III.G.11. |
Comparison of polarizabilities for MP2=FULL/6-31G**
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 6.923 | ||
CaO | Calcium monoxide | -18.665 | 2.841 | -21.505 |
NaLi | lithium sodium | 33.959 | 39.999 | -6.040 |
C16H10 | Pyrene | 24.200 | 29.720 | -5.520 |
SiH3Cl | chlorosilane | 4.254 | 9.113 | -4.859 |
N2 | Nitrogen diatomic | -3.061 | 1.710 | -4.772 |
ClF3 | Chlorine trifluoride | 2.993 | 7.483 | -4.490 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 13.530 | 17.886 | -4.356 |
ClF3 | Chlorine trifluoride | 3.381 | 7.483 | -4.102 |
PBr3 | Phosphorus tribromide | 10.688 | 14.380 | -3.692 |
(CH3)3CC(CH3)3 | tetramethylbutane | 12.141 | 15.610 | -3.469 |
C10H22 | Decane | 15.762 | 19.100 | -3.337 |
C10H8 | naphthalene | 14.197 | 17.400 | -3.203 |
GeCl4 | Germanium Tetrachloride | 9.295 | 12.490 | -3.195 |
C9H20 | Nonane | 14.180 | 17.370 | -3.190 |
CCl3CHO | trichloroacetaldehyde | 7.434 | 10.500 | -3.066 |
AsCl3 | Arsenous trichloride | 8.358 | 11.370 | -3.012 |
CCl4 | Carbon tetrachloride | 7.010 | 10.002 | -2.992 |
BCl3 | Borane, trichloro- | 5.794 | 8.700 | -2.906 |
Cl2CS | Thiophosgene | 6.680 | 9.573 | -2.893 |
C6H15N | triethylamine | 10.500 | 13.380 | -2.880 |
CSe2 | Carbon diselenide | 8.684 | 11.269 | -2.585 |
C6H4Cl2 | 1,3-dichlorobenzene | 11.149 | 13.729 | -2.580 |
CHCl3 | Chloroform | 5.578 | 8.129 | -2.551 |
CH3CHBrCH3 | i-propyl bromide | 7.056 | 9.600 | -2.544 |
BBr3 | Boron tribromide | 8.808 | 11.351 | -2.543 |
CH2Br2 | dibromomethane | 6.151 | 8.680 | -2.529 |
As4 | Arsenic tetramer | 14.781 | 17.293 | -2.512 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.888 | 8.401 | -2.512 |
HCCCl | Chloroacetylene | 3.564 | 6.070 | -2.506 |
C6H12 | hex-1-ene | 9.177 | 11.650 | -2.474 |
CH2Cl2 | Methylene chloride | 4.199 | 6.659 | -2.460 |
Si2H6 | disilane | 6.968 | 9.410 | -2.442 |
C10H16 | adamantane | 13.609 | 15.930 | -2.321 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.708 | 8.000 | -2.293 |
CS2 | Carbon disulfide | 6.502 | 8.749 | -2.246 |
BeH2 | beryllium dihydride | 2.098 | 4.340 | -2.242 |
C6H5F | Fluorobenzene | 7.996 | 10.200 | -2.204 |
C3H7OC3H7 | di-n-propyl ether | 10.085 | 12.219 | -2.134 |
CH3SCH3 | Dimethyl sulfide | 5.480 | 7.550 | -2.070 |
C2H6O2S | Dimethyl sulfone | 6.338 | 8.401 | -2.062 |
C6H6 | Benzene | 7.916 | 9.959 | -2.044 |
C5H10O | 3-Pentanone | 7.893 | 9.930 | -2.037 |
C4H5N | Pyrrole | 5.910 | 7.940 | -2.029 |
CHCCH2CH3 | 1-Butyne | 5.407 | 7.410 | -2.003 |
CH3CH2CH2Br | n-propyl bromide | 7.077 | 9.070 | -1.993 |
CH3CH2SH | ethanethiol | 5.394 | 7.380 | -1.986 |
