III.G.11. |
Comparison of polarizabilities for BLYP/6-311G*
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.908 | ||
NaLi | lithium sodium | 31.348 | 39.999 | -8.651 |
NaLi | lithium sodium | 31.348 | 39.999 | -8.651 |
ClF3 | Chlorine trifluoride | 3.354 | 7.483 | -4.130 |
SiH3Cl | chlorosilane | 5.100 | 9.113 | -4.013 |
Na | Sodium atom | 20.162 | 24.110 | -3.947 |
Li | Lithium atom | 20.436 | 24.330 | -3.894 |
Li | Lithium atom | 20.436 | 24.330 | -3.894 |
ClF3 | Chlorine trifluoride | 3.763 | 7.483 | -3.720 |
CH2ClCH2CH3 | Propane, 1-chloro- | 6.935 | 10.000 | -3.065 |
CH2ClCH2CH3 | Propane, 1-chloro- | 7.010 | 10.000 | -2.990 |
C6H5Br | bromobenzene | 11.716 | 14.700 | -2.984 |
C60 | Buckminsterfullerene | 76.068 | 79.000 | -2.932 |
TiCl4 | Titanium tetrachloride | 12.162 | 15.001 | -2.838 |
CHBr3 | bromoform | 9.225 | 11.840 | -2.615 |
PBr3 | Phosphorus tribromide | 11.908 | 14.380 | -2.472 |
CSe2 | Carbon diselenide | 8.855 | 11.269 | -2.415 |
CS2 | Carbon disulfide | 6.390 | 8.749 | -2.359 |
CH2Br2 | dibromomethane | 6.457 | 8.680 | -2.223 |
CH2Br2 | dibromomethane | 6.457 | 8.680 | -2.223 |
HI | Hydrogen iodide | 3.265 | 5.453 | -2.188 |
HI | Hydrogen iodide | 3.265 | 5.453 | -2.188 |
Br2 | Bromine diatomic | 4.379 | 6.431 | -2.053 |
Br2 | Bromine diatomic | 4.379 | 6.431 | -2.053 |
CH2CHCHCH2 | 1,3-Butadiene | 6.828 | 8.881 | -2.052 |
C16H10 | Pyrene | 27.692 | 29.720 | -2.028 |
HCCCl | Chloroacetylene | 4.047 | 6.070 | -2.023 |
BCl3 | Borane, trichloro- | 6.730 | 8.700 | -1.970 |
C2H3Br | vinyl bromide | 5.634 | 7.590 | -1.956 |
P | Phosphorus atom | 1.682 | 3.630 | -1.948 |
Cl2CS | Thiophosgene | 7.634 | 9.573 | -1.939 |
CH2Cl2 | Methylene chloride | 4.727 | 6.659 | -1.932 |
CH3I | methyl iodide | 5.394 | 7.325 | -1.931 |
CH3I | methyl iodide | 5.394 | 7.325 | -1.931 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 8.372 | 10.260 | -1.888 |
Cl2 | Chlorine diatomic | 2.740 | 4.610 | -1.870 |
BBr3 | Boron tribromide | 9.498 | 11.351 | -1.853 |
AsCl3 | Arsenous trichloride | 9.518 | 11.370 | -1.853 |
CCl4 | Carbon tetrachloride | 8.217 | 10.002 | -1.785 |
CHFCl2 | fluorodichloromethane | 4.877 | 6.611 | -1.733 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.707 | 8.401 | -1.694 |
CHCl3 | Chloroform | 6.453 | 8.129 | -1.677 |
BrCN | Cyanogen bromide | 4.156 | 5.824 | -1.668 |
BrCN | Cyanogen bromide | 4.156 | 5.824 | -1.668 |
CCl3CHO | trichloroacetaldehyde | 8.835 | 10.500 | -1.666 |
CH3Br | methyl bromide | 3.955 | 5.610 | -1.655 |
CH3Br | methyl bromide | 3.955 | 5.610 | -1.655 |
HBr | hydrogen bromide | 1.991 | 3.616 | -1.624 |
HBr | hydrogen bromide | 1.991 | 3.616 | -1.624 |
CH3CHBrCH3 | i-propyl bromide | 7.997 | 9.600 | -1.603 |
