III.G.11. |
Comparison of polarizabilities for MP2=FULL/6-31+G**
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.898 | ||
CaO | Calcium monoxide | -10.650 | 2.841 | -13.491 |
NaLi | lithium sodium | 35.043 | 39.999 | -4.957 |
N2 | Nitrogen diatomic | -3.142 | 1.710 | -4.852 |
SiH3Cl | chlorosilane | 4.742 | 9.113 | -4.371 |
ClF3 | Chlorine trifluoride | 3.803 | 7.483 | -3.681 |
ClF3 | Chlorine trifluoride | 4.220 | 7.483 | -3.263 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.296 | 17.886 | -2.590 |
PBr3 | Phosphorus tribromide | 12.087 | 14.380 | -2.292 |
BeH2 | beryllium dihydride | 2.236 | 4.340 | -2.105 |
(CH3)3CC(CH3)3 | tetramethylbutane | 13.556 | 15.610 | -2.053 |
BCl3 | Borane, trichloro- | 6.665 | 8.700 | -2.035 |
GeCl4 | Germanium Tetrachloride | 10.479 | 12.490 | -2.011 |
C10H22 | Decane | 17.131 | 19.100 | -1.969 |
AsCl3 | Arsenous trichloride | 9.417 | 11.370 | -1.953 |
C9H20 | Nonane | 15.423 | 17.370 | -1.947 |
Si2H6 | disilane | 7.563 | 9.410 | -1.847 |
HCCCl | Chloroacetylene | 4.294 | 6.070 | -1.775 |
Cl2CS | Thiophosgene | 7.825 | 9.573 | -1.748 |
CH2Cl2 | Methylene chloride | 4.945 | 6.659 | -1.715 |
CH2Br2 | dibromomethane | 7.064 | 8.680 | -1.616 |
P | Phosphorus atom | 2.052 | 3.630 | -1.578 |
C16H10 | Pyrene | 28.144 | 29.720 | -1.576 |
CSe2 | Carbon diselenide | 9.705 | 11.269 | -1.565 |
CCl3CHO | trichloroacetaldehyde | 8.947 | 10.500 | -1.553 |
CH3CHBrCH3 | i-propyl bromide | 8.059 | 9.600 | -1.541 |
C6H15N | triethylamine | 11.849 | 13.380 | -1.531 |
Cl2 | Chlorine diatomic | 3.096 | 4.610 | -1.514 |
CCl4 | Carbon tetrachloride | 8.502 | 10.002 | -1.501 |
CCl4 | Carbon tetrachloride | 8.503 | 10.002 | -1.499 |
CS2 | Carbon disulfide | 7.255 | 8.749 | -1.494 |
CHCl3 | Chloroform | 6.727 | 8.129 | -1.403 |
H2Se | Hydrogen selenide | 3.374 | 4.770 | -1.396 |
H2Se | Hydrogen selenide | 3.374 | 4.770 | -1.396 |
AsH3 | Arsine | 4.077 | 5.468 | -1.391 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.641 | 8.000 | -1.360 |
SiH4 | Silane | 3.430 | 4.777 | -1.348 |
SiH4 | Silane | 3.430 | 4.777 | -1.348 |
NO2 | Nitrogen dioxide | 1.570 | 2.910 | -1.340 |
NO2 | Nitrogen dioxide | 1.576 | 2.910 | -1.334 |
CH3SCH3 | Dimethyl sulfide | 6.219 | 7.550 | -1.331 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 7.071 | 8.401 | -1.329 |
BBr3 | Boron tribromide | 10.044 | 11.351 | -1.307 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.209 | 6.499 | -1.290 |
CH3Br | methyl bromide | 4.337 | 5.610 | -1.273 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.240 | 6.499 | -1.259 |
C2H4S | Thiirane | 5.666 | 6.910 | -1.244 |
