III.G.11. |
Comparison of polarizabilities for PBEPBEultrafine/6-31G**
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.432 | ||
NaLi | lithium sodium | 32.275 | 39.999 | -7.725 |
C60 | Buckminsterfullerene | 71.670 | 79.000 | -7.330 |
SiH3Cl | chlorosilane | 4.699 | 9.113 | -4.415 |
ClF3 | Chlorine trifluoride | 3.209 | 7.483 | -4.274 |
ClF3 | Chlorine trifluoride | 3.651 | 7.483 | -3.832 |
CSe2 | Carbon diselenide | 8.351 | 11.269 | -2.918 |
(CH3)3CC(CH3)3 | tetramethylbutane | 13.076 | 15.610 | -2.534 |
BCl3 | Borane, trichloro- | 6.184 | 8.700 | -2.516 |
AsCl3 | Arsenous trichloride | 8.870 | 11.370 | -2.500 |
CS2 | Carbon disulfide | 6.260 | 8.749 | -2.489 |
As4 | Arsenic tetramer | 14.980 | 17.293 | -2.313 |
CCl4 | Carbon tetrachloride | 7.706 | 10.002 | -2.297 |
HCCCl | Chloroacetylene | 3.818 | 6.070 | -2.252 |
C10H8 | naphthalene | 15.176 | 17.400 | -2.224 |
CH2Cl2 | Methylene chloride | 4.493 | 6.659 | -2.166 |
CH2Br2 | dibromomethane | 6.536 | 8.680 | -2.144 |
CHCl3 | Chloroform | 6.082 | 8.129 | -2.048 |
C9H20 | Nonane | 15.343 | 17.370 | -2.028 |
C10H22 | Decane | 17.074 | 19.100 | -2.026 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.388 | 8.401 | -2.013 |
C6H5CHO | benzaldehyde | 10.862 | 12.800 | -1.938 |
Cl2 | Chlorine diatomic | 2.700 | 4.610 | -1.910 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.101 | 8.000 | -1.899 |
P | Phosphorus atom | 1.821 | 3.630 | -1.809 |
C6H4Cl2 | 1,3-dichlorobenzene | 11.968 | 13.729 | -1.761 |
CH3SCH3 | Dimethyl sulfide | 5.813 | 7.550 | -1.737 |
C2H4S | Thiirane | 5.184 | 6.910 | -1.726 |
Br2 | Bromine diatomic | 4.727 | 6.431 | -1.705 |
C4H5N | Pyrrole | 6.251 | 7.940 | -1.688 |
Si2H6 | disilane | 7.728 | 9.410 | -1.682 |
H2Se | Hydrogen selenide | 3.091 | 4.770 | -1.679 |
C6H12 | hex-1-ene | 9.982 | 11.650 | -1.668 |
CH3CH2SH | ethanethiol | 5.728 | 7.380 | -1.652 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.873 | 6.499 | -1.626 |
C6H6 | Benzene | 8.334 | 9.959 | -1.626 |
CH3CH2SH | ethanethiol | 5.777 | 7.380 | -1.602 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.906 | 6.499 | -1.594 |
CH3Br | methyl bromide | 4.017 | 5.610 | -1.593 |
C2H6O2S | Dimethyl sulfone | 6.811 | 8.401 | -1.589 |
BrCN | Cyanogen bromide | 4.237 | 5.824 | -1.586 |
CF2Cl2 | difluorodichloromethane | 4.803 | 6.370 | -1.567 |
C4H4O | Furan | 5.680 | 7.230 | -1.550 |
CHCCH2CH3 | 1-Butyne | 5.866 | 7.410 | -1.544 |
CH2ClCH2OH | 2-Chloroethanol | 5.346 | 6.880 | -1.535 |
CH3CH2CH2CN | Butanenitrile | 6.904 | 8.400 | -1.496 |
AsH3 | Arsine | 3.983 | 5.468 | -1.485 |
N2O4 | Dinitrogen tetroxide | 5.016 | 6.495 | -1.479 |
C2H5Br | Ethyl bromide | 5.808 | 7.280 | -1.472 |
C5H10O | 3-Pentanone | 8.498 | 9.930 | -1.432 |
NH2CH2CH2CH3 | 1-Propanamine | 6.271 | 7.700 | -1.429 |
