III.G.11. |
Comparison of polarizabilities for M06-2X/STO-3G
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 3.887 | ||
K | Potassium atom | 7.890 | 43.400 | -35.510 |
NaLi | lithium sodium | 9.083 | 39.999 | -30.917 |
C60 | Buckminsterfullerene | 49.238 | 79.000 | -29.762 |
C24H12 | Coronene | 26.914 | 42.499 | -15.585 |
C16H10 | Pyrene | 16.768 | 29.720 | -12.952 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 6.024 | 17.886 | -11.862 |
C10H22 | Decane | 8.256 | 19.100 | -10.843 |
C9H20 | Nonane | 7.433 | 17.370 | -9.937 |
As4 | Arsenic tetramer | 7.791 | 17.293 | -9.502 |
PBr3 | Phosphorus tribromide | 5.108 | 14.380 | -9.272 |
(CH3)3CC(CH3)3 | tetramethylbutane | 6.422 | 15.610 | -9.188 |
GeCl4 | Germanium Tetrachloride | 4.379 | 12.490 | -8.111 |
C10H8 | naphthalene | 9.309 | 17.400 | -8.091 |
C6H15N | triethylamine | 5.612 | 13.380 | -7.768 |
BBr3 | Boron tribromide | 3.631 | 11.351 | -7.720 |
CSe2 | Carbon diselenide | 3.955 | 11.269 | -7.315 |
SiH3Cl | chlorosilane | 2.024 | 9.113 | -7.089 |
C6H4Cl2 | 1,3-dichlorobenzene | 6.728 | 13.729 | -7.001 |
AsCl3 | Arsenous trichloride | 4.463 | 11.370 | -6.907 |
C3H7OC3H7 | di-n-propyl ether | 5.361 | 12.219 | -6.859 |
C3H7OC3H7 | di-n-propyl ether | 5.446 | 12.219 | -6.773 |
C6H12 | hex-1-ene | 5.002 | 11.650 | -6.648 |
CCl3CHO | trichloroacetaldehyde | 3.983 | 10.500 | -6.517 |
C6H5CHO | benzaldehyde | 6.333 | 12.800 | -6.467 |
CH3CHBrCH3 | i-propyl bromide | 3.208 | 9.600 | -6.392 |
CCl4 | Carbon tetrachloride | 3.725 | 10.002 | -6.278 |
CH2Br2 | dibromomethane | 2.410 | 8.680 | -6.270 |
Cl2CS | Thiophosgene | 3.364 | 9.573 | -6.209 |
Si2H6 | disilane | 3.315 | 9.410 | -6.095 |
BCl3 | Borane, trichloro- | 2.713 | 8.700 | -5.987 |
CS2 | Carbon disulfide | 2.799 | 8.749 | -5.950 |
C5H10O | 3-Pentanone | 4.266 | 9.930 | -5.663 |
CH2CHCH2CH2CH3 | 1-pentene | 4.077 | 9.650 | -5.573 |
ClF3 | Chlorine trifluoride | 1.953 | 7.483 | -5.530 |
CH2CHCHCH2 | 1,3-Butadiene | 3.392 | 8.881 | -5.489 |
CHCl3 | Chloroform | 2.829 | 8.129 | -5.300 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 2.757 | 8.000 | -5.244 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 3.159 | 8.401 | -5.242 |
C5H8O | Cyclopentanone | 4.101 | 9.250 | -5.149 |
C4H10O | Methyl propyl ether | 3.726 | 8.860 | -5.134 |
C6H6 | Benzene | 4.875 | 9.959 | -5.084 |