CH3CH2CH2CN | Butanenitrile | 7.172 | 8.400 | -1.228 |
C4H10O | Methyl propyl ether | 7.633 | 8.860 | -1.227 |
CH3CH2SH | ethanethiol | 6.159 | 7.380 | -1.221 |
C6H12 | hex-1-ene | 10.433 | 11.650 | -1.217 |
C3H7OC3H7 | di-n-propyl ether | 11.016 | 12.219 | -1.203 |
BrCN | Cyanogen bromide | 4.621 | 5.824 | -1.203 |
C5H10O | 3-Pentanone | 8.766 | 9.930 | -1.164 |
Cl | Chlorine atom | 1.020 | 2.180 | -1.160 |
Cl | Chlorine atom | 1.020 | 2.180 | -1.160 |
C5H10 | Cyclopentane | 8.014 | 9.170 | -1.156 |
CH3CH2SH | ethanethiol | 6.246 | 7.380 | -1.134 |
CHCCH2CH3 | 1-Butyne | 6.277 | 7.410 | -1.133 |
CH2ClCH2OH | 2-Chloroethanol | 5.755 | 6.880 | -1.126 |
CH3Cl | Methyl chloride | 3.296 | 4.416 | -1.119 |
CH3Cl | Methyl chloride | 3.297 | 4.416 | -1.119 |
H2S | Hydrogen sulfide | 2.523 | 3.631 | -1.107 |
H2S | Hydrogen sulfide | 2.524 | 3.631 | -1.107 |
NH2CH2CH2CH3 | 1-Propanamine | 6.597 | 7.700 | -1.102 |
O3 | Ozone | 1.989 | 3.079 | -1.090 |
CH3CH2CH2Br | n-propyl bromide | 7.989 | 9.070 | -1.081 |
CH3CCH | propyne | 4.486 | 5.550 | -1.064 |
CH3CH2CH2CH3 | Butane | 6.956 | 8.020 | -1.064 |
C2H5Br | Ethyl bromide | 6.231 | 7.280 | -1.049 |
C4H10O | Ethoxy ethane | 7.697 | 8.730 | -1.033 |
HCl | Hydrogen chloride | 1.509 | 2.515 | -1.005 |
HCl | Hydrogen chloride | 1.510 | 2.515 | -1.005 |
C4H10O | 1-Butanol | 7.565 | 8.570 | -1.005 |
C2H6O2S | Dimethyl sulfone | 7.399 | 8.401 | -1.002 |
C10H16 | adamantane | 14.935 | 15.930 | -0.995 |
CH3CH(CH3)CH3 | Isobutane | 7.016 | 8.009 | -0.993 |
CF2Cl2 | difluorodichloromethane | 5.387 | 6.370 | -0.983 |
C5H8O | Cyclopentanone | 8.299 | 9.250 | -0.951 |
PH3 | Phosphine | 3.315 | 4.237 | -0.922 |
Ar | Argon atom | 0.742 | 1.664 | -0.922 |
PH3 | Phosphine | 3.315 | 4.237 | -0.922 |
As4 | Arsenic tetramer | 16.398 | 17.293 | -0.895 |
CH3OCH3 | Dimethyl ether | 4.283 | 5.160 | -0.876 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.190 | 8.049 | -0.860 |
CH3CH2OH | Ethanol | 4.265 | 5.112 | -0.848 |
B2H6 | Diborane | 4.290 | 5.115 | -0.826 |
B2H6 | Diborane | 4.290 | 5.115 | -0.826 |
CH2CHCH2CH3 | 1-Butene | 7.013 | 7.830 | -0.817 |
CH3SH | Methanethiol | 4.375 | 5.186 | -0.811 |
CH3SH | Methanethiol | 4.375 | 5.186 | -0.811 |
CH3CH2COOH | Propanoic Acid | 6.152 | 6.960 | -0.808 |
CH3SOCH3 | Dimethyl sulfoxide | 7.163 | 7.969 | -0.807 |
C3H6 | Cyclopropane | 4.834 | 5.640 | -0.806 |
CH2CHCHO | Acrolein | 5.573 | 6.379 | -0.806 |
C2H2 | Acetylene | 2.685 | 3.487 | -0.801 |
CH3CH2CHO | Propanal | 5.548 | 6.350 | -0.801 |
C4H2 | Diacetylene | 6.012 | 6.811 | -0.798 |
C4H2 | Diacetylene | 6.012 | 6.811 | -0.798 |
