III.G.11. |
Comparison of polarizabilities for TPSSh/6-31G
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.087 | ||
C60 | Buckminsterfullerene | 69.323 | 79.000 | -9.677 |
NaLi | lithium sodium | 34.324 | 39.999 | -5.676 |
SiH3Cl | chlorosilane | 4.514 | 9.113 | -4.600 |
ClF3 | Chlorine trifluoride | 3.415 | 7.483 | -4.069 |
CSe2 | Carbon diselenide | 7.248 | 11.269 | -4.021 |
ClF3 | Chlorine trifluoride | 3.746 | 7.483 | -3.738 |
CH2Br2 | dibromomethane | 5.014 | 8.680 | -3.666 |
Br2 | Bromine diatomic | 3.292 | 6.431 | -3.140 |
(CH3)3CC(CH3)3 | tetramethylbutane | 12.532 | 15.610 | -3.078 |
BCl3 | Borane, trichloro- | 5.674 | 8.700 | -3.026 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.896 | 17.886 | -2.989 |
C10H8 | naphthalene | 14.495 | 17.400 | -2.905 |
C10H22 | Decane | 16.275 | 19.100 | -2.825 |
CS2 | Carbon disulfide | 5.987 | 8.749 | -2.761 |
C9H20 | Nonane | 14.631 | 17.370 | -2.739 |
AsCl3 | Arsenous trichloride | 8.721 | 11.370 | -2.650 |
HCCCl | Chloroacetylene | 3.425 | 6.070 | -2.645 |
CCl4 | Carbon tetrachloride | 7.376 | 10.002 | -2.627 |
C6H4Cl2 | 1,3-dichlorobenzene | 11.241 | 13.729 | -2.488 |
CH2Cl2 | Methylene chloride | 4.176 | 6.659 | -2.484 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.918 | 8.401 | -2.483 |
CH3Br | methyl bromide | 3.170 | 5.610 | -2.440 |
BrCN | Cyanogen bromide | 3.392 | 5.824 | -2.432 |
C6H5CHO | benzaldehyde | 10.373 | 12.800 | -2.427 |
CHCl3 | Chloroform | 5.722 | 8.129 | -2.407 |
HBr | hydrogen bromide | 1.218 | 3.616 | -2.398 |
H2Se | Hydrogen selenide | 2.417 | 4.770 | -2.353 |
C2H5Br | Ethyl bromide | 4.945 | 7.280 | -2.335 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.700 | 8.000 | -2.300 |
CF3Br | Bromotrifluoromethane | 3.426 | 5.650 | -2.224 |
C6H12 | hex-1-ene | 9.533 | 11.650 | -2.117 |
BeH2 | beryllium dihydride | 2.248 | 4.340 | -2.092 |
Cl2 | Chlorine diatomic | 2.531 | 4.610 | -2.079 |
C4H5N | Pyrrole | 5.926 | 7.940 | -2.014 |
C6H6 | Benzene | 7.956 | 9.959 | -2.003 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.536 | 6.499 | -1.963 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.538 | 6.499 | -1.962 |
Si2H6 | disilane | 7.465 | 9.410 | -1.945 |
CF2Cl2 | difluorodichloromethane | 4.433 | 6.370 | -1.937 |
CH3SCH3 | Dimethyl sulfide | 5.655 | 7.550 | -1.895 |
CHCCH2CH3 | 1-Butyne | 5.543 | 7.410 | -1.867 |
C5H10O | 3-Pentanone | 8.078 | 9.930 | -1.852 |
CH2ClCH2OH | 2-Chloroethanol | 5.032 | 6.880 | -1.849 |
C2H4S | Thiirane | 5.070 | 6.910 | -1.840 |
C4H4O | Furan | 5.395 | 7.230 | -1.835 |
P | Phosphorus atom | 1.804 | 3.630 | -1.826 |
CH3CH2SH | ethanethiol | 5.562 | 7.380 | -1.818 |
