III.G.11. |
Comparison of polarizabilities for MP2=FULL/TZVP
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.826 | ||
NaLi | lithium sodium | 27.868 | 39.999 | -12.131 |
CaO | Calcium monoxide | -6.375 | 2.841 | -9.215 |
N2 | Nitrogen diatomic | -4.447 | 1.710 | -6.157 |
SiH3Cl | chlorosilane | 4.761 | 9.113 | -4.352 |
ClF3 | Chlorine trifluoride | 3.316 | 7.483 | -4.167 |
ClF3 | Chlorine trifluoride | 3.557 | 7.483 | -3.926 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 13.998 | 17.886 | -3.888 |
PBr3 | Phosphorus tribromide | 10.757 | 14.380 | -3.623 |
K | Potassium atom | 40.165 | 43.400 | -3.235 |
AsCl3 | Arsenous trichloride | 8.367 | 11.370 | -3.003 |
BCl3 | Borane, trichloro- | 6.265 | 8.700 | -2.435 |
C16H10 | Pyrene | 27.289 | 29.720 | -2.431 |
Cl2CS | Thiophosgene | 7.174 | 9.573 | -2.399 |
CCl4 | Carbon tetrachloride | 7.616 | 10.002 | -2.387 |
CH2Br2 | dibromomethane | 6.318 | 8.680 | -2.362 |
BeH2 | beryllium dihydride | 2.118 | 4.340 | -2.222 |
As4 | Arsenic tetramer | 15.148 | 17.293 | -2.146 |
Br2 | Bromine diatomic | 4.296 | 6.431 | -2.135 |
CH2Cl2 | Methylene chloride | 4.563 | 6.659 | -2.096 |
CHCl3 | Chloroform | 6.061 | 8.129 | -2.068 |
CSe2 | Carbon diselenide | 9.260 | 11.269 | -2.010 |
HCCCl | Chloroacetylene | 4.086 | 6.070 | -1.984 |
Cl2 | Chlorine diatomic | 2.633 | 4.610 | -1.977 |
BBr3 | Boron tribromide | 9.376 | 11.351 | -1.975 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.516 | 8.401 | -1.884 |
P | Phosphorus atom | 1.760 | 3.630 | -1.870 |
CS2 | Carbon disulfide | 6.887 | 8.749 | -1.862 |
(CH3)3CC(CH3)3 | tetramethylbutane | 13.818 | 15.610 | -1.792 |
H2Se | Hydrogen selenide | 2.979 | 4.770 | -1.791 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.337 | 8.000 | -1.664 |
NO2 | Nitrogen dioxide | 1.271 | 2.910 | -1.639 |
NO2 | Nitrogen dioxide | 1.276 | 2.910 | -1.634 |
HBr | hydrogen bromide | 1.983 | 3.616 | -1.632 |
CH3Br | methyl bromide | 3.994 | 5.610 | -1.616 |
BrCN | Cyanogen bromide | 4.267 | 5.824 | -1.556 |
CF2Cl2 | difluorodichloromethane | 4.848 | 6.370 | -1.523 |
CH3SCH3 | Dimethyl sulfide | 6.036 | 7.550 | -1.514 |
C9H20 | Nonane | 15.880 | 17.370 | -1.490 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.014 | 6.499 | -1.485 |
C10H22 | Decane | 17.631 | 19.100 | -1.468 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.040 | 6.499 | -1.459 |
Si2H6 | disilane | 7.962 | 9.410 | -1.448 |
O3 | Ozone | 1.660 | 3.079 | -1.419 |
C6H15N | triethylamine | 11.977 | 13.380 | -1.403 |
H2S | Hydrogen sulfide | 2.254 | 3.631 | -1.377 |
H2S | Hydrogen sulfide | 2.254 | 3.631 | -1.376 |
CH3CH2SH | ethanethiol | 6.004 | 7.380 | -1.375 |
C2H4S | Thiirane | 5.542 | 6.910 | -1.368 |
AsH3 | Arsine | 4.106 | 5.468 | -1.362 |
C2H5Br | Ethyl bromide | 5.928 | 7.280 | -1.352 |
CF3Br | Bromotrifluoromethane | 4.322 | 5.650 | -1.328 |
CH3CH2SH | ethanethiol | 6.059 | 7.380 | -1.321 |
CH2ClCH2OH | 2-Chloroethanol | 5.572 | 6.880 | -1.308 |
CH3Cl | Methyl chloride | 3.182 | 4.416 | -1.234 |