C2H5CN | ethyl cyanide | 5.463 | 6.240 | -0.777 |
C3H7OH | 1-Propanol | 5.906 | 6.670 | -0.763 |
C4H8O2 | Ethyl acetate | 7.872 | 8.620 | -0.748 |
C2N2 | Cyanogen | 4.269 | 5.015 | -0.746 |
CF3Cl | Methane, chlorotrifluoro- | 3.908 | 4.650 | -0.742 |
CH2CHCH3 | Propene | 5.257 | 5.990 | -0.733 |
C2H4 | Ethylene | 3.471 | 4.188 | -0.717 |
C2H4 | Ethylene | 3.471 | 4.188 | -0.717 |
C2H4O | Ethylene oxide | 3.741 | 4.431 | -0.690 |
OCS | Carbonyl sulfide | 4.403 | 5.090 | -0.687 |
N2H4 | Hydrazine | 2.792 | 3.460 | -0.668 |
CH3COCH3 | Acetone | 5.615 | 6.270 | -0.655 |
HCOOC2H5 | Ethyl formate | 6.237 | 6.880 | -0.643 |
C3H8 | Propane | 5.283 | 5.921 | -0.639 |
C3H8 | Propane | 5.283 | 5.921 | -0.638 |
C2H6 | Ethane | 3.596 | 4.226 | -0.630 |
C2H6 | Ethane | 3.597 | 4.226 | -0.630 |
H | Hydrogen atom | 0.038 | 0.667 | -0.629 |
H | Hydrogen atom | 0.038 | 0.667 | -0.629 |
GeH4 | Germane | 4.148 | 4.770 | -0.622 |
GeH4 | Germane | 4.148 | 4.770 | -0.622 |
CH3OH | Methyl alcohol | 2.592 | 3.210 | -0.617 |
C3H7ONO | Propyl nitrite | 7.885 | 8.500 | -0.615 |
C4H4O | Furan | 6.621 | 7.230 | -0.609 |
CH2CHCHO | Acrolein | 5.774 | 6.379 | -0.606 |
C6H5F | Fluorobenzene | 9.605 | 10.200 | -0.595 |
CH3NH2 | methyl amine | 3.178 | 3.754 | -0.575 |
CH3NH2 | methyl amine | 3.178 | 3.754 | -0.575 |
H2CO | Formaldehyde | 2.200 | 2.770 | -0.570 |
H2CO | Formaldehyde | 2.200 | 2.770 | -0.570 |
H2CO | Formaldehyde | 2.200 | 2.770 | -0.569 |
CH2CO | Ketene | 3.831 | 4.400 | -0.569 |
NO | Nitric oxide | 1.134 | 1.698 | -0.564 |
NO | Nitric oxide | 1.134 | 1.698 | -0.564 |
C10H8 | naphthalene | 16.845 | 17.400 | -0.554 |
NH3 | Ammonia | 1.549 | 2.103 | -0.554 |
NH3 | Ammonia | 1.550 | 2.103 | -0.553 |
C | Carbon atom | 1.216 | 1.760 | -0.544 |
C | Carbon atom | 1.216 | 1.760 | -0.544 |
HCN | Hydrogen cyanide | 2.062 | 2.593 | -0.531 |
HCN | Hydrogen cyanide | 2.063 | 2.593 | -0.531 |
O2 | Oxygen diatomic | 1.036 | 1.562 | -0.526 |
O2 | Oxygen diatomic | 1.036 | 1.562 | -0.526 |
CH2F2 | Methane, difluoro- | 2.237 | 2.761 | -0.524 |
C6H4Cl2 | 1,3-dichlorobenzene | 13.210 | 13.729 | -0.519 |
CH4 | Methane | 1.936 | 2.448 | -0.512 |
CH4 | Methane | 1.936 | 2.448 | -0.512 |
CH3CN | Acetonitrile | 3.771 | 4.280 | -0.509 |
H2O | Water | 1.002 | 1.501 | -0.499 |
H2O | Water | 1.003 | 1.501 | -0.498 |
O2 | Oxygen diatomic | 1.074 | 1.562 | -0.487 |
CH2CCH2 | allene | 5.212 | 5.690 | -0.478 |
CH3F | Methyl fluoride | 2.076 | 2.540 | -0.464 |
CH3F | Methyl fluoride | 2.077 | 2.540 | -0.463 |
C4H5N | Pyrrole | 7.488 | 7.940 | -0.452 |
SeF6 | Selenium hexafluoride | 4.868 | 5.320 | -0.452 |