AsH3 | Arsine | 3.656 | 5.468 | -1.812 |
CH3CH2CH2CN | Butanenitrile | 6.602 | 8.400 | -1.798 |
CH3CH2SH | ethanethiol | 5.587 | 7.380 | -1.793 |
NH2CH2CH2CH3 | 1-Propanamine | 5.916 | 7.700 | -1.783 |
C5H8O | Cyclopentanone | 7.547 | 9.250 | -1.702 |
C4H10O | Methyl propyl ether | 7.171 | 8.860 | -1.688 |
C3H4N2 | 1H-Imidazole | 5.420 | 7.090 | -1.670 |
CH3CCH | propyne | 3.884 | 5.550 | -1.666 |
C4H2 | Diacetylene | 5.148 | 6.811 | -1.663 |
N2 | Nitrogen diatomic | 0.063 | 1.710 | -1.647 |
CF3Cl | Methane, chlorotrifluoro- | 3.041 | 4.650 | -1.609 |
CH2CHCHO | Acrolein | 4.783 | 6.379 | -1.596 |
CH3Cl | Methyl chloride | 2.831 | 4.416 | -1.585 |
CH3Cl | Methyl chloride | 2.833 | 4.416 | -1.583 |
CH2CHCH2CH3 | 1-Butene | 6.256 | 7.830 | -1.574 |
H2S | Hydrogen sulfide | 2.087 | 3.631 | -1.543 |
H2S | Hydrogen sulfide | 2.089 | 3.631 | -1.542 |
OCS | Carbonyl sulfide | 3.553 | 5.090 | -1.537 |
N2O4 | Dinitrogen tetroxide | 4.984 | 6.495 | -1.511 |
HCl | Hydrogen chloride | 1.013 | 2.515 | -1.501 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.551 | 8.049 | -1.498 |
C4H10O | Ethoxy ethane | 7.239 | 8.730 | -1.491 |
CH3CH2CH2CH3 | Butane | 6.537 | 8.020 | -1.483 |
CH2CHCHO | Acrolein | 4.952 | 6.379 | -1.427 |
C4H8O2 | Ethyl acetate | 7.193 | 8.620 | -1.426 |
C2H2 | Acetylene | 2.061 | 3.487 | -1.426 |
CH2CO | Ketene | 2.984 | 4.400 | -1.415 |
SiH4 | Silane | 3.386 | 4.777 | -1.392 |
SiH4 | Silane | 3.388 | 4.777 | -1.390 |
N2H4 | Hydrazine | 2.074 | 3.460 | -1.386 |
CH2CHCH3 | Propene | 4.614 | 5.990 | -1.376 |
CH3CH2CHO | Propanal | 4.994 | 6.350 | -1.356 |
As4 | Arsenic tetramer | 15.944 | 17.293 | -1.349 |
CF3CHF2 | pentafluoroethane | 3.304 | 4.623 | -1.320 |
CH3SH | Methanethiol | 3.883 | 5.186 | -1.304 |
CH3SH | Methanethiol | 3.886 | 5.186 | -1.301 |
C2H4 | Ethylene | 2.900 | 4.188 | -1.288 |
CH3SOCH3 | Dimethyl sulfoxide | 6.688 | 7.969 | -1.281 |
HCOOC2H5 | Ethyl formate | 5.600 | 6.880 | -1.280 |
C3H6 | Cyclopropane | 4.361 | 5.640 | -1.279 |
C2H5CN | ethyl cyanide | 4.970 | 6.240 | -1.270 |
CH3COCH3 | Acetone | 5.012 | 6.270 | -1.258 |
CH2CCH2 | allene | 4.449 | 5.690 | -1.241 |
C3H7OH | 1-Propanol | 5.434 | 6.670 | -1.236 |
CH3OCH3 | Dimethyl ether | 3.938 | 5.160 | -1.222 |
CH3CH2OH | Ethanol | 3.891 | 5.112 | -1.221 |
O3 | Ozone | 1.874 | 3.079 | -1.205 |
C3H6O3 | 1,3,5-Trioxane | 5.840 | 7.020 | -1.180 |
C2N2 | Cyanogen | 3.840 | 5.015 | -1.174 |
GeF4 | Germanium tetrafluoride | 2.902 | 4.050 | -1.147 |
CH3NO2 | Methane, nitro- | 3.657 | 4.800 | -1.142 |
PH3 | Phosphine | 3.097 | 4.237 | -1.140 |
PH3 | Phosphine | 3.099 | 4.237 | -1.138 |
GeH4 | Germane | 3.667 | 4.770 | -1.103 |
