III.G.11. |
Comparison of polarizabilities for mPW1PW91/3-21G
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 6.483 | ||
C60 | Buckminsterfullerene | 64.382 | 79.000 | -14.618 |
C16H10 | Pyrene | 23.400 | 29.720 | -6.320 |
C24H12 | Coronene | 36.607 | 42.499 | -5.892 |
C14H10 | Anthracene | 21.133 | 26.700 | -5.567 |
C6H5Br | bromobenzene | 9.315 | 14.700 | -5.385 |
CHBr3 | bromoform | 6.688 | 11.840 | -5.152 |
SiH3Cl | chlorosilane | 4.323 | 9.113 | -4.790 |
TiCl4 | Titanium tetrachloride | 10.282 | 15.001 | -4.718 |
ClF3 | Chlorine trifluoride | 2.827 | 7.483 | -4.656 |
NaLi | lithium sodium | 35.387 | 39.999 | -4.613 |
NaLi | lithium sodium | 35.387 | 39.999 | -4.613 |
BBr3 | Boron tribromide | 7.058 | 11.351 | -4.293 |
CH2ClCH2CH3 | Propane, 1-chloro- | 5.744 | 10.000 | -4.256 |
ClF3 | Chlorine trifluoride | 3.271 | 7.483 | -4.212 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 13.689 | 17.886 | -4.197 |
CSe2 | Carbon diselenide | 7.083 | 11.269 | -4.187 |
CH2ClCH2CH3 | Propane, 1-chloro- | 5.839 | 10.000 | -4.161 |
PBr3 | Phosphorus tribromide | 10.267 | 14.380 | -4.113 |
CH2Br2 | dibromomethane | 4.708 | 8.680 | -3.972 |
CH2Br2 | dibromomethane | 4.708 | 8.680 | -3.972 |
C10H8 | naphthalene | 13.470 | 17.400 | -3.929 |
C10H8 | naphthalene | 13.470 | 17.400 | -3.929 |
(CH3)3CC(CH3)3 | tetramethylbutane | 11.729 | 15.610 | -3.880 |
C10H22 | Decane | 15.353 | 19.100 | -3.746 |
GeCl4 | Germanium Tetrachloride | 8.877 | 12.490 | -3.613 |
C9H20 | Nonane | 13.800 | 17.370 | -3.570 |
HI | Hydrogen iodide | 1.920 | 5.453 | -3.533 |
HI | Hydrogen iodide | 1.920 | 5.453 | -3.533 |
Xe | Xenon atom | 0.524 | 4.005 | -3.481 |
CH3I | methyl iodide | 3.871 | 7.325 | -3.454 |
CH3I | methyl iodide | 3.871 | 7.325 | -3.454 |
BCl3 | Borane, trichloro- | 5.262 | 8.700 | -3.438 |
C6H5CHCH2 | Styrene | 10.989 | 14.409 | -3.421 |
CH3CHBrCH3 | i-propyl bromide | 6.194 | 9.600 | -3.406 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 6.876 | 10.260 | -3.385 |
C12H10 | biphenyl | 16.256 | 19.640 | -3.384 |
C6H5CHO | benzaldehyde | 9.438 | 12.800 | -3.362 |
CCl3CHO | trichloroacetaldehyde | 7.159 | 10.500 | -3.341 |
C6H5OCH3 | Anisole | 9.778 | 13.100 | -3.322 |
C6H4Cl2 | 1,3-dichlorobenzene | 10.414 | 13.729 | -3.315 |
CH2CHCHCH2 | 1,3-Butadiene | 5.566 | 8.881 | -3.315 |
C2H3Br | vinyl bromide | 4.283 | 7.590 | -3.307 |
Br2 | Bromine diatomic | 3.148 | 6.431 | -3.284 |
Br2 | Bromine diatomic | 3.148 | 6.431 | -3.284 |
C6H15N | triethylamine | 10.161 | 13.380 | -3.219 |
CCl4 | Carbon tetrachloride | 6.893 | 10.002 | -3.109 |
Cl2CS | Thiophosgene | 6.492 | 9.573 | -3.081 |
CS2 | Carbon disulfide | 5.677 | 8.749 | -3.072 |
C6H5Cl | chlorobenzene | 8.839 | 11.861 | -3.022 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.414 | 8.401 | -2.986 |
