III.G.11. |
Comparison of polarizabilities for mPW1PW91/6-311G*
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.395 | ||
C60 | Buckminsterfullerene | 72.955 | 79.000 | -6.045 |
NaLi | lithium sodium | 34.195 | 39.999 | -5.805 |
NaLi | lithium sodium | 34.195 | 39.999 | -5.805 |
ClF3 | Chlorine trifluoride | 2.937 | 7.483 | -4.546 |
SiH3Cl | chlorosilane | 4.821 | 9.113 | -4.292 |
ClF3 | Chlorine trifluoride | 3.533 | 7.483 | -3.950 |
TiCl4 | Titanium tetrachloride | 11.133 | 15.001 | -3.868 |
PBr3 | Phosphorus tribromide | 10.822 | 14.380 | -3.557 |
C6H5Br | bromobenzene | 11.175 | 14.700 | -3.525 |
C16H10 | Pyrene | 26.273 | 29.720 | -3.447 |
CH2ClCH2CH3 | Propane, 1-chloro- | 6.557 | 10.000 | -3.443 |
CH2ClCH2CH3 | Propane, 1-chloro- | 6.615 | 10.000 | -3.385 |
CHBr3 | bromoform | 8.541 | 11.840 | -3.299 |
C14H10 | Anthracene | 23.847 | 26.700 | -2.853 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.047 | 17.886 | -2.839 |
AsCl3 | Arsenous trichloride | 8.726 | 11.370 | -2.644 |
CH2Br2 | dibromomethane | 6.057 | 8.680 | -2.623 |
CH2Br2 | dibromomethane | 6.057 | 8.680 | -2.623 |
CS2 | Carbon disulfide | 6.195 | 8.749 | -2.554 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 7.732 | 10.260 | -2.528 |
CSe2 | Carbon diselenide | 8.753 | 11.269 | -2.517 |
GeCl4 | Germanium Tetrachloride | 9.999 | 12.490 | -2.491 |
CCl4 | Carbon tetrachloride | 7.528 | 10.002 | -2.474 |
Cl2CS | Thiophosgene | 7.124 | 9.573 | -2.449 |
CCl3CHO | trichloroacetaldehyde | 8.055 | 10.500 | -2.445 |
BCl3 | Borane, trichloro- | 6.291 | 8.700 | -2.409 |
BBr3 | Boron tribromide | 8.968 | 11.351 | -2.383 |
CH2CHCHCH2 | 1,3-Butadiene | 6.532 | 8.881 | -2.349 |
HI | Hydrogen iodide | 3.202 | 5.453 | -2.251 |
HI | Hydrogen iodide | 3.202 | 5.453 | -2.251 |
CH2Cl2 | Methylene chloride | 4.412 | 6.659 | -2.247 |
(CH3)3CC(CH3)3 | tetramethylbutane | 13.391 | 15.610 | -2.219 |
Br2 | Bromine diatomic | 4.219 | 6.431 | -2.212 |
Br2 | Bromine diatomic | 4.219 | 6.431 | -2.212 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.205 | 8.401 | -2.196 |
C2H3Br | vinyl bromide | 5.401 | 7.590 | -2.189 |
CHCl3 | Chloroform | 5.947 | 8.129 | -2.183 |
HCCCl | Chloroacetylene | 3.920 | 6.070 | -2.150 |
CH3I | methyl iodide | 5.194 | 7.325 | -2.131 |
CH3I | methyl iodide | 5.194 | 7.325 | -2.131 |
Li | Lithium atom | 22.215 | 24.330 | -2.115 |
Li | Lithium atom | 22.215 | 24.330 | -2.115 |
CHFCl2 | fluorodichloromethane | 4.506 | 6.611 | -2.105 |
CH3CHBrCH3 | i-propyl bromide | 7.544 | 9.600 | -2.056 |
Cl2 | Chlorine diatomic | 2.586 | 4.610 | -2.024 |
C10H8 | naphthalene | 15.407 | 17.400 | -1.993 |
C10H8 | naphthalene | 15.407 | 17.400 | -1.993 |
C6H5OCH3 | Anisole | 11.146 | 13.100 | -1.953 |
C6H5CHO | benzaldehyde | 10.893 | 12.800 | -1.908 |
