH3 | Phosphine | 3.583 | 4.237 | -0.653 |
H | Hydrogen atom | 0.040 | 0.667 | -0.627 |
H | Hydrogen atom | 0.040 | 0.667 | -0.627 |
(CH3)3CC(CH3)3 | tetramethylbutane | 14.990 | 15.610 | -0.620 |
GeCl4 | Germanium Tetrachloride | 11.872 | 12.490 | -0.618 |
CH3CH2SH | ethanethiol | 6.794 | 7.380 | -0.586 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 7.418 | 8.000 | -0.583 |
CH3CHBrCH3 | i-propyl bromide | 9.021 | 9.600 | -0.579 |
CH2FCl | fluorochloromethane | 3.953 | 4.509 | -0.556 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 17.343 | 17.886 | -0.543 |
CH3CCH | propyne | 5.028 | 5.550 | -0.522 |
C2H2 | Acetylene | 2.993 | 3.487 | -0.494 |
CH2ClCH2OH | 2-Chloroethanol | 6.386 | 6.880 | -0.494 |
C6H12 | Cyclohexane | 10.518 | 11.000 | -0.482 |
CH3CH2CH2CN | Butanenitrile | 7.926 | 8.400 | -0.474 |
CHCl3 | Chloroform | 7.656 | 8.129 | -0.473 |
O3 | Ozone | 2.632 | 3.079 | -0.447 |
CH3CH2SH | ethanethiol | 6.934 | 7.380 | -0.446 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 7.968 | 8.401 | -0.433 |
B2H6 | Diborane | 4.684 | 5.115 | -0.431 |
B2H6 | Diborane | 4.684 | 5.115 | -0.431 |
CH2CO | Ketene | 3.973 | 4.400 | -0.426 |
C | Carbon atom | 1.343 | 1.760 | -0.417 |
C | Carbon atom | 1.343 | 1.760 | -0.417 |
HD | Deuterium hydride | 0.374 | 0.791 | -0.417 |
H2 | Hydrogen diatomic | 0.374 | 0.787 | -0.414 |
D2 | Deuterium diatomic | 0.374 | 0.783 | -0.409 |
CH3SH | Methanethiol | 4.786 | 5.186 | -0.401 |
CH3SH | Methanethiol | 4.786 | 5.186 | -0.400 |
CH3CH2OH | Ethanol | 4.717 | 5.112 | -0.396 |
CH3OCH3 | Dimethyl ether | 4.771 | 5.160 | -0.389 |
C2H4 | Ethylene | 3.801 | 4.188 | -0.387 |
C2H4 | Ethylene | 3.802 | 4.188 | -0.386 |
H2O | Water | 1.117 | 1.501 | -0.384 |
H2O | Water | 1.117 | 1.501 | -0.384 |
H2CO | Formaldehyde | 2.391 | 2.770 | -0.378 |
H2CO | Formaldehyde | 2.391 | 2.770 | -0.378 |
CH3CH2CH2CH3 | Butane | 7.643 | 8.020 | -0.377 |
C3H6 | Cyclopropane | 5.264 | 5.640 | -0.376 |
NH3 | Ammonia | 1.728 | 2.103 | -0.375 |
NH3 | Ammonia | 1.728 | 2.103 | -0.375 |
C2H4O | Ethylene oxide | 4.061 | 4.431 | -0.370 |
CHCCH2CH3 | 1-Butyne | 7.048 | 7.410 | -0.362 |
N2H4 | Hydrazine | 3.100 | 3.460 | -0.360 |
CH3OH | Methyl alcohol | 2.850 | 3.210 | -0.360 |
CH3OH | Methyl alcohol | 2.850 | 3.210 | -0.360 |
C2H6 | Ethane | 3.867 | 4.226 | -0.359 |
HCN | Hydrogen cyanide | 2.241 | 2.593 | -0.352 |
C4H10O | Methyl propyl ether | 8.507 | 8.860 | -0.352 |
CH4 | Methane | 2.098 | 2.448 | -0.350 |
CH4 | Methane | 2.099 | 2.448 | -0.349 |
HCN | Hydrogen cyanide | 2.246 | 2.593 | -0.347 |
NH2CH2CH2CH3 | 1-Propanamine | 7.354 | 7.700 | -0.346 |
C2H5Br | Ethyl bromide | 6.938 | 7.280 | -0.343 |