CH3Cl | Methyl chloride | 3.184 | 4.416 | -1.232 |
CH3CH2CH2CN | Butanenitrile | 7.178 | 8.400 | -1.222 |
C6H5CHO | benzaldehyde | 11.587 | 12.800 | -1.213 |
HCl | Hydrogen chloride | 1.310 | 2.515 | -1.204 |
HCl | Hydrogen chloride | 1.311 | 2.515 | -1.203 |
CHCCH2CH3 | 1-Butyne | 6.232 | 7.410 | -1.178 |
C6H12 | hex-1-ene | 10.476 | 11.650 | -1.174 |
CF3Cl | Methane, chlorotrifluoro- | 3.481 | 4.650 | -1.170 |
C2H6O2S | Dimethyl sulfone | 7.232 | 8.401 | -1.169 |
C10H8 | naphthalene | 16.251 | 17.400 | -1.149 |
CH3CCH | propyne | 4.422 | 5.550 | -1.128 |
C6H4Cl2 | 1,3-dichlorobenzene | 12.627 | 13.729 | -1.102 |
C4H10O | Methyl propyl ether | 7.784 | 8.860 | -1.076 |
CH3SOCH3 | Dimethyl sulfoxide | 6.894 | 7.969 | -1.075 |
SeF6 | Selenium hexafluoride | 4.250 | 5.320 | -1.070 |
NH2CH2CH2CH3 | 1-Propanamine | 6.636 | 7.700 | -1.064 |
SiH4 | Silane | 3.731 | 4.777 | -1.046 |
SiH4 | Silane | 3.732 | 4.777 | -1.046 |
C5H10O | 3-Pentanone | 8.895 | 9.930 | -1.035 |
CH3SH | Methanethiol | 4.158 | 5.186 | -1.029 |
CH3SH | Methanethiol | 4.158 | 5.186 | -1.029 |
CH2CHCHO | Acrolein | 5.362 | 6.379 | -1.017 |
C4H2 | Diacetylene | 5.823 | 6.811 | -0.987 |
C5H8O | Cyclopentanone | 8.286 | 9.250 | -0.964 |
C2N2 | Cyanogen | 4.063 | 5.015 | -0.952 |
OCS | Carbonyl sulfide | 4.157 | 5.090 | -0.933 |
C4H4O | Furan | 6.298 | 7.230 | -0.931 |
C2H2 | Acetylene | 2.557 | 3.487 | -0.930 |
C2H2 | Acetylene | 2.557 | 3.487 | -0.929 |
C3H7OC3H7 | di-n-propyl ether | 11.304 | 12.219 | -0.915 |
C4H5N | Pyrrole | 7.047 | 7.940 | -0.893 |
CH3CH2COOH | Propanoic Acid | 6.074 | 6.960 | -0.887 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.168 | 8.049 | -0.881 |
SF6 | Sulfur Hexafluoride | 3.616 | 4.490 | -0.874 |
C4H10O | Ethoxy ethane | 7.864 | 8.730 | -0.865 |
N2H4 | Hydrazine | 2.596 | 3.460 | -0.864 |
CH2CHCHO | Acrolein | 5.519 | 6.379 | -0.860 |
C4H10O | 1-Butanol | 7.716 | 8.570 | -0.854 |
GeF4 | Germanium tetrafluoride | 3.200 | 4.050 | -0.850 |
CH3OCH3 | Dimethyl ether | 4.318 | 5.160 | -0.842 |
CH2CHCH2CH3 | 1-Butene | 6.990 | 7.830 | -0.840 |
PH3 | Phosphine | 3.417 | 4.237 | -0.819 |
PH3 | Phosphine | 3.418 | 4.237 | -0.819 |
C2H5CN | ethyl cyanide | 5.437 | 6.240 | -0.803 |
CH3CH2OH | Ethanol | 4.315 | 5.112 | -0.797 |
CH3CH2CH2CH3 | Butane | 7.224 | 8.020 | -0.796 |
CF3CHF2 | pentafluoroethane | 3.828 | 4.623 | -0.795 |
C2H4 | Ethylene | 3.405 | 4.188 | -0.783 |
C2H4 | Ethylene | 3.407 | 4.188 | -0.781 |
CH2CHCH3 | Propene | 5.222 | 5.990 | -0.768 |
CH3CH2CHO | Propanal | 5.582 | 6.350 | -0.767 |
CH2CO | Ketene | 3.639 | 4.400 | -0.760 |
C4H8O2 | Ethyl acetate | 7.862 | 8.620 | -0.758 |
B2H6 | Diborane | 4.361 | 5.115 | -0.754 |
B2H6 | Diborane | 4.361 | 5.115 | -0.754 |
C3H4N2 | 1H-Imidazole | 6.344 | 7.090 | -0.746 |
C6H6 | Benzene | 9.218 | 9.959 | -0.742 |
NF3 | Nitrogen trifluoride | 2.107 | 2.810 | -0.702 |
HCOOC2H5 | Ethyl formate | 6.189 | 6.880 | -0.692 |
C2H4O | Ethylene oxide | 3.748 | 4.431 | -0.683 |
CH2F2 | Methane, difluoro- | 2.084 | 2.761 | -0.677 |