C14H10 | Anthracene | 25.192 | 26.700 | -1.508 |
H2Se | Hydrogen selenide | 3.277 | 4.770 | -1.493 |
H2Se | Hydrogen selenide | 3.277 | 4.770 | -1.493 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.508 | 8.000 | -1.492 |
(CH3)3CC(CH3)3 | tetramethylbutane | 14.119 | 15.610 | -1.491 |
CF2Cl2 | difluorodichloromethane | 4.897 | 6.370 | -1.473 |
Cl | Chlorine atom | 0.726 | 2.180 | -1.454 |
Cl | Chlorine atom | 0.726 | 2.180 | -1.454 |
CF3Br | Bromotrifluoromethane | 4.199 | 5.650 | -1.451 |
CF3Br | Bromotrifluoromethane | 4.199 | 5.650 | -1.451 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 16.439 | 17.886 | -1.447 |
GeCl4 | Germanium Tetrachloride | 11.062 | 12.490 | -1.428 |
C2H4S | Thiirane | 5.493 | 6.910 | -1.417 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.122 | 6.499 | -1.377 |
OCS | Carbonyl sulfide | 3.726 | 5.090 | -1.364 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.150 | 6.499 | -1.350 |
CH3SCH3 | Dimethyl sulfide | 6.202 | 7.550 | -1.348 |
C6H5OCH3 | Anisole | 11.775 | 13.100 | -1.325 |
C6H5CHO | benzaldehyde | 11.500 | 12.800 | -1.301 |
H2S | Hydrogen sulfide | 2.332 | 3.631 | -1.298 |
H2S | Hydrogen sulfide | 2.332 | 3.631 | -1.298 |
C2H5Br | Ethyl bromide | 6.005 | 7.280 | -1.275 |
C2H5Br | Ethyl bromide | 6.005 | 7.280 | -1.275 |
CF3Cl | Methane, chlorotrifluoro- | 3.377 | 4.650 | -1.273 |
N2O4 | Dinitrogen tetroxide | 5.222 | 6.495 | -1.273 |
C10H8 | naphthalene | 16.139 | 17.400 | -1.261 |
CH3Cl | Methyl chloride | 3.184 | 4.416 | -1.231 |
CH3Cl | Methyl chloride | 3.185 | 4.416 | -1.231 |
C6H5F | Fluorobenzene | 8.979 | 10.200 | -1.221 |
CH2ClCH2OH | 2-Chloroethanol | 5.668 | 6.880 | -1.212 |
CH3CH2SH | ethanethiol | 6.177 | 7.380 | -1.203 |
CH2FCl | fluorochloromethane | 3.314 | 4.509 | -1.195 |
HCl | Hydrogen chloride | 1.322 | 2.515 | -1.193 |
HCl | Hydrogen chloride | 1.322 | 2.515 | -1.193 |
C4H5N | Pyrrole | 6.752 | 7.940 | -1.188 |
C6H5OH | phenol | 9.724 | 10.909 | -1.185 |
CH3CH2CH2Br | n-propyl bromide | 7.903 | 9.070 | -1.167 |
O3 | Ozone | 1.921 | 3.079 | -1.158 |
C4H4O | Furan | 6.086 | 7.230 | -1.144 |
Ar | Argon atom | 0.525 | 1.664 | -1.139 |
C3F8 | perfluoropropane | 5.399 | 6.525 | -1.126 |
CH3CCH | propyne | 4.432 | 5.550 | -1.118 |
CH3CH2CH2CN | Butanenitrile | 7.295 | 8.400 | -1.105 |
CHCCH2CH3 | 1-Butyne | 6.310 | 7.410 | -1.100 |
C6H5Cl | chlorobenzene | 10.774 | 11.861 | -1.086 |
CH3CH2SH | ethanethiol | 6.303 | 7.380 | -1.077 |
CH2CO | Ketene | 3.336 | 4.400 | -1.063 |
C2H6O2S | Dimethyl sulfone | 7.340 | 8.401 | -1.061 |
C6H5CHCH2 | Styrene | 13.353 | 14.409 | -1.056 |
C6H4O2 | parabenzoquinone | 10.177 | 11.229 | -1.052 |
CHF2Cl | difluorochloromethane | 3.389 | 4.440 | -1.050 |