GeH4 | Germane | 3.668 | 4.770 | -1.102 |
NH3 | Ammonia | 1.029 | 2.103 | -1.073 |
NH3 | Ammonia | 1.030 | 2.103 | -1.072 |
C2H4O | Ethylene oxide | 3.390 | 4.431 | -1.041 |
C3F6 | hexafluoropropene | 4.808 | 5.838 | -1.031 |
CH3NH2 | methyl amine | 2.733 | 3.754 | -1.020 |
CH3NH2 | methyl amine | 2.734 | 3.754 | -1.020 |
NO2 | Nitrogen dioxide | 1.902 | 2.910 | -1.008 |
NO2 | Nitrogen dioxide | 1.902 | 2.910 | -1.008 |
CHF3 | Methane, trifluoro- | 1.808 | 2.801 | -0.993 |
SeF6 | Selenium hexafluoride | 4.344 | 5.320 | -0.976 |
CH2F2 | Methane, difluoro- | 1.795 | 2.761 | -0.966 |
C3H8 | Propane | 4.957 | 5.921 | -0.965 |
C3H8 | Propane | 4.957 | 5.921 | -0.964 |
B2H6 | Diborane | 4.152 | 5.115 | -0.964 |
B2H6 | Diborane | 4.152 | 5.115 | -0.963 |
C2H6O2S | Dimethyl sulfone | 7.455 | 8.401 | -0.945 |
HCOOH | Formic acid | 2.376 | 3.319 | -0.944 |
HCOOH | Formic acid | 2.376 | 3.319 | -0.944 |
N2O | Nitrous oxide | 2.074 | 2.998 | -0.923 |
N2O | Nitrous oxide | 2.074 | 2.998 | -0.923 |
CH3OH | Methyl alcohol | 2.288 | 3.210 | -0.922 |
CH3OH | Methyl alcohol | 2.288 | 3.210 | -0.922 |
CH3CN | Acetonitrile | 3.371 | 4.280 | -0.908 |
H2CO | Formaldehyde | 1.878 | 2.770 | -0.891 |
HCN | Hydrogen cyanide | 1.705 | 2.593 | -0.888 |
HCN | Hydrogen cyanide | 1.705 | 2.593 | -0.888 |
HCOOH | Formic acid | 2.440 | 3.319 | -0.879 |
C2H6 | Ethane | 3.389 | 4.226 | -0.838 |
C2H6 | Ethane | 3.389 | 4.226 | -0.837 |
NF3 | Nitrogen trifluoride | 1.973 | 2.810 | -0.836 |
H2O | Water | 0.686 | 1.501 | -0.816 |
H2O | Water | 0.686 | 1.501 | -0.815 |
CH3CHO | Acetaldehyde | 3.491 | 4.278 | -0.787 |
SO2 | Sulfur dioxide | 3.137 | 3.882 | -0.745 |
CH3F | Methyl fluoride | 1.800 | 2.540 | -0.740 |
CH3F | Methyl fluoride | 1.800 | 2.540 | -0.740 |
CO2 | Carbon dioxide | 1.815 | 2.507 | -0.692 |
NO | Nitric oxide | 1.052 | 1.698 | -0.646 |
CH4 | Methane | 1.812 | 2.448 | -0.636 |
CH4 | Methane | 1.813 | 2.448 | -0.635 |
O2 | Oxygen diatomic | 0.932 | 1.562 | -0.630 |
O2 | Oxygen diatomic | 0.932 | 1.562 | -0.629 |
F2 | Fluorine diatomic | 0.594 | 1.160 | -0.566 |
CO | Carbon monoxide | 1.390 | 1.953 | -0.563 |
HF | Hydrogen fluoride | 0.294 | 0.800 | -0.506 |
N2 | Nitrogen diatomic | 1.212 | 1.710 | -0.498 |
N2 | Nitrogen diatomic | 1.212 | 1.710 | -0.498 |
Ne | Neon atom | 0.035 | 0.381 | -0.346 |
PF5 | Phosphorus pentafluoride | 3.325 | 3.650 | -0.325 |
SO3 | Sulfur trioxide | 4.222 | 4.297 | -0.075 |
SF6 | Sulfur Hexafluoride | 4.470 | 4.490 | -0.020 |
C10H8 | Azulene | 15.943 | 15.520 | 0.423 |
K | Potassium atom | 55.299 | 43.400 | 11.899 |
CaO | Calcium monoxide | 15.664 | 2.841 | 12.823 |