III.G.11. |
Comparison of polarizabilities for LSDA/6-311G*
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.778 | ||
NaLi | lithium sodium | 31.098 | 39.999 | -8.901 |
C60 | Buckminsterfullerene | 73.811 | 79.000 | -5.189 |
ClF3 | Chlorine trifluoride | 3.020 | 7.483 | -4.464 |
ClF3 | Chlorine trifluoride | 3.497 | 7.483 | -3.987 |
SiH3Cl | chlorosilane | 5.155 | 9.113 | -3.959 |
PBr3 | Phosphorus tribromide | 11.191 | 14.380 | -3.189 |
CH2ClCH2CH3 | Propane, 1-chloro- | 6.877 | 10.000 | -3.123 |
CH2ClCH2CH3 | Propane, 1-chloro- | 6.920 | 10.000 | -3.080 |
C16H10 | Pyrene | 27.006 | 29.720 | -2.714 |
CSe2 | Carbon diselenide | 8.657 | 11.269 | -2.613 |
PCl3 | Phosphorus trichloride | 8.156 | 10.634 | -2.478 |
AsCl3 | Arsenous trichloride | 9.037 | 11.370 | -2.333 |
Br2 | Bromine diatomic | 4.165 | 6.431 | -2.266 |
Cl2CS | Thiophosgene | 7.414 | 9.573 | -2.159 |
CH2CHCHCH2 | 1,3-Butadiene | 6.723 | 8.881 | -2.158 |
BBr3 | Boron tribromide | 9.272 | 11.351 | -2.079 |
C2H3Br | vinyl bromide | 5.532 | 7.590 | -2.058 |
BCl3 | Borane, trichloro- | 6.648 | 8.700 | -2.052 |
HCCCl | Chloroacetylene | 4.038 | 6.070 | -2.032 |
Cl2 | Chlorine diatomic | 2.587 | 4.610 | -2.023 |
Cl2 | Chlorine diatomic | 2.587 | 4.610 | -2.023 |
SiCl4 | Silane, tetrachloro- | 9.279 | 11.269 | -1.990 |
GeCl4 | Germanium Tetrachloride | 10.518 | 12.490 | -1.972 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.507 | 8.401 | -1.894 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 16.008 | 17.886 | -1.878 |
N2O4 | Dinitrogen tetroxide | 4.717 | 6.495 | -1.778 |
BrCN | Cyanogen bromide | 4.087 | 5.824 | -1.737 |
As4 | Arsenic tetramer | 15.625 | 17.293 | -1.668 |
HBr | hydrogen bromide | 1.965 | 3.616 | -1.651 |
CF3Br | Bromotrifluoromethane | 4.023 | 5.650 | -1.628 |
C10H8 | naphthalene | 15.789 | 17.400 | -1.611 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.392 | 8.000 | -1.608 |
BeH2 | beryllium dihydride | 2.789 | 4.340 | -1.552 |
BeH2 | beryllium dihydride | 2.791 | 4.340 | -1.550 |
C2H4S | Thiirane | 5.366 | 6.910 | -1.543 |
H2Se | Hydrogen selenide | 3.250 | 4.770 | -1.520 |
H2Se | Hydrogen selenide | 3.250 | 4.770 | -1.520 |
(CH3)3CC(CH3)3 | tetramethylbutane | 14.101 | 15.610 | -1.509 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.024 | 6.499 | -1.476 |
C5H11Cl | Pentane, 1-chloro- | 10.548 | 12.000 | -1.452 |
OCS | Carbonyl sulfide | 3.666 | 5.090 | -1.424 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.077 | 6.499 | -1.423 |