C2H8N2 | Ethylenediamine | 6.163 | 7.200 | -1.037 |
C2H2 | Acetylene | 2.455 | 3.487 | -1.032 |
C6H6 | Benzene | 8.929 | 9.959 | -1.031 |
AsH3 | Arsine | 4.453 | 5.468 | -1.016 |
AsH3 | Arsine | 4.453 | 5.468 | -1.015 |
CH2CHCHO | Acrolein | 5.367 | 6.379 | -1.012 |
C6H12 | Cyclohexane | 10.009 | 11.000 | -0.991 |
C6H4Cl2 | 1,3-dichlorobenzene | 12.743 | 13.729 | -0.986 |
C3H4N2 | 1H-Imidazole | 6.116 | 7.090 | -0.974 |
Si2H6 | disilane | 8.441 | 9.410 | -0.968 |
C9H20 | Nonane | 16.412 | 17.370 | -0.959 |
C2F6 | hexafluoroethane | 3.717 | 4.668 | -0.951 |
N2H4 | Hydrazine | 2.512 | 3.460 | -0.949 |
NH2CH2CH2CH3 | 1-Propanamine | 6.762 | 7.700 | -0.938 |
C6H12 | hex-1-ene | 10.714 | 11.650 | -0.936 |
C6H15N | triethylamine | 12.448 | 13.380 | -0.932 |
CH3SH | Methanethiol | 4.256 | 5.186 | -0.930 |
CH3SH | Methanethiol | 4.256 | 5.186 | -0.930 |
CF3CHF2 | pentafluoroethane | 3.694 | 4.623 | -0.929 |
NO2 | Nitrogen dioxide | 1.993 | 2.910 | -0.918 |
NO2 | Nitrogen dioxide | 1.993 | 2.910 | -0.918 |
SO2 | Sulfur dioxide | 2.975 | 3.882 | -0.907 |
C6H5CH3 | toluene | 10.966 | 11.861 | -0.895 |
CH3CH2COOH | Propanoic Acid | 6.073 | 6.960 | -0.887 |
C2H4 | Ethylene | 3.303 | 4.188 | -0.884 |
C2H4 | Ethylene | 3.303 | 4.188 | -0.884 |
C2N2 | Cyanogen | 4.136 | 5.015 | -0.879 |
CH2CHCHO | Acrolein | 5.505 | 6.379 | -0.874 |
CH2CHCHO | Acrolein | 5.505 | 6.379 | -0.874 |
C4H2 | Diacetylene | 5.938 | 6.811 | -0.873 |
C4H2 | Diacetylene | 5.938 | 6.811 | -0.873 |
CF3CH2F | 1,1,1,2-tetrafluoroethane | 3.678 | 4.549 | -0.872 |
C5H10O | 3-Pentanone | 9.061 | 9.930 | -0.869 |
CH2CHCH2CH2CH3 | 1-pentene | 8.783 | 9.650 | -0.867 |
SiH4 | Silane | 3.912 | 4.777 | -0.866 |
SiH4 | Silane | 3.912 | 4.777 | -0.865 |
C5H8O | Cyclopentanone | 8.387 | 9.250 | -0.863 |
C3H7NO | dimethylformamide | 6.949 | 7.809 | -0.861 |
C3H7NO | dimethylformamide | 6.949 | 7.809 | -0.861 |
C3H8O2 | Methane, dimethoxy- | 6.840 | 7.700 | -0.859 |
C6H10O | cyclohexanone | 10.203 | 11.061 | -0.858 |
As4 | Arsenic tetramer | 16.443 | 17.293 | -0.850 |
C10H22 | Decane | 18.252 | 19.100 | -0.847 |
C4H10O | Methyl propyl ether | 8.017 | 8.860 | -0.843 |
CH3COCH2CH3 | 2-Butanone | 7.362 | 8.190 | -0.828 |
C4H6O2 | 2,3-Butanedione | 7.377 | 8.201 | -0.824 |
N2O | Nitrous oxide | 2.180 | 2.998 | -0.817 |
N2O | Nitrous oxide | 2.182 | 2.998 | -0.816 |
CH3NO2 | Methane, nitro- | 3.986 | 4.800 | -0.814 |
CH3NO2 | Methane, nitro- | 3.986 | 4.800 | -0.814 |
C5H10 | Cyclopentane | 8.361 | 9.170 | -0.809 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.261 | 8.049 | -0.789 |
CH2CHCH3 | Propene | 5.209 | 5.990 | -0.781 |
NF3 | Nitrogen trifluoride | 2.041 | 2.810 | -0.769 |
CH2CHCH2CH3 | 1-Butene | 7.064 | 7.830 | -0.766 |