H2S | Hydrogen sulfide | 2.228 | 3.631 | -1.403 |
H2S | Hydrogen sulfide | 2.228 | 3.631 | -1.403 |
CH3CCH | propyne | 4.148 | 5.550 | -1.402 |
CH3SOCH3 | Dimethyl sulfoxide | 6.577 | 7.969 | -1.392 |
C3H4N2 | 1H-Imidazole | 5.702 | 7.090 | -1.388 |
HBr | hydrogen bromide | 2.234 | 3.616 | -1.382 |
C5H8O | Cyclopentanone | 7.869 | 9.250 | -1.381 |
OCS | Carbonyl sulfide | 3.725 | 5.090 | -1.365 |
CH3Cl | Methyl chloride | 3.057 | 4.416 | -1.359 |
CH3Cl | Methyl chloride | 3.057 | 4.416 | -1.359 |
C4H10O | Methyl propyl ether | 7.504 | 8.860 | -1.356 |
CH2CHCHO | Acrolein | 5.029 | 6.379 | -1.351 |
C4H2 | Diacetylene | 5.504 | 6.811 | -1.306 |
CH2CHCH2CH3 | 1-Butene | 6.545 | 7.830 | -1.285 |
CF3Br | Bromotrifluoromethane | 4.368 | 5.650 | -1.283 |
CH2CO | Ketene | 3.123 | 4.400 | -1.277 |
C2H2 | Acetylene | 2.218 | 3.487 | -1.269 |
C2H2 | Acetylene | 2.218 | 3.487 | -1.268 |
CF3Cl | Methane, chlorotrifluoro- | 3.398 | 4.650 | -1.252 |
SiH4 | Silane | 3.535 | 4.777 | -1.243 |
SiH4 | Silane | 3.535 | 4.777 | -1.242 |
HCl | Hydrogen chloride | 1.289 | 2.515 | -1.226 |
HCl | Hydrogen chloride | 1.289 | 2.515 | -1.226 |
CH2CHCHO | Acrolein | 5.165 | 6.379 | -1.214 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.843 | 8.049 | -1.207 |
CH3CH2CH2CH3 | Butane | 6.829 | 8.020 | -1.191 |
CH3SH | Methanethiol | 4.010 | 5.186 | -1.177 |
CH3SH | Methanethiol | 4.010 | 5.186 | -1.177 |
C4H10O | Ethoxy ethane | 7.567 | 8.730 | -1.163 |
CH2CHCH3 | Propene | 4.836 | 5.990 | -1.154 |
CH2CHCH3 | Propene | 4.837 | 5.990 | -1.153 |
C2H4 | Ethylene | 3.042 | 4.188 | -1.146 |
C2H4 | Ethylene | 3.042 | 4.188 | -1.146 |
O3 | Ozone | 1.955 | 3.079 | -1.124 |
C3H6 | Cyclopropane | 4.538 | 5.640 | -1.102 |
C3H6 | Cyclopropane | 4.538 | 5.640 | -1.102 |
C4H8O2 | Ethyl acetate | 7.531 | 8.620 | -1.089 |
N2H4 | Hydrazine | 2.380 | 3.460 | -1.080 |
PH3 | Phosphine | 3.158 | 4.237 | -1.079 |
PH3 | Phosphine | 3.159 | 4.237 | -1.078 |
CH3CH2CHO | Propanal | 5.273 | 6.350 | -1.077 |
C2H5CN | ethyl cyanide | 5.198 | 6.240 | -1.042 |
CH2CCH2 | allene | 4.649 | 5.690 | -1.041 |
C2N2 | Cyanogen | 3.997 | 5.015 | -1.018 |
CH3COCH3 | Acetone | 5.264 | 6.270 | -1.006 |
CH3CH2OH | Ethanol | 4.107 | 5.112 | -1.006 |
CH3OCH3 | Dimethyl ether | 4.156 | 5.160 | -1.004 |
HCOOC2H5 | Ethyl formate | 5.877 | 6.880 | -1.003 |
CH3NO2 | Methane, nitro- | 3.838 | 4.800 | -0.962 |
C3H7OH | 1-Propanol | 5.712 | 6.670 | -0.958 |
SO2 | Sulfur dioxide | 2.962 | 3.882 | -0.921 |
SO2 | Sulfur dioxide | 2.962 | 3.882 | -0.921 |
C2H4O | Ethylene oxide | 3.522 | 4.431 | -0.908 |
NO2 | Nitrogen dioxide | 2.004 | 2.910 | -0.907 |
NO2 | Nitrogen dioxide | 2.004 | 2.910 | -0.906 |
SeF6 | Selenium hexafluoride | 4.418 | 5.320 | -0.902 |
CF3CHF2 | pentafluoroethane | 3.722 | 4.623 | -0.901 |
C3H6O3 | 1,3,5-Trioxane | 6.134 | 7.020 | -0.886 |