P | Phosphorus atom | 1.739 | 3.630 | -1.891 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.121 | 8.000 | -1.880 |
CF2Cl2 | difluorodichloromethane | 4.509 | 6.370 | -1.862 |
C9H20 | Nonane | 15.510 | 17.370 | -1.860 |
C10H22 | Decane | 17.239 | 19.100 | -1.860 |
C24H12 | Coronene | 40.645 | 42.499 | -1.854 |
BrCN | Cyanogen bromide | 3.990 | 5.824 | -1.834 |
BrCN | Cyanogen bromide | 3.990 | 5.824 | -1.834 |
N2O4 | Dinitrogen tetroxide | 4.667 | 6.495 | -1.827 |
CH3Br | methyl bromide | 3.784 | 5.610 | -1.826 |
CH3Br | methyl bromide | 3.784 | 5.610 | -1.826 |
C6H15N | triethylamine | 11.604 | 13.380 | -1.775 |
CF3Br | Bromotrifluoromethane | 3.905 | 5.650 | -1.745 |
CF3Br | Bromotrifluoromethane | 3.905 | 5.650 | -1.745 |
BeH2 | beryllium dihydride | 2.596 | 4.340 | -1.745 |
C6H5CHCH2 | Styrene | 12.685 | 14.409 | -1.724 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.796 | 6.499 | -1.704 |
CH3SCH3 | Dimethyl sulfide | 5.856 | 7.550 | -1.694 |
C2H6O2S | Dimethyl sulfone | 6.707 | 8.401 | -1.693 |
HBr | hydrogen bromide | 1.935 | 3.616 | -1.681 |
HBr | hydrogen bromide | 1.935 | 3.616 | -1.681 |
C2H4S | Thiirane | 5.237 | 6.910 | -1.672 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.828 | 6.499 | -1.672 |
C6H4Cl2 | 1,3-dichlorobenzene | 12.061 | 13.729 | -1.669 |
C6H5OH | phenol | 9.267 | 10.909 | -1.642 |
CH3CH2CH2Br | n-propyl bromide | 7.463 | 9.070 | -1.607 |
C6H5F | Fluorobenzene | 8.599 | 10.200 | -1.601 |
C2H5Br | Ethyl bromide | 5.691 | 7.280 | -1.589 |
C2H5Br | Ethyl bromide | 5.691 | 7.280 | -1.589 |
H2Se | Hydrogen selenide | 3.184 | 4.770 | -1.586 |
H2Se | Hydrogen selenide | 3.184 | 4.770 | -1.586 |
C6H5Cl | chlorobenzene | 10.277 | 11.861 | -1.584 |
C3H8O2 | Methane, dimethoxy- | 6.132 | 7.700 | -1.567 |
C3F8 | perfluoropropane | 4.959 | 6.525 | -1.566 |
CH2ClCH2OH | 2-Chloroethanol | 5.316 | 6.880 | -1.565 |
C6H4O2 | parabenzoquinone | 9.678 | 11.229 | -1.551 |
CH3CH2SH | ethanethiol | 5.842 | 7.380 | -1.538 |
CF3Cl | Methane, chlorotrifluoro- | 3.117 | 4.650 | -1.533 |
OCS | Carbonyl sulfide | 3.602 | 5.090 | -1.488 |
C6H12 | Cyclohexane | 9.524 | 11.000 | -1.476 |
C6H12 | hex-1-ene | 10.182 | 11.650 | -1.468 |
As4 | Arsenic tetramer | 15.825 | 17.293 | -1.468 |
Cl | Chlorine atom | 0.721 | 2.180 | -1.459 |
Cl | Chlorine atom | 0.721 | 2.180 | -1.459 |
C2H8N2 | Ethylenediamine | 5.742 | 7.200 | -1.458 |
C4H5N | Pyrrole | 6.487 | 7.940 | -1.453 |
CH3CH2CH2CN | Butanenitrile | 6.949 | 8.400 | -1.451 |
C8H18 | Octane | 13.789 | 15.239 | -1.451 |
CH3CH2SH | ethanethiol | 5.937 | 7.380 | -1.442 |
C6H10O | cyclohexanone | 9.631 | 11.061 | -1.430 |
H2S | Hydrogen sulfide | 2.212 | 3.631 | -1.418 |
H2S | Hydrogen sulfide | 2.213 | 3.631 | -1.417 |
CH2FCl | fluorochloromethane | 3.098 | 4.509 | -1.411 |