CH3CH2CH2CN | Butanenitrile | 6.415 | 8.400 | -1.985 |
Cl2 | Chlorine diatomic | 2.643 | 4.610 | -1.967 |
CH3CH2SH | ethanethiol | 5.419 | 7.380 | -1.960 |
C2H4S | Thiirane | 4.950 | 6.910 | -1.960 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.548 | 6.499 | -1.951 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.568 | 6.499 | -1.932 |
CF2Cl2 | difluorodichloromethane | 4.446 | 6.370 | -1.925 |
C4H10O | Methyl propyl ether | 6.939 | 8.860 | -1.921 |
CH2ClCH2OH | 2-Chloroethanol | 4.994 | 6.880 | -1.886 |
C4H4O | Furan | 5.344 | 7.230 | -1.886 |
NH2CH2CH2CH3 | 1-Propanamine | 5.818 | 7.700 | -1.882 |
C5H10 | Cyclopentane | 7.293 | 9.170 | -1.877 |
C4H2 | Diacetylene | 4.940 | 6.811 | -1.871 |
C4H2 | Diacetylene | 4.940 | 6.811 | -1.871 |
P | Phosphorus atom | 1.767 | 3.630 | -1.863 |
C5H8O | Cyclopentanone | 7.390 | 9.250 | -1.860 |
CH3SOCH3 | Dimethyl sulfoxide | 6.129 | 7.969 | -1.841 |
BrCN | Cyanogen bromide | 4.004 | 5.824 | -1.820 |
H2Se | Hydrogen selenide | 2.970 | 4.770 | -1.800 |
H2Se | Hydrogen selenide | 2.970 | 4.770 | -1.800 |
C2H5Br | Ethyl bromide | 5.481 | 7.280 | -1.799 |
CH2CHCH2CH3 | 1-Butene | 6.044 | 7.830 | -1.786 |
CH2CHCHO | Acrolein | 4.630 | 6.379 | -1.749 |
CH3Br | methyl bromide | 3.865 | 5.610 | -1.745 |
C4H10O | Ethoxy ethane | 6.996 | 8.730 | -1.733 |
CH3CCH | propyne | 3.817 | 5.550 | -1.733 |
C3H4N2 | 1H-Imidazole | 5.365 | 7.090 | -1.725 |
C4H10O | 1-Butanol | 6.853 | 8.570 | -1.716 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.375 | 8.049 | -1.674 |
Li | Lithium atom | 22.662 | 24.330 | -1.668 |
Li | Lithium atom | 22.662 | 24.330 | -1.668 |
NO2 | Nitrogen dioxide | 1.249 | 2.910 | -1.661 |
CH3CH(CH3)CH3 | Isobutane | 6.348 | 8.009 | -1.661 |
NO2 | Nitrogen dioxide | 1.255 | 2.910 | -1.655 |
AsH3 | Arsine | 3.815 | 5.468 | -1.653 |
CH3CH2CH2CH3 | Butane | 6.381 | 8.020 | -1.639 |
CH2CHCHO | Acrolein | 4.752 | 6.379 | -1.628 |
C4H8O2 | Ethyl acetate | 7.006 | 8.620 | -1.614 |
SiH4 | Silane | 3.170 | 4.777 | -1.608 |
SiH4 | Silane | 3.170 | 4.777 | -1.608 |
CH3CH2COOH | Propanoic Acid | 5.354 | 6.960 | -1.606 |
O3 | Ozone | 1.503 | 3.079 | -1.576 |
C3H7ONO | Propyl nitrite | 6.978 | 8.500 | -1.522 |
CH2CHCH3 | Propene | 4.474 | 5.990 | -1.516 |
H2S | Hydrogen sulfide | 2.136 | 3.631 | -1.495 |
H2S | Hydrogen sulfide | 2.136 | 3.631 | -1.495 |
CH3Cl | Methyl chloride | 2.924 | 4.416 | -1.492 |
CH3Cl | Methyl chloride | 2.924 | 4.416 | -1.491 |
CF3Cl | Methane, chlorotrifluoro- | 3.171 | 4.650 | -1.479 |
CH3CH2CHO | Propanal | 4.911 | 6.350 | -1.439 |
C2H2 | Acetylene | 2.089 | 3.487 | -1.398 |