N2O | Nitrous oxide | 2.171 | 2.998 | -0.827 |
N2O | Nitrous oxide | 2.171 | 2.998 | -0.827 |
B2H6 | Diborane | 4.309 | 5.115 | -0.806 |
B2H6 | Diborane | 4.310 | 5.115 | -0.806 |
HCN | Hydrogen cyanide | 1.795 | 2.593 | -0.798 |
HCN | Hydrogen cyanide | 1.795 | 2.593 | -0.798 |
NH3 | Ammonia | 1.312 | 2.103 | -0.790 |
NH3 | Ammonia | 1.312 | 2.103 | -0.790 |
CH3NH2 | methyl amine | 2.970 | 3.754 | -0.783 |
CH3NH2 | methyl amine | 2.970 | 3.754 | -0.783 |
SO3 | Sulfur trioxide | 3.522 | 4.297 | -0.776 |
HCOOH | Formic acid | 2.547 | 3.319 | -0.772 |
HCOOH | Formic acid | 2.548 | 3.319 | -0.772 |
CH3OH | Methyl alcohol | 2.453 | 3.210 | -0.757 |
CH3OH | Methyl alcohol | 2.453 | 3.210 | -0.757 |
C3H8 | Propane | 5.176 | 5.921 | -0.746 |
C3H8 | Propane | 5.176 | 5.921 | -0.746 |
H2CO | Formaldehyde | 2.034 | 2.770 | -0.736 |
H2CO | Formaldehyde | 2.034 | 2.770 | -0.736 |
CH3CN | Acetonitrile | 3.545 | 4.280 | -0.734 |
NF3 | Nitrogen trifluoride | 2.094 | 2.810 | -0.715 |
HCOOH | Formic acid | 2.607 | 3.319 | -0.712 |
CHF3 | Methane, trifluoro- | 2.096 | 2.801 | -0.704 |
SF6 | Sulfur Hexafluoride | 3.786 | 4.490 | -0.704 |
CH2F2 | Methane, difluoro- | 2.060 | 2.761 | -0.700 |
C2H6 | Ethane | 3.541 | 4.226 | -0.685 |
C2H6 | Ethane | 3.541 | 4.226 | -0.685 |
C2H6 | Ethane | 3.541 | 4.226 | -0.685 |
H2O | Water | 0.818 | 1.501 | -0.683 |
H2O | Water | 0.818 | 1.501 | -0.683 |
BF3 | Borane, trifluoro- | 1.795 | 2.420 | -0.625 |
CO2 | Carbon dioxide | 1.908 | 2.507 | -0.599 |
CO2 | Carbon dioxide | 1.908 | 2.507 | -0.599 |
C3F6 | hexafluoropropene | 5.247 | 5.838 | -0.592 |
CH3CHO | Acetaldehyde | 3.697 | 4.278 | -0.581 |
GeF4 | Germanium tetrafluoride | 3.482 | 4.050 | -0.568 |
NO | Nitric oxide | 1.142 | 1.698 | -0.556 |
NO | Nitric oxide | 1.142 | 1.698 | -0.556 |
CH3F | Methyl fluoride | 2.001 | 2.540 | -0.539 |
CH3F | Methyl fluoride | 2.001 | 2.540 | -0.539 |
CH4 | Methane | 1.914 | 2.448 | -0.534 |
CH4 | Methane | 1.914 | 2.448 | -0.534 |
O2 | Oxygen diatomic | 1.034 | 1.562 | -0.528 |
O2 | Oxygen diatomic | 1.034 | 1.562 | -0.528 |
CO | Carbon monoxide | 1.442 | 1.953 | -0.511 |
PF5 | Phosphorus pentafluoride | 3.190 | 3.650 | -0.459 |
GeH4 | Germane | 4.320 | 4.770 | -0.450 |
GeH4 | Germane | 4.320 | 4.770 | -0.450 |
N2 | Nitrogen diatomic | 1.287 | 1.710 | -0.423 |
N2 | Nitrogen diatomic | 1.287 | 1.710 | -0.423 |
N2 | Nitrogen diatomic | 1.287 | 1.710 | -0.423 |
H2 | Hydrogen diatomic | 0.379 | 0.787 | -0.409 |
F2 | Fluorine diatomic | 0.778 | 1.160 | -0.383 |
HF | Hydrogen fluoride | 0.440 | 0.800 | -0.360 |
H2+ | Hydrogen cation | 0.314 | 0.469 | -0.155 |
N2 | Nitrogen diatomic | 1.733 | 1.710 | 0.023 |
C10H8 | Azulene | 16.489 | 15.520 | 0.969 |
K | Potassium atom | 48.210 | 43.400 | 4.810 |
CaO | Calcium monoxide | 11.741 | 2.841 | 8.900 |