C2H5Br | Ethyl bromide | 6.938 | 7.280 | -0.343 |
C5H10 | Cyclopentane | 8.833 | 9.170 | -0.337 |
CH3CH2CH2CH3 | Butane | 7.689 | 8.020 | -0.331 |
B | Boron atom | 2.699 | 3.030 | -0.331 |
BBr3 | Boron tribromide | 11.021 | 11.351 | -0.330 |
N | Nitrogen atom | 0.771 | 1.100 | -0.329 |
N2O | Nitrous oxide | 2.679 | 2.998 | -0.319 |
C2N2 | Cyanogen | 4.711 | 5.015 | -0.303 |
N2O | Nitrous oxide | 2.695 | 2.998 | -0.303 |
CCl4 | Carbon tetrachloride | 9.702 | 10.002 | -0.301 |
O | Oxygen atom | 0.503 | 0.802 | -0.299 |
CF2Cl2 | difluorodichloromethane | 6.072 | 6.370 | -0.298 |
C2H6 | Ethane | 3.931 | 4.226 | -0.295 |
C2H6 | Ethane | 3.932 | 4.226 | -0.294 |
NO2 | Nitrogen dioxide | 2.625 | 2.910 | -0.285 |
NO2 | Nitrogen dioxide | 2.625 | 2.910 | -0.285 |
CH2F2 | Methane, difluoro- | 2.481 | 2.761 | -0.279 |
CH3F | Methyl fluoride | 2.265 | 2.540 | -0.275 |
CH3F | Methyl fluoride | 2.265 | 2.540 | -0.275 |
CF3Cl | Methane, chlorotrifluoro- | 4.376 | 4.650 | -0.274 |
GeH4 | Germane | 4.503 | 4.770 | -0.267 |
GeH4 | Germane | 4.506 | 4.770 | -0.265 |
C3H8O2 | Methane, dimethoxy- | 7.445 | 7.700 | -0.255 |
CH3NH2 | methyl amine | 3.504 | 3.754 | -0.249 |
CH3NH2 | methyl amine | 3.504 | 3.754 | -0.249 |
CH3NH2 | methyl amine | 3.504 | 3.754 | -0.249 |
CCl3CHO | trichloroacetaldehyde | 10.260 | 10.500 | -0.240 |
CH3CH(CH3)CH3 | Isobutane | 7.775 | 8.009 | -0.234 |
C9H20 | Nonane | 17.137 | 17.370 | -0.233 |
C2H5CN | ethyl cyanide | 6.020 | 6.240 | -0.220 |
O2 | Oxygen diatomic | 1.357 | 1.562 | -0.205 |
CHF2Cl | difluorochloromethane | 4.235 | 4.440 | -0.205 |
O2 | Oxygen diatomic | 1.357 | 1.562 | -0.204 |
C5H10O | 3-Pentanone | 9.729 | 9.930 | -0.200 |
CH2CHCHO | Acrolein | 6.184 | 6.379 | -0.195 |
F | Fluorine atom | 0.362 | 0.557 | -0.195 |
F | Fluorine atom | 0.362 | 0.557 | -0.195 |
CF3Br | Bromotrifluoromethane | 5.456 | 5.650 | -0.194 |
CF3Br | Bromotrifluoromethane | 5.456 | 5.650 | -0.194 |
C2H8N2 | Ethylenediamine | 7.007 | 7.200 | -0.193 |
CH3COCH2CH3 | 2-Butanone | 7.998 | 8.190 | -0.192 |
NO | Nitric oxide | 1.509 | 1.698 | -0.189 |
NO | Nitric oxide | 1.509 | 1.698 | -0.189 |
CH3CH2CHO | Propanal | 6.162 | 6.350 | -0.188 |
As4 | Arsenic tetramer | 17.107 | 17.293 | -0.186 |
C4H10O | 1-Butanol | 8.384 | 8.570 | -0.185 |
HF | Hydrogen fluoride | 0.615 | 0.800 | -0.185 |
CH3CH2COOH | Propanoic Acid | 6.784 | 6.960 | -0.176 |
CH2CHCH3 | Propene | 5.818 | 5.990 | -0.172 |
CO2 | Carbon dioxide | 2.341 | 2.507 | -0.167 |
CO2 | Carbon dioxide | 2.341 | 2.507 | -0.166 |
He | Helium atom | 0.057 | 0.208 | -0.151 |
H2+ | Hydrogen cation | 0.318 | 0.469 | -0.151 |
H2+ | Hydrogen cation | 0.318 | 0.469 | -0.151 |