PF3 | Phosphorus trifluoride | 2.992 | 4.414 | -1.423 |
C6H5F | Fluorobenzene | 8.802 | 10.200 | -1.398 |
C2H6O2S | Dimethyl sulfone | 7.052 | 8.401 | -1.348 |
H2S | Hydrogen sulfide | 2.319 | 3.631 | -1.312 |
H2S | Hydrogen sulfide | 2.319 | 3.631 | -1.311 |
CH2ClCH2OH | 2-Chloroethanol | 5.569 | 6.880 | -1.311 |
CH2FCl | fluorochloromethane | 3.237 | 4.509 | -1.272 |
C6H4Cl2 | 1,3-dichlorobenzene | 12.473 | 13.729 | -1.256 |
O3 | Ozone | 1.841 | 3.079 | -1.238 |
O3 | Ozone | 1.842 | 3.079 | -1.238 |
HCl | Hydrogen chloride | 1.306 | 2.515 | -1.209 |
CH3CH2SH | ethanethiol | 6.237 | 7.380 | -1.143 |
CH3CH2CH2CN | Butanenitrile | 7.259 | 8.400 | -1.141 |
CHCCH2CH3 | 1-Butyne | 6.281 | 7.410 | -1.129 |
CH2CO | Ketene | 3.301 | 4.400 | -1.099 |
C5H12 | Propane, 2,2-dimethyl- | 9.147 | 10.240 | -1.092 |
C3H4N2 | 1H-Imidazole | 6.006 | 7.090 | -1.084 |
SF6 | Sulfur Hexafluoride | 3.427 | 4.490 | -1.063 |
CF3CHF2 | pentafluoroethane | 3.574 | 4.623 | -1.049 |
C9H20 | Nonane | 16.332 | 17.370 | -1.038 |
N2H4 | Hydrazine | 2.434 | 3.460 | -1.026 |
AsH3 | Arsine | 4.446 | 5.468 | -1.022 |
C6H15N | triethylamine | 12.365 | 13.380 | -1.015 |
CH3SH | Methanethiol | 4.183 | 5.186 | -1.003 |
C4H4O2 | 2-Oxetanone, 4-methylene- | 7.001 | 8.000 | -0.999 |
CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | 8.888 | 9.879 | -0.991 |
C6H12 | hex-1-ene | 10.661 | 11.650 | -0.990 |
SO2 | Sulfur dioxide | 2.902 | 3.882 | -0.980 |
CH3CH2COOH | Propanoic Acid | 5.983 | 6.960 | -0.977 |
NH2CH2CH2CH3 | 1-Propanamine | 6.731 | 7.700 | -0.968 |
NO2 | Nitrogen dioxide | 1.943 | 2.910 | -0.967 |
NO2 | Nitrogen dioxide | 1.943 | 2.910 | -0.967 |
CF3CH2F | 1,1,1,2-tetrafluoroethane | 3.584 | 4.549 | -0.965 |
C6H10 | 1-Hexyne | 9.936 | 10.900 | -0.964 |
C5H8O | Cyclopentanone | 8.299 | 9.250 | -0.950 |
SeF6 | Selenium hexafluoride | 4.372 | 5.320 | -0.948 |
C4H6O2 | 2,3-Butanedione | 7.255 | 8.201 | -0.946 |
C10H22 | Decane | 18.155 | 19.100 | -0.945 |
C5H10 | 2-Pentene, (E)- | 8.907 | 9.839 | -0.933 |
NF3 | Nitrogen trifluoride | 1.884 | 2.810 | -0.926 |
C2N2 | Cyanogen | 4.090 | 5.015 | -0.925 |
C2N2 | Cyanogen | 4.090 | 5.015 | -0.925 |
C4H2 | Diacetylene | 5.896 | 6.811 | -0.915 |
C4H2 | Diacetylene | 5.896 | 6.811 | -0.914 |
C4H10O | Methyl propyl ether | 7.968 | 8.860 | -0.892 |
CH3CCCH3 | 2-Butyne | 6.599 | 7.480 | -0.881 |
P4 | Phosphorus tetramer | 12.720 | 13.589 | -0.869 |
F2SO | Thionyl Fluoride | 3.064 | 3.927 | -0.862 |
SO3 | Sulfur trioxide | 3.435 | 4.297 | -0.862 |
CHOCHCHCH3 | 2-Butenal | 7.640 | 8.500 | -0.860 |