C8H18 | Octane | 12.254 | 15.239 | -2.985 |
AsCl3 | Arsenous trichloride | 8.386 | 11.370 | -2.985 |
C6H5NH2 | aniline | 8.615 | 11.581 | -2.966 |
HCCCl | Chloroacetylene | 3.140 | 6.070 | -2.930 |
C6H5OH | phenol | 7.995 | 10.909 | -2.915 |
CH3CH2CH2Br | n-propyl bromide | 6.199 | 9.070 | -2.871 |
C6H5F | Fluorobenzene | 7.379 | 10.200 | -2.821 |
C6H4O2 | parabenzoquinone | 8.429 | 11.229 | -2.801 |
BrCN | Cyanogen bromide | 3.029 | 5.824 | -2.795 |
BrCN | Cyanogen bromide | 3.029 | 5.824 | -2.795 |
CHCl3 | Chloroform | 5.366 | 8.129 | -2.763 |
C6H5CH3 | toluene | 9.101 | 11.861 | -2.759 |
CH2Cl2 | Methylene chloride | 3.939 | 6.659 | -2.721 |
C6H12 | hex-1-ene | 8.940 | 11.650 | -2.710 |
C10H16 | adamantane | 13.224 | 15.930 | -2.706 |
C7H16 | heptane | 10.708 | 13.371 | -2.662 |
C2H5Br | Ethyl bromide | 4.620 | 7.280 | -2.661 |
C2H5Br | Ethyl bromide | 4.620 | 7.280 | -2.661 |
CF3Br | Bromotrifluoromethane | 2.993 | 5.650 | -2.657 |
CF3Br | Bromotrifluoromethane | 2.993 | 5.650 | -2.657 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.357 | 8.000 | -2.644 |
CH3Br | methyl bromide | 2.982 | 5.610 | -2.628 |
CH3Br | methyl bromide | 2.982 | 5.610 | -2.628 |
C6H6 | Benzene | 7.374 | 9.959 | -2.586 |
C6H12 | Cyclohexane | 8.465 | 11.000 | -2.535 |
CHFCl2 | fluorodichloromethane | 4.078 | 6.611 | -2.532 |
C3H7OC3H7 | di-n-propyl ether | 9.690 | 12.219 | -2.530 |
C4H5N | Pyrrole | 5.417 | 7.940 | -2.522 |
C3F8 | perfluoropropane | 4.023 | 6.525 | -2.501 |
C6H10O | cyclohexanone | 8.560 | 11.061 | -2.501 |
C6H5CN | phenyl cyanide | 9.522 | 11.981 | -2.459 |
HBr | hydrogen bromide | 1.160 | 3.616 | -2.455 |
HBr | hydrogen bromide | 1.160 | 3.616 | -2.455 |
C5H10O | 3-Pentanone | 7.493 | 9.930 | -2.437 |
H2Se | Hydrogen selenide | 2.345 | 4.770 | -2.425 |
H2Se | Hydrogen selenide | 2.345 | 4.770 | -2.425 |
C3H7OC3H7 | di-n-propyl ether | 9.813 | 12.219 | -2.406 |
N2O4 | Dinitrogen tetroxide | 4.107 | 6.495 | -2.388 |
C2H8N2 | Ethylenediamine | 4.826 | 7.200 | -2.374 |
CH2CHCH2CH2CH3 | 1-pentene | 7.289 | 9.650 | -2.361 |
C5H11N | Piperidine | 8.008 | 10.320 | -2.312 |
C4H4O | Furan | 4.922 | 7.230 | -2.308 |
CF2Cl2 | difluorodichloromethane | 4.074 | 6.370 | -2.297 |
CH3CH2CH2CN | Butanenitrile | 6.107 | 8.400 | -2.293 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.229 | 6.499 | -2.271 |
CH2CHCH2CH2CH3 | 1-pentene | 7.395 | 9.650 | -2.255 |
CHCCH2CH3 | 1-Butyne | 5.159 | 7.410 | -2.251 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.252 | 6.499 | -2.247 |
C5H11N | Piperidine | 8.077 | 10.320 | -2.242 |
CH3SCH3 | Dimethyl sulfide | 5.312 | 7.550 | -2.238 |
C4H6O2 | 2,3-Butanedione | 5.983 | 8.201 | -2.217 |
C3H8O2 | Methane, dimethoxy- | 5.484 | 7.700 | -2.216 |