CH2CHCH2CH3 | 1-Butene | 7.064 | 7.830 | -0.766 |
CH2CHCH2CH2CH3 | 1-pentene | 8.884 | 9.650 | -0.765 |
CH3OCH3 | Dimethyl ether | 4.396 | 5.160 | -0.764 |
B | Boron atom | 2.274 | 3.030 | -0.756 |
C2H5CN | ethyl cyanide | 5.484 | 6.240 | -0.756 |
CHF3 | Methane, trifluoro- | 2.045 | 2.801 | -0.756 |
CH3SOCH3 | Dimethyl sulfoxide | 7.214 | 7.969 | -0.755 |
CH3CH2OH | Ethanol | 4.361 | 5.112 | -0.752 |
C3H6 | Cyclopropane | 4.891 | 5.640 | -0.749 |
CHONH2 | formamide | 3.335 | 4.080 | -0.745 |
CHONH2 | formamide | 3.335 | 4.080 | -0.745 |
CH2F2 | Methane, difluoro- | 2.020 | 2.761 | -0.741 |
C2H4O | Ethylene oxide | 3.690 | 4.431 | -0.741 |
CH3CH2CH2CH3 | Butane | 7.288 | 8.020 | -0.732 |
CH3CH2CHO | Propanal | 5.622 | 6.350 | -0.727 |
SO3 | Sulfur trioxide | 3.577 | 4.297 | -0.720 |
SF6 | Sulfur Hexafluoride | 3.772 | 4.490 | -0.718 |
SF6 | Sulfur Hexafluoride | 3.772 | 4.490 | -0.718 |
C5H11N | Piperidine | 9.605 | 10.320 | -0.714 |
F2SO | Thionyl Fluoride | 3.215 | 3.927 | -0.711 |
NH3 | Ammonia | 1.399 | 2.103 | -0.704 |
NH3 | Ammonia | 1.400 | 2.103 | -0.703 |
C | Carbon atom | 1.069 | 1.760 | -0.691 |
C | Carbon atom | 1.069 | 1.760 | -0.691 |
C4H10O | 1-Butanol | 7.881 | 8.570 | -0.688 |
HCOOC2H5 | Ethyl formate | 6.194 | 6.880 | -0.686 |
HCN | Hydrogen cyanide | 1.917 | 2.593 | -0.676 |
HCN | Hydrogen cyanide | 1.921 | 2.593 | -0.673 |
CH3CH2CH2CH3 | Butane | 7.351 | 8.020 | -0.669 |
PH3 | Phosphine | 3.568 | 4.237 | -0.668 |
PH3 | Phosphine | 3.569 | 4.237 | -0.667 |
CH2CCH2 | allene | 5.024 | 5.690 | -0.666 |
CH3OH | Methyl alcohol | 2.544 | 3.210 | -0.665 |
CH3OH | Methyl alcohol | 2.544 | 3.210 | -0.665 |
H2CO | Formaldehyde | 2.105 | 2.770 | -0.665 |
H2CO | Formaldehyde | 2.106 | 2.770 | -0.664 |
C8H18 | Octane | 14.576 | 15.239 | -0.663 |
H2O | Water | 0.842 | 1.501 | -0.659 |
H2O | Water | 0.842 | 1.501 | -0.659 |
HCOOH | Formic acid | 2.662 | 3.319 | -0.658 |
HCOOH | Formic acid | 2.664 | 3.319 | -0.655 |
CH3CH(CH3)CH3 | Isobutane | 7.362 | 8.009 | -0.648 |
C3H7OC3H7 | di-n-propyl ether | 11.582 | 12.219 | -0.638 |
C4H8O2 | Ethyl acetate | 7.990 | 8.620 | -0.630 |
C7H16 | heptane | 12.750 | 13.371 | -0.620 |
CH3NH2 | methyl amine | 3.138 | 3.754 | -0.615 |
CH3NH2 | methyl amine | 3.138 | 3.754 | -0.615 |
CH3NH2 | methyl amine | 3.139 | 3.754 | -0.615 |
GeF4 | Germanium tetrafluoride | 3.436 | 4.050 | -0.614 |
GeF4 | Germanium tetrafluoride | 3.438 | 4.050 | -0.611 |
C3H6O3 | 1,3,5-Trioxane | 6.410 | 7.020 | -0.609 |
C4H10O | Ethoxy ethane | 8.122 | 8.730 | -0.608 |
CH3COCH3 | Acetone | 5.669 | 6.270 | -0.601 |
CH3COCH3 | Acetone | 5.670 | 6.270 | -0.600 |
HCOOH | Formic acid | 2.720 | 3.319 | -0.599 |
PF5 | Phosphorus pentafluoride | 3.055 | 3.650 | -0.594 |