C5H10O | 3-Pentanone | 8.537 | 9.930 | -1.393 |
C4H4O | Furan | 5.837 | 7.230 | -1.393 |
CH3Cl | Methyl chloride | 3.028 | 4.416 | -1.388 |
CH3Cl | Methyl chloride | 3.029 | 4.416 | -1.387 |
Si2H6 | disilane | 8.024 | 9.410 | -1.386 |
CHCCH2CH3 | 1-Butyne | 6.024 | 7.410 | -1.386 |
C6H6 | Benzene | 8.594 | 9.959 | -1.366 |
C6H5CH3 | toluene | 10.497 | 11.861 | -1.364 |
CH3SOCH3 | Dimethyl sulfoxide | 6.611 | 7.969 | -1.358 |
C4H10O | Methyl propyl ether | 7.514 | 8.860 | -1.346 |
C3H7OC3H7 | di-n-propyl ether | 10.876 | 12.219 | -1.343 |
NH2CH2CH2CH3 | 1-Propanamine | 6.367 | 7.700 | -1.333 |
C3H7NO | dimethylformamide | 6.497 | 7.809 | -1.313 |
C3H7NO | dimethylformamide | 6.497 | 7.809 | -1.313 |
C5H8O | Cyclopentanone | 7.937 | 9.250 | -1.312 |
CHF2Cl | difluorochloromethane | 3.137 | 4.440 | -1.302 |
CH2CHCHO | Acrolein | 5.081 | 6.379 | -1.298 |
C7H16 | heptane | 12.073 | 13.371 | -1.298 |
C4H6O2 | 2,3-Butanedione | 6.915 | 8.201 | -1.285 |
CH3CCH | propyne | 4.268 | 5.550 | -1.282 |
CH3CH2COOH | Propanoic Acid | 5.679 | 6.960 | -1.281 |
CH2CHCH2CH2CH3 | 1-pentene | 8.373 | 9.650 | -1.277 |
C5H11N | Piperidine | 9.048 | 10.320 | -1.271 |
CH3COCH2CH3 | 2-Butanone | 6.927 | 8.190 | -1.263 |
C3H4N2 | 1H-Imidazole | 5.827 | 7.090 | -1.263 |
C2F6 | hexafluoroethane | 3.415 | 4.668 | -1.253 |
HCl | Hydrogen chloride | 1.263 | 2.515 | -1.251 |
HCl | Hydrogen chloride | 1.263 | 2.515 | -1.251 |
C3H7OC3H7 | di-n-propyl ether | 10.974 | 12.219 | -1.246 |
CF3CHF2 | pentafluoroethane | 3.405 | 4.623 | -1.218 |
SF6 | Sulfur Hexafluoride | 3.274 | 4.490 | -1.216 |
SF6 | Sulfur Hexafluoride | 3.274 | 4.490 | -1.216 |
C5H10 | Cyclopentane | 7.956 | 9.170 | -1.214 |
O3 | Ozone | 1.866 | 3.079 | -1.213 |
C5H11N | Piperidine | 9.117 | 10.320 | -1.203 |
C10H16 | adamantane | 14.740 | 15.930 | -1.190 |
C3H7ONO | Propyl nitrite | 7.312 | 8.500 | -1.188 |
CH2CHCH2CH2CH3 | 1-pentene | 8.463 | 9.650 | -1.187 |
CH2CO | Ketene | 3.231 | 4.400 | -1.169 |
AsH3 | Arsine | 4.300 | 5.468 | -1.168 |
C4H8O2 | Ethyl acetate | 7.453 | 8.620 | -1.167 |
AsH3 | Arsine | 4.301 | 5.468 | -1.167 |
CH3SH | Methanethiol | 4.033 | 5.186 | -1.154 |
CH3SH | Methanethiol | 4.033 | 5.186 | -1.154 |
SeF6 | Selenium hexafluoride | 4.166 | 5.320 | -1.154 |
Ar | Argon atom | 0.520 | 1.664 | -1.144 |
C4H10O | 1-Butanol | 7.426 | 8.570 | -1.143 |
CH2CHCHO | Acrolein | 5.239 | 6.379 | -1.140 |
CH2CHCHO | Acrolein | 5.239 | 6.379 | -1.140 |
CF3CH2F | 1,1,1,2-tetrafluoroethane | 3.409 | 4.549 | -1.140 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.915 | 8.049 | -1.135 |
C4H10O | Ethoxy ethane | 7.597 | 8.730 | -1.133 |
C3H7ONO | Propyl nitrite | 7.380 | 8.500 | -1.119 |
N2H4 | Hydrazine | 2.344 | 3.460 | -1.116 |
HCOOC2H5 | Ethyl formate | 5.781 | 6.880 | -1.099 |