C5H8O | Cyclopentanone | 7.035 | 9.250 | -2.215 |
C3H4N2 | 1H-Imidazole | 4.879 | 7.090 | -2.210 |
NH2CH2CH2CH3 | 1-Propanamine | 5.508 | 7.700 | -2.192 |
CH3CH2SH | ethanethiol | 5.199 | 7.380 | -2.180 |
CH2ClCH2OH | 2-Chloroethanol | 4.705 | 6.880 | -2.175 |
CH3CH2SH | ethanethiol | 5.208 | 7.380 | -2.172 |
C4H10O | Methyl propyl ether | 6.704 | 8.860 | -2.156 |
CH3COCH2CH3 | 2-Butanone | 6.042 | 8.190 | -2.148 |
C3H7NO | dimethylformamide | 5.677 | 7.809 | -2.132 |
C3H7NO | dimethylformamide | 5.677 | 7.809 | -2.132 |
Cl2 | Chlorine diatomic | 2.478 | 4.610 | -2.132 |
C2H4S | Thiirane | 4.789 | 6.910 | -2.120 |
C5H10 | Cyclopentane | 7.052 | 9.170 | -2.117 |
C4H2 | Diacetylene | 4.700 | 6.811 | -2.111 |
C4H2 | Diacetylene | 4.700 | 6.811 | -2.111 |
BeH2 | beryllium dihydride | 2.278 | 4.340 | -2.062 |
Si2H6 | disilane | 7.350 | 9.410 | -2.059 |
CH2CHCHO | Acrolein | 4.321 | 6.379 | -2.059 |
CH3CH2COOH | Propanoic Acid | 4.936 | 6.960 | -2.024 |
SeF6 | Selenium hexafluoride | 3.306 | 5.320 | -2.014 |
C4H8O2 | Ethyl acetate | 6.614 | 8.620 | -2.005 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.048 | 8.049 | -2.001 |
P | Phosphorus atom | 1.632 | 3.630 | -1.998 |
CH2CHCH2CH3 | 1-Butene | 5.850 | 7.830 | -1.980 |
CH2CHCH2CH3 | 1-Butene | 5.850 | 7.830 | -1.980 |
CF3Cl | Methane, chlorotrifluoro- | 2.673 | 4.650 | -1.977 |
C4H10O | 1-Butanol | 6.598 | 8.570 | -1.971 |
AsH3 | Arsine | 3.505 | 5.468 | -1.963 |
AsH3 | Arsine | 3.506 | 5.468 | -1.963 |
C4H10O | Ethoxy ethane | 6.775 | 8.730 | -1.955 |
CH3CCH | propyne | 3.601 | 5.550 | -1.949 |
C2F6 | hexafluoroethane | 2.740 | 4.668 | -1.928 |
C3H7ONO | Propyl nitrite | 6.585 | 8.500 | -1.915 |
CH3CH2CH2CH3 | Butane | 6.107 | 8.020 | -1.913 |
CH2CHCHO | Acrolein | 4.470 | 6.379 | -1.909 |
CH2CHCHO | Acrolein | 4.470 | 6.379 | -1.909 |
CH3CH(CH3)CH3 | Isobutane | 6.106 | 8.009 | -1.903 |
OCS | Carbonyl sulfide | 3.200 | 5.090 | -1.890 |
CH3CH2CH2CH3 | Butane | 6.153 | 8.020 | -1.867 |
C6F6 | hexafluorobenzene | 7.749 | 9.580 | -1.831 |
CF3CHF2 | pentafluoroethane | 2.814 | 4.623 | -1.809 |
C2H6O2S | Dimethyl sulfone | 6.601 | 8.401 | -1.799 |
HCOOC2H5 | Ethyl formate | 5.108 | 6.880 | -1.772 |
CH3SOCH3 | Dimethyl sulfoxide | 6.198 | 7.969 | -1.771 |
C3H7ONO | Propyl nitrite | 6.742 | 8.500 | -1.758 |
C3F6 | hexafluoropropene | 4.083 | 5.838 | -1.756 |
CH3CH2CHO | Propanal | 4.598 | 6.350 | -1.752 |
GeF4 | Germanium tetrafluoride | 2.303 | 4.050 | -1.747 |
GeF4 | Germanium tetrafluoride | 2.304 | 4.050 | -1.746 |
Cl | Chlorine atom | 0.440 | 2.180 | -1.740 |
Cl | Chlorine atom | 0.440 | 2.180 | -1.740 |
CH2CO | Ketene | 2.668 | 4.400 | -1.732 |
CH3Cl | Methyl chloride | 2.689 | 4.416 | -1.727 |
CH2FCl | fluorochloromethane | 2.783 | 4.509 | -1.727 |
CH3Cl | Methyl chloride | 2.690 | 4.416 | -1.726 |