SO2 | Sulfur dioxide | 3.735 | 3.882 | -0.148 |
C4H10O | Ethoxy ethane | 8.582 | 8.730 | -0.147 |
CH3CN | Acetonitrile | 4.135 | 4.280 | -0.145 |
C3H7OH | 1-Propanol | 6.525 | 6.670 | -0.144 |
CH3CH2CH2Br | n-propyl bromide | 8.926 | 9.070 | -0.144 |
C3H7NO | dimethylformamide | 7.669 | 7.809 | -0.140 |
C3H7NO | dimethylformamide | 7.669 | 7.809 | -0.140 |
C5H8O | Cyclopentanone | 9.120 | 9.250 | -0.129 |
C3H7OH | 1-Propanol | 6.542 | 6.670 | -0.127 |
C2H6O2S | Dimethyl sulfone | 8.283 | 8.401 | -0.118 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.943 | 8.049 | -0.107 |
Ne | Neon atom | 0.280 | 0.381 | -0.101 |
Ne | Neon atom | 0.280 | 0.381 | -0.101 |
CO | Carbon monoxide | 1.856 | 1.953 | -0.098 |
F2 | Fluorine diatomic | 1.064 | 1.160 | -0.097 |
C3H8 | Propane | 5.825 | 5.921 | -0.096 |
C3H8 | Propane | 5.826 | 5.921 | -0.096 |
CHF3 | Methane, trifluoro- | 2.707 | 2.801 | -0.094 |
N2 | Nitrogen diatomic | 1.623 | 1.710 | -0.087 |
N2 | Nitrogen diatomic | 1.623 | 1.710 | -0.087 |
N2 | Nitrogen diatomic | 1.623 | 1.710 | -0.087 |
CH3NO2 | Methane, nitro- | 4.718 | 4.800 | -0.082 |
CH3NO2 | Methane, nitro- | 4.718 | 4.800 | -0.082 |
CH2CHCH2CH2CH3 | 1-pentene | 9.570 | 9.650 | -0.080 |
HCOOH | Formic acid | 3.244 | 3.319 | -0.075 |
HCOOH | Formic acid | 3.246 | 3.319 | -0.073 |
C6H10O | cyclohexanone | 11.001 | 11.061 | -0.060 |
C2H5F | fluoroethane | 4.105 | 4.164 | -0.059 |
C10H22 | Decane | 19.044 | 19.100 | -0.055 |
CHONH2 | formamide | 4.029 | 4.080 | -0.050 |
CHONH2 | formamide | 4.029 | 4.080 | -0.050 |
C4H4O | Furan | 7.182 | 7.230 | -0.048 |
C7H16 | heptane | 13.334 | 13.371 | -0.037 |
C6H12 | hex-1-ene | 11.619 | 11.650 | -0.032 |
CH2CHCH2CH3 | 1-Butene | 7.799 | 7.830 | -0.031 |
CH2CHCH2CH3 | 1-Butene | 7.799 | 7.830 | -0.031 |
FCN | Cyanogen fluoride | 2.524 | 2.550 | -0.026 |
HCOOC2H5 | Ethyl formate | 6.855 | 6.880 | -0.025 |
CH3COCH3 | Acetone | 6.258 | 6.270 | -0.012 |
CH3COCH3 | Acetone | 6.259 | 6.270 | -0.011 |
C8H18 | Octane | 15.232 | 15.239 | -0.007 |
C5H11N | Piperidine | 10.324 | 10.320 | 0.005 |
CH2CHCHO | Acrolein | 6.384 | 6.379 | 0.005 |
CH2CHCHO | Acrolein | 6.385 | 6.379 | 0.005 |
CF3CH2F | 1,1,1,2-tetrafluoroethane | 4.556 | 4.549 | 0.007 |
CH2CCH2 | allene | 5.707 | 5.690 | 0.017 |
HCOOH | Formic acid | 3.345 | 3.319 | 0.025 |
C3H7OC3H7 | di-n-propyl ether | 12.246 | 12.219 | 0.027 |
C4H2 | Diacetylene | 6.851 | 6.811 | 0.040 |
C4H2 | Diacetylene | 6.851 | 6.811 | 0.040 |
NF3 | Nitrogen trifluoride | 2.851 | 2.810 | 0.042 |
C4H6O2 | 2,3-Butanedione | 8.248 | 8.201 | 0.047 |
C6H15N | triethylamine | 13.428 | 13.380 | 0.049 |
C3H7OC3H7 | di-n-propyl ether | 12.279 | 12.219 | 0.059 |