C2H5CN | ethyl cyanide | 4.855 | 6.240 | -1.386 |
HCOOC2H5 | Ethyl formate | 5.496 | 6.880 | -1.384 |
CH2CCH2 | allene | 4.318 | 5.690 | -1.372 |
CH3SH | Methanethiol | 3.817 | 5.186 | -1.369 |
CH3SH | Methanethiol | 3.818 | 5.186 | -1.369 |
Cl | Chlorine atom | 0.817 | 2.180 | -1.363 |
Cl | Chlorine atom | 0.817 | 2.180 | -1.363 |
CH3COCH3 | Acetone | 4.912 | 6.270 | -1.357 |
C3H7OH | 1-Propanol | 5.315 | 6.670 | -1.355 |
SeF6 | Selenium hexafluoride | 3.966 | 5.320 | -1.354 |
C3H6O3 | 1,3,5-Trioxane | 5.669 | 7.020 | -1.350 |
C2H4 | Ethylene | 2.849 | 4.188 | -1.339 |
C2H4 | Ethylene | 2.849 | 4.188 | -1.339 |
C3H6 | Cyclopropane | 4.304 | 5.640 | -1.336 |
C2N2 | Cyanogen | 3.690 | 5.015 | -1.325 |
CH2CO | Ketene | 3.082 | 4.400 | -1.318 |
CH3OCH3 | Dimethyl ether | 3.848 | 5.160 | -1.311 |
CH3CH2OH | Ethanol | 3.823 | 5.112 | -1.290 |
HCl | Hydrogen chloride | 1.243 | 2.515 | -1.272 |
HCl | Hydrogen chloride | 1.243 | 2.515 | -1.271 |
PH3 | Phosphine | 2.980 | 4.237 | -1.256 |
PH3 | Phosphine | 2.981 | 4.237 | -1.256 |
OCS | Carbonyl sulfide | 3.839 | 5.090 | -1.251 |
N2H4 | Hydrazine | 2.212 | 3.460 | -1.248 |
C2F6 | hexafluoroethane | 3.496 | 4.668 | -1.172 |
CF3CHF2 | pentafluoroethane | 3.455 | 4.623 | -1.169 |
CHONH2 | formamide | 2.939 | 4.080 | -1.140 |
CHONH2 | formamide | 2.940 | 4.080 | -1.139 |
B2H6 | Diborane | 4.015 | 5.115 | -1.100 |
B2H6 | Diborane | 4.015 | 5.115 | -1.100 |
C2H4O | Ethylene oxide | 3.334 | 4.431 | -1.097 |
CH3NO2 | Methane, nitro- | 3.720 | 4.800 | -1.080 |
CH3NO2 | Methane, nitro- | 3.720 | 4.800 | -1.079 |
Ar | Argon atom | 0.591 | 1.664 | -1.073 |
C3H8 | Propane | 4.856 | 5.921 | -1.065 |
C3H8 | Propane | 4.857 | 5.921 | -1.065 |
SF6 | Sulfur Hexafluoride | 3.467 | 4.490 | -1.023 |
SF6 | Sulfur Hexafluoride | 3.467 | 4.490 | -1.023 |
C3F6 | hexafluoropropene | 4.835 | 5.838 | -1.004 |
GeF4 | Germanium tetrafluoride | 3.061 | 4.050 | -0.988 |
GeF4 | Germanium tetrafluoride | 3.061 | 4.050 | -0.988 |
CH3NH2 | methyl amine | 2.772 | 3.754 | -0.982 |
CH3NH2 | methyl amine | 2.772 | 3.754 | -0.982 |
CH3CN | Acetonitrile | 3.315 | 4.280 | -0.965 |
CH3OH | Methyl alcohol | 2.290 | 3.210 | -0.920 |
SO2 | Sulfur dioxide | 2.970 | 3.882 | -0.912 |
HCOOH | Formic acid | 2.411 | 3.319 | -0.908 |
HCOOH | Formic acid | 2.411 | 3.319 | -0.908 |
HCN | Hydrogen cyanide | 1.709 | 2.593 | -0.884 |
HCN | Hydrogen cyanide | 1.709 | 2.593 | -0.884 |
NH3 | Ammonia | 1.219 | 2.103 | -0.884 |
NH3 | Ammonia | 1.220 | 2.103 | -0.883 |
F2SO | Thionyl Fluoride | 3.048 | 3.927 | -0.879 |
C2H6 | Ethane | 3.348 | 4.226 | -0.879 |