C4H2 | Diacetylene | 5.717 | 6.811 | -1.094 |
C4H2 | Diacetylene | 5.717 | 6.811 | -1.094 |
CH2CHCH2CH3 | 1-Butene | 6.745 | 7.830 | -1.085 |
CH2CHCH2CH3 | 1-Butene | 6.745 | 7.830 | -1.085 |
CH3CH2CH2CH3 | Butane | 6.935 | 8.020 | -1.085 |
C2H2 | Acetylene | 2.409 | 3.487 | -1.078 |
C3H6O3 | 1,3,5-Trioxane | 5.942 | 7.020 | -1.077 |
CH3OCH3 | Dimethyl ether | 4.104 | 5.160 | -1.056 |
CH3CH2CHO | Propanal | 5.299 | 6.350 | -1.051 |
SO2 | Sulfur dioxide | 2.832 | 3.882 | -1.050 |
CH3NO2 | Methane, nitro- | 3.756 | 4.800 | -1.044 |
CH3NO2 | Methane, nitro- | 3.756 | 4.800 | -1.044 |
CH3CH2CH2CH3 | Butane | 6.987 | 8.020 | -1.033 |
C2N2 | Cyanogen | 3.983 | 5.015 | -1.031 |
SiH4 | Silane | 3.749 | 4.777 | -1.028 |
SiH4 | Silane | 3.749 | 4.777 | -1.028 |
CH3CONH2 | Acetamide | 4.650 | 5.670 | -1.019 |
CH3CH(CH3)CH3 | Isobutane | 6.998 | 8.009 | -1.011 |
CH3CH2OH | Ethanol | 4.103 | 5.112 | -1.009 |
CHONH2 | formamide | 3.071 | 4.080 | -1.009 |
CHONH2 | formamide | 3.071 | 4.080 | -1.009 |
NF3 | Nitrogen trifluoride | 1.807 | 2.810 | -1.003 |
C2H5CN | ethyl cyanide | 5.239 | 6.240 | -1.001 |
SO3 | Sulfur trioxide | 3.300 | 4.297 | -0.998 |
C12H10 | biphenyl | 18.643 | 19.640 | -0.997 |
GeF4 | Germanium tetrafluoride | 3.056 | 4.050 | -0.994 |
GeF4 | Germanium tetrafluoride | 3.057 | 4.050 | -0.993 |
C6H5CN | phenyl cyanide | 10.989 | 11.981 | -0.992 |
F2SO | Thionyl Fluoride | 2.942 | 3.927 | -0.985 |
CH2CHCH3 | Propene | 5.005 | 5.990 | -0.984 |
C3H5Cl | 1-Propene, 3-chloro- | 6.419 | 7.400 | -0.981 |
C2H4 | Ethylene | 3.210 | 4.188 | -0.978 |
C2H4 | Ethylene | 3.210 | 4.188 | -0.978 |
NO2 | Nitrogen dioxide | 1.945 | 2.910 | -0.966 |
NO2 | Nitrogen dioxide | 1.945 | 2.910 | -0.965 |
C3F6 | hexafluoropropene | 4.883 | 5.838 | -0.955 |
C3H6 | Cyclopropane | 4.694 | 5.640 | -0.946 |
CH3COCH3 | Acetone | 5.323 | 6.270 | -0.946 |
CH3COCH3 | Acetone | 5.324 | 6.270 | -0.945 |
C2H4O | Ethylene oxide | 3.497 | 4.431 | -0.934 |
C3H7OH | 1-Propanol | 5.744 | 6.670 | -0.926 |
N2O | Nitrous oxide | 2.074 | 2.998 | -0.924 |
C3H7OH | 1-Propanol | 5.753 | 6.670 | -0.917 |
PF5 | Phosphorus pentafluoride | 2.736 | 3.650 | -0.914 |
CHF3 | Methane, trifluoro- | 1.893 | 2.801 | -0.908 |
N2O | Nitrous oxide | 2.119 | 2.998 | -0.878 |
CH2F2 | Methane, difluoro- | 1.886 | 2.761 | -0.875 |
HCOOH | Formic acid | 2.466 | 3.319 | -0.854 |
HCOOH | Formic acid | 2.466 | 3.319 | -0.853 |
PH3 | Phosphine | 3.387 | 4.237 | -0.849 |
PH3 | Phosphine | 3.388 | 4.237 | -0.849 |
CH2CCH2 | allene | 4.873 | 5.690 | -0.817 |
CH3OH | Methyl alcohol | 2.393 | 3.210 | -0.817 |
CH3OH | Methyl alcohol | 2.393 | 3.210 | -0.817 |
HCOOH | Formic acid | 2.506 | 3.319 | -0.813 |
CH3NH2 | methyl amine | 2.961 | 3.754 | -0.793 |
CH3NH2 | methyl amine | 2.961 | 3.754 | -0.793 |