C3H5Cl | 1-Propene, 3-chloro- | 5.679 | 7.400 | -1.722 |
C3H6O3 | 1,3,5-Trioxane | 5.299 | 7.020 | -1.720 |
H2S | Hydrogen sulfide | 1.932 | 3.631 | -1.698 |
H2S | Hydrogen sulfide | 1.933 | 3.631 | -1.698 |
CH2CHCH3 | Propene | 4.311 | 5.990 | -1.679 |
CF3CH2F | 1,1,1,2-tetrafluoroethane | 2.877 | 4.549 | -1.673 |
C2H5CN | ethyl cyanide | 4.574 | 6.240 | -1.666 |
CHF2Cl | difluorochloromethane | 2.779 | 4.440 | -1.661 |
CH3COCH3 | Acetone | 4.612 | 6.270 | -1.658 |
C2N2 | Cyanogen | 3.362 | 5.015 | -1.653 |
C2H2 | Acetylene | 1.873 | 3.487 | -1.614 |
C3H7OH | 1-Propanol | 5.083 | 6.670 | -1.587 |
HCl | Hydrogen chloride | 0.932 | 2.515 | -1.582 |
N2H4 | Hydrazine | 1.878 | 3.460 | -1.582 |
HCl | Hydrogen chloride | 0.933 | 2.515 | -1.582 |
CHONH2 | formamide | 2.498 | 4.080 | -1.581 |
CHONH2 | formamide | 2.499 | 4.080 | -1.581 |
C3H7OH | 1-Propanol | 5.099 | 6.670 | -1.570 |
CH2CCH2 | allene | 4.139 | 5.690 | -1.551 |
CH3SH | Methanethiol | 3.636 | 5.186 | -1.551 |
CH3SH | Methanethiol | 3.636 | 5.186 | -1.550 |
C3H6 | Cyclopropane | 4.093 | 5.640 | -1.547 |
CH3NO2 | Methane, nitro- | 3.284 | 4.800 | -1.516 |
CH3OCH3 | Dimethyl ether | 3.654 | 5.160 | -1.506 |
C2H4 | Ethylene | 2.697 | 4.188 | -1.491 |
C2H4 | Ethylene | 2.698 | 4.188 | -1.490 |
CH3CH2OH | Ethanol | 3.634 | 5.112 | -1.478 |
SiH4 | Silane | 3.304 | 4.777 | -1.473 |
SiH4 | Silane | 3.305 | 4.777 | -1.473 |
Ar | Argon atom | 0.212 | 1.664 | -1.452 |
O3 | Ozone | 1.646 | 3.079 | -1.433 |
N2 | Nitrogen diatomic | 0.321 | 1.710 | -1.389 |
C3H2N2 | Malononitrile | 4.485 | 5.790 | -1.304 |
NO2 | Nitrogen dioxide | 1.613 | 2.910 | -1.297 |
C2H4O | Ethylene oxide | 3.134 | 4.431 | -1.297 |
NO2 | Nitrogen dioxide | 1.614 | 2.910 | -1.297 |
CHF3 | Methane, trifluoro- | 1.524 | 2.801 | -1.277 |
SF6 | Sulfur Hexafluoride | 3.219 | 4.490 | -1.271 |
SF6 | Sulfur Hexafluoride | 3.219 | 4.490 | -1.271 |
HCOOH | Formic acid | 2.054 | 3.319 | -1.265 |
HCOOH | Formic acid | 2.054 | 3.319 | -1.265 |
As4 | Arsenic tetramer | 16.035 | 17.293 | -1.258 |
C3H8 | Propane | 4.664 | 5.921 | -1.257 |
C3H8 | Propane | 4.665 | 5.921 | -1.256 |
N2O | Nitrous oxide | 1.745 | 2.998 | -1.253 |
N2O | Nitrous oxide | 1.745 | 2.998 | -1.253 |
GeH4 | Germane | 3.531 | 4.770 | -1.240 |
SO2 | Sulfur dioxide | 2.643 | 3.882 | -1.239 |
GeH4 | Germane | 3.533 | 4.770 | -1.237 |
PH3 | Phosphine | 3.003 | 4.237 | -1.233 |
PH3 | Phosphine | 3.004 | 4.237 | -1.232 |
CH3NH2 | methyl amine | 2.533 | 3.754 | -1.220 |
CH3NH2 | methyl amine | 2.533 | 3.754 | -1.220 |
CH3NH2 | methyl amine | 2.534 | 3.754 | -1.219 |
HCOOH | Formic acid | 2.102 | 3.319 | -1.217 |
CH3CN | Acetonitrile | 3.072 | 4.280 | -1.208 |
PF5 | Phosphorus pentafluoride | 2.459 | 3.650 | -1.191 |