CH3COCH3 | Acetone | 5.595 | 6.270 | -0.675 |
C3H7OH | 1-Propanol | 6.001 | 6.670 | -0.669 |
SO2 | Sulfur dioxide | 3.222 | 3.882 | -0.660 |
SO2 | Sulfur dioxide | 3.222 | 3.882 | -0.660 |
O2 | Oxygen diatomic | 0.908 | 1.562 | -0.654 |
O2 | Oxygen diatomic | 0.911 | 1.562 | -0.650 |
O2 | Oxygen diatomic | 0.912 | 1.562 | -0.650 |
CHF3 | Methane, trifluoro- | 2.155 | 2.801 | -0.646 |
NH3 | Ammonia | 1.460 | 2.103 | -0.643 |
NH3 | Ammonia | 1.461 | 2.103 | -0.642 |
C3H6 | Cyclopropane | 4.998 | 5.640 | -0.642 |
C3H6 | Cyclopropane | 4.999 | 5.640 | -0.641 |
CH3OH | Methyl alcohol | 2.575 | 3.210 | -0.635 |
NO | Nitric oxide | 1.068 | 1.698 | -0.630 |
NO | Nitric oxide | 1.068 | 1.698 | -0.630 |
CHONH2 | formamide | 3.450 | 4.080 | -0.629 |
C3H6O3 | 1,3,5-Trioxane | 6.397 | 7.020 | -0.622 |
H2CO | Formaldehyde | 2.152 | 2.770 | -0.618 |
H2CO | Formaldehyde | 2.152 | 2.770 | -0.618 |
H2CO | Formaldehyde | 2.153 | 2.770 | -0.617 |
CHONH2 | formamide | 3.465 | 4.080 | -0.614 |
F2SO | Thionyl Fluoride | 3.313 | 3.927 | -0.613 |
HCN | Hydrogen cyanide | 1.981 | 2.593 | -0.613 |
HCN | Hydrogen cyanide | 1.981 | 2.593 | -0.612 |
CH3NH2 | methyl amine | 3.150 | 3.754 | -0.604 |
CH3NH2 | methyl amine | 3.150 | 3.754 | -0.604 |
CH3NO2 | Methane, nitro- | 4.207 | 4.800 | -0.592 |
CH2CCH2 | allene | 5.106 | 5.690 | -0.584 |
H2O | Water | 0.933 | 1.501 | -0.568 |
H2O | Water | 0.933 | 1.501 | -0.568 |
CH3CN | Acetonitrile | 3.724 | 4.280 | -0.555 |
PF5 | Phosphorus pentafluoride | 3.098 | 3.650 | -0.552 |
HCOOH | Formic acid | 2.791 | 3.319 | -0.529 |
HCOOH | Formic acid | 2.791 | 3.319 | -0.529 |
N2O | Nitrous oxide | 2.492 | 2.998 | -0.506 |
N2O | Nitrous oxide | 2.493 | 2.998 | -0.505 |
CH3F | Methyl fluoride | 2.044 | 2.540 | -0.496 |
CH3F | Methyl fluoride | 2.045 | 2.540 | -0.495 |
HCOOH | Formic acid | 2.831 | 3.319 | -0.489 |
C2H6 | Ethane | 3.771 | 4.226 | -0.456 |
C2H6 | Ethane | 3.771 | 4.226 | -0.455 |
C3F6 | hexafluoropropene | 5.387 | 5.838 | -0.452 |
SO3 | Sulfur trioxide | 3.853 | 4.297 | -0.444 |
GeH4 | Germane | 4.341 | 4.770 | -0.429 |
GeH4 | Germane | 4.341 | 4.770 | -0.429 |
C3H8 | Propane | 5.503 | 5.921 | -0.419 |
C3H8 | Propane | 5.503 | 5.921 | -0.419 |
F2 | Fluorine diatomic | 0.747 | 1.160 | -0.413 |
F2 | Fluorine diatomic | 0.747 | 1.160 | -0.413 |
CH4 | Methane | 2.049 | 2.448 | -0.399 |
CH4 | Methane | 2.049 | 2.448 | -0.399 |
CO | Carbon monoxide | 1.566 | 1.953 | -0.387 |
H2 | Hydrogen diatomic | 0.416 | 0.787 | -0.371 |
CH3CHO | Acetaldehyde | 3.926 | 4.278 | -0.352 |
HF | Hydrogen fluoride | 0.466 | 0.800 | -0.334 |
HF | Hydrogen fluoride | 0.466 | 0.800 | -0.334 |
CO2 | Carbon dioxide | 2.192 | 2.507 | -0.316 |
CO2 | Carbon dioxide | 2.192 | 2.507 | -0.316 |
N2 | Nitrogen diatomic | 1.414 | 1.710 | -0.296 |
N2 | Nitrogen diatomic | 1.414 | 1.710 | -0.296 |
N2 | Nitrogen diatomic | 1.414 | 1.710 | -0.296 |
CO | Carbon monoxide | 1.697 | 1.953 | -0.256 |
H2+ | Hydrogen cation | 0.317 | 0.469 | -0.153 |
C10H8 | Azulene | 18.153 | 15.520 | 2.633 |