CH2CHCH2CH2CH3 | 1-pentene | 9.709 | 9.650 | 0.059 |
SO3 | Sulfur trioxide | 4.369 | 4.297 | 0.072 |
C5H11N | Piperidine | 10.394 | 10.320 | 0.075 |
C4H8O2 | Ethyl acetate | 8.696 | 8.620 | 0.076 |
N2O4 | Dinitrogen tetroxide | 6.598 | 6.495 | 0.103 |
C6H5F | Fluorobenzene | 10.307 | 10.200 | 0.107 |
CH3SOCH3 | Dimethyl sulfoxide | 8.082 | 7.969 | 0.113 |
C4H5N | Pyrrole | 8.072 | 7.940 | 0.132 |
CF3CHF2 | pentafluoroethane | 4.766 | 4.623 | 0.142 |
CH3CHO | Acetaldehyde | 4.427 | 4.278 | 0.149 |
CH3CHO | Acetaldehyde | 4.427 | 4.278 | 0.149 |
C6H5OCH3 | Anisole | 13.261 | 13.100 | 0.161 |
F2SO | Thionyl Fluoride | 4.093 | 3.927 | 0.166 |
C3H4N2 | 1H-Imidazole | 7.263 | 7.090 | 0.173 |
GeF4 | Germanium tetrafluoride | 4.242 | 4.050 | 0.192 |
GeF4 | Germanium tetrafluoride | 4.247 | 4.050 | 0.197 |
C6H5OH | phenol | 11.181 | 10.909 | 0.272 |
C2F6 | hexafluoroethane | 4.951 | 4.668 | 0.284 |
C3H7ONO | Propyl nitrite | 8.794 | 8.500 | 0.294 |
C6H5CHO | benzaldehyde | 13.098 | 12.800 | 0.298 |
C6H6 | Benzene | 10.261 | 9.959 | 0.302 |
C3H6O3 | 1,3,5-Trioxane | 7.344 | 7.020 | 0.324 |
C3H7ONO | Propyl nitrite | 8.862 | 8.500 | 0.363 |
PF5 | Phosphorus pentafluoride | 4.046 | 3.650 | 0.396 |
CO | Carbon monoxide | 2.378 | 1.953 | 0.425 |
C6H5Cl | chlorobenzene | 12.287 | 11.861 | 0.426 |
SF6 | Sulfur Hexafluoride | 4.917 | 4.490 | 0.427 |
SF6 | Sulfur Hexafluoride | 4.917 | 4.490 | 0.427 |
C3H2N2 | Malononitrile | 6.217 | 5.790 | 0.428 |
C3H5Cl | 1-Propene, 3-chloro- | 7.842 | 7.400 | 0.441 |
C6H5CH3 | toluene | 12.323 | 11.861 | 0.462 |
SeF6 | Selenium hexafluoride | 5.785 | 5.320 | 0.465 |
C10H16 | adamantane | 16.413 | 15.930 | 0.483 |
C3F8 | perfluoropropane | 7.024 | 6.525 | 0.500 |
C6H4O2 | parabenzoquinone | 11.780 | 11.229 | 0.550 |
N2 | Nitrogen diatomic | 2.270 | 1.710 | 0.560 |
C6H5CHCH2 | Styrene | 15.126 | 14.409 | 0.717 |
C6H4Cl2 | 1,3-dichlorobenzene | 14.447 | 13.729 | 0.717 |
C10H8 | naphthalene | 18.153 | 17.400 | 0.753 |
C3F6 | hexafluoropropene | 6.606 | 5.838 | 0.767 |
Be | Beryllium atom | 6.441 | 5.600 | 0.841 |
Be | Beryllium atom | 6.441 | 5.600 | 0.841 |
C16H10 | Pyrene | 30.641 | 29.720 | 0.921 |
C6H5CN | phenyl cyanide | 13.084 | 11.981 | 1.103 |
C14H10 | Anthracene | 27.891 | 26.700 | 1.192 |
B3N3H6 | borazine | 9.238 | 8.000 | 1.238 |
C6F6 | hexafluorobenzene | 10.933 | 9.580 | 1.352 |
C12H10 | biphenyl | 22.146 | 19.640 | 2.505 |
C10H8 | Azulene | 19.779 | 15.520 | 4.259 |
C24H12 | Coronene | 47.146 | 42.499 | 4.646 |
C60 | Buckminsterfullerene | 84.342 | 79.000 | 5.342 |
CaO | Calcium monoxide | 12.136 | 2.841 | 9.296 |
CaO | Calcium monoxide | 12.136 | 2.841 | 9.296 |