O2 | Oxygen diatomic | 0.979 | 1.562 | -0.583 |
O2 | Oxygen diatomic | 0.979 | 1.562 | -0.583 |
C3H7OH | 1-Propanol | 6.088 | 6.670 | -0.581 |
CO2 | Carbon dioxide | 1.935 | 2.507 | -0.572 |
CO2 | Carbon dioxide | 1.935 | 2.507 | -0.572 |
C3H5Cl | 1-Propene, 3-chloro- | 6.828 | 7.400 | -0.572 |
NO | Nitric oxide | 1.126 | 1.698 | -0.572 |
NO | Nitric oxide | 1.126 | 1.698 | -0.572 |
CH3CN | Acetonitrile | 3.713 | 4.280 | -0.567 |
C3H7OH | 1-Propanol | 6.104 | 6.670 | -0.566 |
C3F6 | hexafluoropropene | 5.279 | 5.838 | -0.560 |
SeF6 | Selenium hexafluoride | 4.782 | 5.320 | -0.538 |
CH3F | Methyl fluoride | 2.012 | 2.540 | -0.528 |
CH3F | Methyl fluoride | 2.012 | 2.540 | -0.528 |
N | Nitrogen atom | 0.573 | 1.100 | -0.527 |
O | Oxygen atom | 0.286 | 0.802 | -0.516 |
C3H7OC3H7 | di-n-propyl ether | 11.707 | 12.219 | -0.513 |
C2H6 | Ethane | 3.726 | 4.226 | -0.500 |
C3H7ONO | Propyl nitrite | 8.006 | 8.500 | -0.494 |
F2 | Fluorine diatomic | 0.671 | 1.160 | -0.489 |
C6H5CN | phenyl cyanide | 11.507 | 11.981 | -0.474 |
FCN | Cyanogen fluoride | 2.095 | 2.550 | -0.455 |
C2H6 | Ethane | 3.800 | 4.226 | -0.426 |
C2H6 | Ethane | 3.800 | 4.226 | -0.426 |
CO | Carbon monoxide | 1.536 | 1.953 | -0.417 |
C3H7ONO | Propyl nitrite | 8.084 | 8.500 | -0.416 |
HF | Hydrogen fluoride | 0.384 | 0.800 | -0.416 |
CH4 | Methane | 2.034 | 2.448 | -0.414 |
CH4 | Methane | 2.035 | 2.448 | -0.413 |
N2 | Nitrogen diatomic | 1.299 | 1.710 | -0.411 |
N2 | Nitrogen diatomic | 1.299 | 1.710 | -0.411 |
N2 | Nitrogen diatomic | 1.299 | 1.710 | -0.411 |
F | Fluorine atom | 0.152 | 0.557 | -0.405 |
F | Fluorine atom | 0.152 | 0.557 | -0.405 |
C10H16 | adamantane | 15.532 | 15.930 | -0.398 |
B2H6 | Diborane | 4.725 | 5.115 | -0.391 |
B2H6 | Diborane | 4.725 | 5.115 | -0.390 |
C2H5F | fluoroethane | 3.789 | 4.164 | -0.375 |
C3H2N2 | Malononitrile | 5.445 | 5.790 | -0.345 |
C3H8 | Propane | 5.580 | 5.921 | -0.342 |
C3H8 | Propane | 5.580 | 5.921 | -0.341 |
CH3CHO | Acetaldehyde | 3.969 | 4.278 | -0.310 |
CH3CHO | Acetaldehyde | 3.969 | 4.278 | -0.309 |
Ne | Neon atom | 0.083 | 0.381 | -0.298 |
Ne | Neon atom | 0.083 | 0.381 | -0.298 |
C6F6 | hexafluorobenzene | 9.455 | 9.580 | -0.125 |
CO | Carbon monoxide | 1.837 | 1.953 | -0.116 |
GeH4 | Germane | 4.662 | 4.770 | -0.108 |
GeH4 | Germane | 4.664 | 4.770 | -0.106 |
C12H10 | biphenyl | 19.669 | 19.640 | 0.029 |
N2 | Nitrogen diatomic | 1.833 | 1.710 | 0.123 |
Be | Beryllium atom | 6.127 | 5.600 | 0.527 |
Be | Beryllium atom | 6.127 | 5.600 | 0.527 |
B3N3H6 | borazine | 8.567 | 8.000 | 0.567 |
C24H12 | Coronene | 43.220 | 42.499 | 0.721 |
C10H8 | Azulene | 17.527 | 15.520 | 2.007 |
CaO | Calcium monoxide | 7.956 | 2.841 | 5.115 |
CaO | Calcium monoxide | 7.956 | 2.841 | 5.115 |