NH3 | Ammonia | 0.939 | 2.103 | -1.164 |
NH3 | Ammonia | 0.939 | 2.103 | -1.164 |
F2SO | Thionyl Fluoride | 2.766 | 3.927 | -1.161 |
NF3 | Nitrogen trifluoride | 1.657 | 2.810 | -1.152 |
CH2F2 | Methane, difluoro- | 1.613 | 2.761 | -1.148 |
C2H6 | Ethane | 3.130 | 4.226 | -1.097 |
CH3OH | Methyl alcohol | 2.123 | 3.210 | -1.087 |
CH3OH | Methyl alcohol | 2.123 | 3.210 | -1.087 |
CH3CHO | Acetaldehyde | 3.194 | 4.278 | -1.084 |
B2H6 | Diborane | 4.031 | 5.115 | -1.084 |
B2H6 | Diborane | 4.032 | 5.115 | -1.084 |
CH3CHO | Acetaldehyde | 3.195 | 4.278 | -1.083 |
HCN | Hydrogen cyanide | 1.512 | 2.593 | -1.081 |
H2CO | Formaldehyde | 1.689 | 2.770 | -1.081 |
HCN | Hydrogen cyanide | 1.513 | 2.593 | -1.080 |
H2CO | Formaldehyde | 1.690 | 2.770 | -1.080 |
C2H6 | Ethane | 3.194 | 4.226 | -1.032 |
C2H6 | Ethane | 3.194 | 4.226 | -1.032 |
C2H5F | fluoroethane | 3.149 | 4.164 | -1.015 |
B3N3H6 | borazine | 7.016 | 8.000 | -0.985 |
CO2 | Carbon dioxide | 1.526 | 2.507 | -0.982 |
CO2 | Carbon dioxide | 1.526 | 2.507 | -0.982 |
H2O | Water | 0.606 | 1.501 | -0.895 |
H2O | Water | 0.607 | 1.501 | -0.894 |
FCN | Cyanogen fluoride | 1.657 | 2.550 | -0.893 |
CH3F | Methyl fluoride | 1.681 | 2.540 | -0.858 |
CH3F | Methyl fluoride | 1.682 | 2.540 | -0.858 |
B | Boron atom | 2.180 | 3.030 | -0.850 |
SO3 | Sulfur trioxide | 3.449 | 4.297 | -0.848 |
O2 | Oxygen diatomic | 0.719 | 1.562 | -0.843 |
NO | Nitric oxide | 0.879 | 1.698 | -0.819 |
NO | Nitric oxide | 0.879 | 1.698 | -0.819 |
C | Carbon atom | 0.963 | 1.760 | -0.797 |
C | Carbon atom | 0.963 | 1.760 | -0.797 |
O2 | Oxygen diatomic | 0.798 | 1.562 | -0.764 |
O2 | Oxygen diatomic | 0.798 | 1.562 | -0.764 |
N | Nitrogen atom | 0.347 | 1.100 | -0.753 |
CH4 | Methane | 1.707 | 2.448 | -0.741 |
CH4 | Methane | 1.707 | 2.448 | -0.741 |
CO | Carbon monoxide | 1.246 | 1.953 | -0.707 |
N2 | Nitrogen diatomic | 1.022 | 1.710 | -0.688 |
N2 | Nitrogen diatomic | 1.023 | 1.710 | -0.687 |
N2 | Nitrogen diatomic | 1.023 | 1.710 | -0.687 |
F2 | Fluorine diatomic | 0.485 | 1.160 | -0.676 |
O | Oxygen atom | 0.187 | 0.802 | -0.615 |
N | Nitrogen atom | 0.486 | 1.100 | -0.614 |
C10H8 | Azulene | 14.915 | 15.520 | -0.605 |
HF | Hydrogen fluoride | 0.252 | 0.800 | -0.548 |
F | Fluorine atom | 0.068 | 0.557 | -0.489 |
F | Fluorine atom | 0.068 | 0.557 | -0.489 |
CO | Carbon monoxide | 1.488 | 1.953 | -0.465 |
Ne | Neon atom | 0.018 | 0.381 | -0.363 |
Ne | Neon atom | 0.018 | 0.381 | -0.363 |
Li | Lithium atom | 24.403 | 24.330 | 0.073 |
Li | Lithium atom | 24.403 | 24.330 | 0.073 |
Be | Beryllium atom | 6.026 | 5.600 | 0.426 |
Be | Beryllium atom | 6.026 | 5.600 | 0.426 |
Na | Sodium atom | 25.569 | 24.110 | 1.460 |
CaO | Calcium monoxide | 16.483 | 2.841 | 13.642 |
CaO | Calcium monoxide | 16.483 | 2.841 | 13.642 |