C4H10O | Ethoxy ethane | 3.735 | 8.730 | -4.995 |
C2H5Br | Ethyl bromide | 2.351 | 7.280 | -4.929 |
CH3CH2CH2CN | Butanenitrile | 3.473 | 8.400 | -4.927 |
CH3SCH3 | Dimethyl sulfide | 2.650 | 7.550 | -4.900 |
C4H10O | 1-Butanol | 3.689 | 8.570 | -4.880 |
Br2 | Bromine diatomic | 1.620 | 6.431 | -4.811 |
CH3CH2SH | ethanethiol | 2.596 | 7.380 | -4.784 |
CH3CH2CH2CH3 | Butane | 3.237 | 8.020 | -4.782 |
C10H8 | Azulene | 10.821 | 15.520 | -4.699 |
C4H8O2 | Ethyl acetate | 3.958 | 8.620 | -4.662 |
ClF3 | Chlorine trifluoride | 2.842 | 7.483 | -4.641 |
CH2Cl2 | Methylene chloride | 2.022 | 6.659 | -4.637 |
NH2CH2CH2CH3 | 1-Propanamine | 3.087 | 7.700 | -4.613 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 3.463 | 8.049 | -4.586 |
C3H7ONO | Propyl nitrite | 3.941 | 8.500 | -4.559 |
CH2CHCH2CH3 | 1-Butene | 3.291 | 7.830 | -4.539 |
CHCCH2CH3 | 1-Butyne | 2.928 | 7.410 | -4.482 |
C2H4S | Thiirane | 2.428 | 6.910 | -4.482 |
C4H5N | Pyrrole | 3.541 | 7.940 | -4.399 |
HCCCl | Chloroacetylene | 1.735 | 6.070 | -4.335 |
CH3SOCH3 | Dimethyl sulfoxide | 3.667 | 7.969 | -4.302 |
CH2ClCH2OH | 2-Chloroethanol | 2.632 | 6.880 | -4.249 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 2.316 | 6.499 | -4.183 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 2.321 | 6.499 | -4.179 |
CH3Br | methyl bromide | 1.487 | 5.610 | -4.123 |
BrCN | Cyanogen bromide | 1.718 | 5.824 | -4.106 |
C4H4O | Furan | 3.186 | 7.230 | -4.044 |
CH3CH2COOH | Propanoic Acid | 3.023 | 6.960 | -3.937 |
CF2Cl2 | difluorodichloromethane | 2.439 | 6.370 | -3.931 |
AsH3 | Arsine | 1.592 | 5.468 | -3.876 |
C4H2 | Diacetylene | 2.939 | 6.811 | -3.872 |
C3H4N2 | 1H-Imidazole | 3.239 | 7.090 | -3.851 |
C3H7OH | 1-Propanol | 2.833 | 6.670 | -3.837 |
C2H6O2S | Dimethyl sulfone | 4.602 | 8.401 | -3.798 |
HCOOC2H5 | Ethyl formate | 3.084 | 6.880 | -3.796 |
CH3CH2CHO | Propanal | 2.588 | 6.350 | -3.762 |
CH2CHCHO | Acrolein | 2.664 | 6.379 | -3.715 |
CF3Br | Bromotrifluoromethane | 1.949 | 5.650 | -3.701 |
H2Se | Hydrogen selenide | 1.105 | 4.770 | -3.665 |
CH3COCH3 | Acetone | 2.609 | 6.270 | -3.661 |
C2H5CN | ethyl cyanide | 2.621 | 6.240 | -3.619 |
CH2CHCHO | Acrolein | 2.775 | 6.379 | -3.604 |
C3H6O3 | 1,3,5-Trioxane | 3.430 | 7.020 | -3.589 |
CH2CHCH3 | Propene | 2.434 | 5.990 | -3.555 |
CH2CHCH3 | Propene | 2.445 | 5.990 | -3.544 |
C3H8 | Propane | 2.408 | 5.921 | -3.513 |