C3H6O3 | 1,3,5-Trioxane | 6.584 | 7.020 | -0.435 |
N | Nitrogen atom | 0.672 | 1.100 | -0.428 |
H2 | Hydrogen diatomic | 0.361 | 0.787 | -0.427 |
CHONH2 | formamide | 3.664 | 4.080 | -0.416 |
GeF4 | Germanium tetrafluoride | 3.637 | 4.050 | -0.413 |
GeF4 | Germanium tetrafluoride | 3.637 | 4.050 | -0.413 |
CHONH2 | formamide | 3.667 | 4.080 | -0.413 |
C3H4N2 | 1H-Imidazole | 6.686 | 7.090 | -0.404 |
Li | Lithium atom | 23.937 | 24.330 | -0.393 |
Li | Lithium atom | 23.937 | 24.330 | -0.393 |
CH3NO2 | Methane, nitro- | 4.414 | 4.800 | -0.386 |
CH3NO2 | Methane, nitro- | 4.414 | 4.800 | -0.386 |
CHF3 | Methane, trifluoro- | 2.416 | 2.801 | -0.385 |
N | Nitrogen atom | 0.734 | 1.100 | -0.366 |
CF3CHF2 | pentafluoroethane | 4.264 | 4.623 | -0.359 |
HCOOH | Formic acid | 2.967 | 3.319 | -0.352 |
HCOOH | Formic acid | 2.967 | 3.319 | -0.352 |
C6H6 | Benzene | 9.609 | 9.959 | -0.350 |
O | Oxygen atom | 0.460 | 0.802 | -0.342 |
NF3 | Nitrogen trifluoride | 2.475 | 2.810 | -0.335 |
N2O | Nitrous oxide | 2.682 | 2.998 | -0.315 |
N2O | Nitrous oxide | 2.684 | 2.998 | -0.314 |
CH3CHO | Acetaldehyde | 3.973 | 4.278 | -0.305 |
CH3CHO | Acetaldehyde | 3.974 | 4.278 | -0.304 |
HCOOH | Formic acid | 3.024 | 3.319 | -0.295 |
SF6 | Sulfur Hexafluoride | 4.229 | 4.490 | -0.261 |
SF6 | Sulfur Hexafluoride | 4.229 | 4.490 | -0.261 |
SO2 | Sulfur dioxide | 3.628 | 3.882 | -0.255 |
CO | Carbon monoxide | 1.703 | 1.953 | -0.250 |
HF | Hydrogen fluoride | 0.557 | 0.800 | -0.243 |
HF | Hydrogen fluoride | 0.557 | 0.800 | -0.243 |
C2F6 | hexafluoroethane | 4.427 | 4.668 | -0.241 |
F | Fluorine atom | 0.330 | 0.557 | -0.227 |
F | Fluorine atom | 0.330 | 0.557 | -0.227 |
F2 | Fluorine diatomic | 0.952 | 1.160 | -0.208 |
N2 | Nitrogen diatomic | 1.514 | 1.710 | -0.196 |
N2 | Nitrogen diatomic | 1.514 | 1.710 | -0.196 |
N2 | Nitrogen diatomic | 1.514 | 1.710 | -0.196 |
CO | Carbon monoxide | 1.767 | 1.953 | -0.186 |
H2+ | Hydrogen cation | 0.294 | 0.469 | -0.175 |
CO2 | Carbon dioxide | 2.339 | 2.507 | -0.168 |
CO2 | Carbon dioxide | 2.339 | 2.507 | -0.168 |
F2SO | Thionyl Fluoride | 3.759 | 3.927 | -0.168 |
He | Helium atom | 0.057 | 0.208 | -0.152 |
Ne | Neon atom | 0.259 | 0.381 | -0.122 |
Ne | Neon atom | 0.259 | 0.381 | -0.122 |
PF5 | Phosphorus pentafluoride | 3.534 | 3.650 | -0.115 |
SO3 | Sulfur trioxide | 4.190 | 4.297 | -0.107 |
C3F6 | hexafluoropropene | 5.891 | 5.838 | 0.053 |
Be | Beryllium atom | 5.990 | 5.600 | 0.390 |
Be | Beryllium atom | 5.990 | 5.600 | 0.390 |
Na | Sodium atom | 27.375 | 24.110 | 3.266 |
C10H8 | Azulene | 18.886 | 15.520 | 3.366 |