CH3NH2 | methyl amine | 2.961 | 3.754 | -0.793 |
NH3 | Ammonia | 1.314 | 2.103 | -0.789 |
NH3 | Ammonia | 1.314 | 2.103 | -0.789 |
H2CO | Formaldehyde | 1.988 | 2.770 | -0.782 |
H2CO | Formaldehyde | 1.988 | 2.770 | -0.781 |
C6F6 | hexafluorobenzene | 8.847 | 9.580 | -0.733 |
HCN | Hydrogen cyanide | 1.868 | 2.593 | -0.726 |
HCN | Hydrogen cyanide | 1.868 | 2.593 | -0.726 |
H2O | Water | 0.782 | 1.501 | -0.719 |
H2O | Water | 0.783 | 1.501 | -0.718 |
CH3CN | Acetonitrile | 3.570 | 4.280 | -0.710 |
B | Boron atom | 2.324 | 3.030 | -0.706 |
O2 | Oxygen diatomic | 0.890 | 1.562 | -0.672 |
C2H6 | Ethane | 3.562 | 4.226 | -0.665 |
CO2 | Carbon dioxide | 1.851 | 2.507 | -0.656 |
CO2 | Carbon dioxide | 1.851 | 2.507 | -0.656 |
C | Carbon atom | 1.112 | 1.760 | -0.648 |
C | Carbon atom | 1.112 | 1.760 | -0.648 |
CH3F | Methyl fluoride | 1.902 | 2.540 | -0.638 |
CH3F | Methyl fluoride | 1.902 | 2.540 | -0.638 |
N | Nitrogen atom | 0.490 | 1.100 | -0.610 |
C3H8 | Propane | 5.315 | 5.921 | -0.607 |
C3H8 | Propane | 5.315 | 5.921 | -0.607 |
C2H6 | Ethane | 3.631 | 4.226 | -0.595 |
C2H6 | Ethane | 3.632 | 4.226 | -0.594 |
NO | Nitric oxide | 1.107 | 1.698 | -0.591 |
NO | Nitric oxide | 1.108 | 1.698 | -0.590 |
O2 | Oxygen diatomic | 0.972 | 1.562 | -0.589 |
O2 | Oxygen diatomic | 0.973 | 1.562 | -0.589 |
C2H5F | fluoroethane | 3.576 | 4.164 | -0.588 |
C3H2N2 | Malononitrile | 5.230 | 5.790 | -0.560 |
CH3CHO | Acetaldehyde | 3.720 | 4.278 | -0.558 |
CH3CHO | Acetaldehyde | 3.721 | 4.278 | -0.557 |
B2H6 | Diborane | 4.562 | 5.115 | -0.553 |
B2H6 | Diborane | 4.562 | 5.115 | -0.553 |
FCN | Cyanogen fluoride | 2.005 | 2.550 | -0.545 |
F2 | Fluorine diatomic | 0.650 | 1.160 | -0.510 |
CH4 | Methane | 1.950 | 2.448 | -0.498 |
CH4 | Methane | 1.951 | 2.448 | -0.497 |
N | Nitrogen atom | 0.607 | 1.100 | -0.493 |
CO | Carbon monoxide | 1.504 | 1.953 | -0.449 |
HF | Hydrogen fluoride | 0.361 | 0.800 | -0.439 |
N2 | Nitrogen diatomic | 1.280 | 1.710 | -0.430 |
N2 | Nitrogen diatomic | 1.280 | 1.710 | -0.430 |
N2 | Nitrogen diatomic | 1.280 | 1.710 | -0.430 |
F | Fluorine atom | 0.151 | 0.557 | -0.406 |
F | Fluorine atom | 0.151 | 0.557 | -0.406 |
CO | Carbon monoxide | 1.624 | 1.953 | -0.329 |
GeH4 | Germane | 4.446 | 4.770 | -0.324 |
GeH4 | Germane | 4.446 | 4.770 | -0.324 |
Ne | Neon atom | 0.083 | 0.381 | -0.298 |
Ne | Neon atom | 0.083 | 0.381 | -0.298 |
B3N3H6 | borazine | 8.048 | 8.000 | 0.047 |
N2 | Nitrogen diatomic | 2.160 | 1.710 | 0.450 |
Na | Sodium atom | 24.687 | 24.110 | 0.578 |
Be | Beryllium atom | 6.240 | 5.600 | 0.640 |
Be | Beryllium atom | 6.240 | 5.600 | 0.640 |
C10H8 | Azulene | 16.890 | 15.520 | 1.370 |
CaO | Calcium monoxide | 6.064 | 2.841 | 3.223 |
CaO | Calcium monoxide | 6.064 | 2.841 | 3.223 |