C3H8 | Propane | 2.418 | 5.921 | -3.503 |
CH3CCH | propyne | 2.058 | 5.550 | -3.492 |
CH3SH | Methanethiol | 1.760 | 5.186 | -3.427 |
CH3SH | Methanethiol | 1.762 | 5.186 | -3.425 |
Cl2 | Chlorine diatomic | 1.196 | 4.610 | -3.414 |
C3H6 | Cyclopropane | 2.231 | 5.640 | -3.409 |
GeH4 | Germane | 1.365 | 4.770 | -3.405 |
C3H6 | Cyclopropane | 2.235 | 5.640 | -3.405 |
GeH4 | Germane | 1.369 | 4.770 | -3.401 |
OCS | Carbonyl sulfide | 1.731 | 5.090 | -3.359 |
SiH4 | Silane | 1.479 | 4.777 | -3.298 |
SiH4 | Silane | 1.491 | 4.777 | -3.287 |
CH3OCH3 | Dimethyl ether | 2.039 | 5.160 | -3.121 |
CH2CCH2 | allene | 2.585 | 5.690 | -3.105 |
CH3Cl | Methyl chloride | 1.326 | 4.416 | -3.090 |
B2H6 | Diborane | 2.033 | 5.115 | -3.083 |
BeH2 | beryllium dihydride | 1.259 | 4.340 | -3.081 |
CH3Cl | Methyl chloride | 1.337 | 4.416 | -3.079 |
CH3CH2OH | Ethanol | 2.034 | 5.112 | -3.079 |
HBr | hydrogen bromide | 0.538 | 3.616 | -3.078 |
B2H6 | Diborane | 2.049 | 5.115 | -3.066 |
P | Phosphorus atom | 0.639 | 3.630 | -2.991 |
CF3Cl | Methane, chlorotrifluoro- | 1.763 | 4.650 | -2.887 |
C2N2 | Cyanogen | 2.144 | 5.015 | -2.870 |
PH3 | Phosphine | 1.386 | 4.237 | -2.850 |
PH3 | Phosphine | 1.395 | 4.237 | -2.841 |
H2S | Hydrogen sulfide | 0.877 | 3.631 | -2.753 |
H2S | Hydrogen sulfide | 0.883 | 3.631 | -2.748 |
CH2CO | Ketene | 1.715 | 4.400 | -2.685 |
C2H4 | Ethylene | 1.536 | 4.188 | -2.652 |
C2H4 | Ethylene | 1.536 | 4.188 | -2.651 |
C2H4O | Ethylene oxide | 1.796 | 4.431 | -2.635 |
C2H6 | Ethane | 1.594 | 4.226 | -2.632 |
C2H6 | Ethane | 1.610 | 4.226 | -2.616 |
C2H6 | Ethane | 1.610 | 4.226 | -2.616 |
C2H6 | Ethane | 1.612 | 4.226 | -2.614 |
CH3NO2 | Methane, nitro- | 2.217 | 4.800 | -2.583 |
SeF6 | Selenium hexafluoride | 2.770 | 5.320 | -2.550 |
CH3CHO | Acetaldehyde | 1.785 | 4.278 | -2.493 |
CH3CN | Acetonitrile | 1.787 | 4.280 | -2.493 |
CF3CHF2 | pentafluoroethane | 2.166 | 4.623 | -2.458 |
CHONH2 | formamide | 1.663 | 4.080 | -2.417 |
C2H2 | Acetylene | 1.086 | 3.487 | -2.401 |
CHONH2 | formamide | 1.684 | 4.080 | -2.395 |
C2H2 | Acetylene | 1.092 | 3.487 | -2.395 |
GeF4 | Germanium tetrafluoride | 1.688 | 4.050 | -2.362 |
CH3NH2 | methyl amine | 1.456 | 3.754 | -2.298 |
CH3NH2 | methyl amine | 1.464 | 3.754 | -2.289 |
SO2 | Sulfur dioxide | 1.619 | 3.882 | -2.264 |
SO2 | Sulfur dioxide | 1.620 | 3.882 | -2.262 |