C2H6 | Ethane | 3.348 | 4.226 | -0.879 |
NF3 | Nitrogen trifluoride | 1.942 | 2.810 | -0.868 |
HCOOH | Formic acid | 2.453 | 3.319 | -0.867 |
H2CO | Formaldehyde | 1.906 | 2.770 | -0.863 |
H2CO | Formaldehyde | 1.907 | 2.770 | -0.863 |
H2CO | Formaldehyde | 1.907 | 2.770 | -0.862 |
CHF3 | Methane, trifluoro- | 1.958 | 2.801 | -0.843 |
CH2F2 | Methane, difluoro- | 1.918 | 2.761 | -0.842 |
CH3CHO | Acetaldehyde | 3.446 | 4.278 | -0.832 |
CH3CHO | Acetaldehyde | 3.446 | 4.278 | -0.832 |
NO | Nitric oxide | 0.869 | 1.698 | -0.829 |
NO | Nitric oxide | 0.869 | 1.698 | -0.829 |
C | Carbon atom | 0.954 | 1.760 | -0.806 |
C | Carbon atom | 0.954 | 1.760 | -0.806 |
SO3 | Sulfur trioxide | 3.492 | 4.297 | -0.806 |
N2O | Nitrous oxide | 2.229 | 2.998 | -0.769 |
N2O | Nitrous oxide | 2.230 | 2.998 | -0.768 |
O2 | Oxygen diatomic | 0.795 | 1.562 | -0.767 |
O2 | Oxygen diatomic | 0.795 | 1.562 | -0.767 |
PF5 | Phosphorus pentafluoride | 2.887 | 3.650 | -0.762 |
GeH4 | Germane | 4.022 | 4.770 | -0.748 |
GeH4 | Germane | 4.022 | 4.770 | -0.748 |
H2O | Water | 0.764 | 1.501 | -0.737 |
H2O | Water | 0.764 | 1.501 | -0.737 |
O2 | Oxygen diatomic | 0.835 | 1.562 | -0.726 |
CH3F | Methyl fluoride | 1.879 | 2.540 | -0.661 |
CH3F | Methyl fluoride | 1.880 | 2.540 | -0.660 |
CO | Carbon monoxide | 1.313 | 1.953 | -0.640 |
H | Hydrogen atom | 0.038 | 0.667 | -0.629 |
H | Hydrogen atom | 0.038 | 0.667 | -0.629 |
CH4 | Methane | 1.825 | 2.448 | -0.623 |
CH4 | Methane | 1.826 | 2.448 | -0.622 |
N | Nitrogen atom | 0.490 | 1.100 | -0.610 |
Be | Beryllium atom | 5.027 | 5.600 | -0.573 |
Be | Beryllium atom | 5.027 | 5.600 | -0.573 |
CO2 | Carbon dioxide | 1.962 | 2.507 | -0.545 |
CO2 | Carbon dioxide | 1.962 | 2.507 | -0.545 |
CO | Carbon monoxide | 1.438 | 1.953 | -0.515 |
N | Nitrogen atom | 0.605 | 1.100 | -0.495 |
N2 | Nitrogen diatomic | 1.252 | 1.710 | -0.458 |
N2 | Nitrogen diatomic | 1.252 | 1.710 | -0.458 |
N2 | Nitrogen diatomic | 1.252 | 1.710 | -0.458 |
O | Oxygen atom | 0.353 | 0.802 | -0.449 |
H2 | Hydrogen diatomic | 0.361 | 0.787 | -0.427 |
F2 | Fluorine diatomic | 0.738 | 1.160 | -0.422 |
HF | Hydrogen fluoride | 0.418 | 0.800 | -0.382 |
HF | Hydrogen fluoride | 0.419 | 0.800 | -0.382 |
F | Fluorine atom | 0.248 | 0.557 | -0.309 |
F | Fluorine atom | 0.248 | 0.557 | -0.309 |
Ne | Neon atom | 0.183 | 0.381 | -0.198 |
Ne | Neon atom | 0.183 | 0.381 | -0.198 |
H2+ | Hydrogen cation | 0.294 | 0.469 | -0.175 |
He | Helium atom | 0.057 | 0.208 | -0.152 |
C10H8 | Azulene | 15.893 | 15.520 | 0.373 |
Na | Sodium atom | 27.191 | 24.110 | 3.082 |