HCl | Hydrogen chloride | 0.430 | 2.515 | -2.085 |
HCl | Hydrogen chloride | 0.436 | 2.515 | -2.079 |
F2SO | Thionyl Fluoride | 1.849 | 3.927 | -2.078 |
N2H4 | Hydrazine | 1.385 | 3.460 | -2.075 |
CH3OH | Methyl alcohol | 1.218 | 3.210 | -1.992 |
CH3OH | Methyl alcohol | 1.218 | 3.210 | -1.992 |
O3 | Ozone | 1.089 | 3.079 | -1.990 |
HCOOH | Formic acid | 1.362 | 3.319 | -1.957 |
HCOOH | Formic acid | 1.363 | 3.319 | -1.956 |
HCOOH | Formic acid | 1.401 | 3.319 | -1.918 |
H2CO | Formaldehyde | 0.944 | 2.770 | -1.826 |
H2CO | Formaldehyde | 0.944 | 2.770 | -1.825 |
SO3 | Sulfur trioxide | 2.490 | 4.297 | -1.808 |
SF6 | Sulfur Hexafluoride | 2.702 | 4.490 | -1.788 |
N2O | Nitrous oxide | 1.241 | 2.998 | -1.756 |
N2O | Nitrous oxide | 1.243 | 2.998 | -1.755 |
NF3 | Nitrogen trifluoride | 1.057 | 2.810 | -1.752 |
PF5 | Phosphorus pentafluoride | 1.913 | 3.650 | -1.736 |
CH2F2 | Methane, difluoro- | 1.030 | 2.761 | -1.731 |
CHF3 | Methane, trifluoro- | 1.089 | 2.801 | -1.712 |
HCN | Hydrogen cyanide | 0.889 | 2.593 | -1.704 |
HCN | Hydrogen cyanide | 0.891 | 2.593 | -1.702 |
CH4 | Methane | 0.825 | 2.448 | -1.623 |
CH4 | Methane | 0.825 | 2.448 | -1.623 |
NO2 | Nitrogen dioxide | 1.300 | 2.910 | -1.610 |
CH3F | Methyl fluoride | 0.932 | 2.540 | -1.608 |
CH3F | Methyl fluoride | 0.935 | 2.540 | -1.605 |
BF3 | Borane, trifluoro- | 0.890 | 2.420 | -1.530 |
NO2 | Nitrogen dioxide | 1.394 | 2.910 | -1.516 |
CO2 | Carbon dioxide | 1.020 | 2.507 | -1.488 |
CO2 | Carbon dioxide | 1.022 | 2.507 | -1.486 |
NH3 | Ammonia | 0.656 | 2.103 | -1.447 |
NH3 | Ammonia | 0.661 | 2.103 | -1.441 |
CO | Carbon monoxide | 0.680 | 1.953 | -1.273 |
NO | Nitric oxide | 0.543 | 1.698 | -1.155 |
NO | Nitric oxide | 0.543 | 1.698 | -1.155 |
O2 | Oxygen diatomic | 0.425 | 1.562 | -1.137 |
O2 | Oxygen diatomic | 0.468 | 1.562 | -1.094 |
O2 | Oxygen diatomic | 0.469 | 1.562 | -1.093 |
N2 | Nitrogen diatomic | 0.627 | 1.710 | -1.083 |
N2 | Nitrogen diatomic | 0.629 | 1.710 | -1.082 |
N2 | Nitrogen diatomic | 0.629 | 1.710 | -1.082 |
H2O | Water | 0.425 | 1.501 | -1.076 |
H2O | Water | 0.425 | 1.501 | -1.076 |
CO | Carbon monoxide | 0.884 | 1.953 | -1.069 |
F2 | Fluorine diatomic | 0.261 | 1.160 | -0.899 |
HF | Hydrogen fluoride | 0.178 | 0.800 | -0.622 |
N2 | Nitrogen diatomic | 1.169 | 1.710 | -0.541 |
CaO | Calcium monoxide | 11.818 | 2.841 | 8.977 |