N2O | Nitrous oxide | 2.152 | 2.998 | -0.846 |
N2O | Nitrous oxide | 2.152 | 2.998 | -0.846 |
C5H12O | Propane, 1-ethoxy- | 9.838 | 10.680 | -0.841 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.216 | 8.049 | -0.834 |
SiF4 | Silicon tetrafluoride | 2.502 | 3.319 | -0.817 |
CH2CHCH2CH3 | 1-Butene | 7.028 | 7.830 | -0.802 |
CHONH2 | formamide | 3.287 | 4.080 | -0.793 |
CHONH2 | formamide | 3.287 | 4.080 | -0.793 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 3.610 | 4.400 | -0.790 |
Si2H6 | disilane | 8.627 | 9.410 | -0.783 |
GeF4 | Germanium tetrafluoride | 3.267 | 4.050 | -0.783 |
C4H8O2 | Ethyl acetate | 7.859 | 8.620 | -0.761 |
C3H7ONO | Propyl nitrite | 7.746 | 8.500 | -0.754 |
C3F6 | hexafluoropropene | 5.086 | 5.838 | -0.753 |
PF5 | Phosphorus pentafluoride | 2.904 | 3.650 | -0.746 |
NH3 | Ammonia | 1.363 | 2.103 | -0.740 |
NH3 | Ammonia | 1.363 | 2.103 | -0.740 |
SiH4 | Silane | 4.050 | 4.777 | -0.727 |
C4H10O | 1-Butanol | 7.846 | 8.570 | -0.724 |
SiH4 | Silane | 4.054 | 4.777 | -0.723 |
CH2CCH2 | allene | 4.977 | 5.690 | -0.713 |
C3H7OC3H7 | di-n-propyl ether | 11.518 | 12.219 | -0.702 |
HCOOH | Formic acid | 2.620 | 3.319 | -0.699 |
HCN | Hydrogen cyanide | 1.903 | 2.593 | -0.690 |
C4H10O | 2-Butanol, (.+/-.)- | 7.879 | 8.570 | -0.690 |
H2O | Water | 0.813 | 1.501 | -0.688 |
H2O | Water | 0.814 | 1.501 | -0.687 |
CH3OH | Methyl alcohol | 2.523 | 3.210 | -0.686 |
C3H7ONO | Propyl nitrite | 7.818 | 8.500 | -0.682 |
C4H5N | (E)-2-Butenenitrile | 7.529 | 8.201 | -0.672 |
CH3CH2CH2CH3 | Butane | 7.349 | 8.020 | -0.671 |
CH3CHCHCH3 | 2-Butene, (E)- | 7.211 | 7.880 | -0.669 |
CH3NH2 | methyl amine | 3.108 | 3.754 | -0.645 |
PH3 | Phosphine | 3.595 | 4.237 | -0.642 |
PH3 | Phosphine | 3.595 | 4.237 | -0.641 |
HCOOH | Formic acid | 2.679 | 3.319 | -0.640 |
BF3 | Borane, trifluoro- | 1.789 | 2.420 | -0.631 |
C5H9N | Propanenitrile, 2,2-dimethyl- | 8.973 | 9.591 | -0.618 |
O2 | Oxygen diatomic | 0.951 | 1.562 | -0.611 |
O2 | Oxygen diatomic | 0.951 | 1.562 | -0.611 |
C3H7OC3H7 | di-n-propyl ether | 11.614 | 12.219 | -0.606 |
NO | Nitric oxide | 1.114 | 1.698 | -0.584 |
CH3CN | Acetonitrile | 3.708 | 4.280 | -0.572 |
F2 | Fluorine diatomic | 0.626 | 1.160 | -0.535 |
F2 | Fluorine diatomic | 0.626 | 1.160 | -0.535 |
CH3F | Methyl fluoride | 2.005 | 2.540 | -0.535 |
CH3F | Methyl fluoride | 2.005 | 2.540 | -0.534 |
C2H6 | Ethane | 3.712 | 4.226 | -0.514 |
FCN | Cyanogen fluoride | 2.059 | 2.550 | -0.491 |
C24H12 | Coronene | 42.049 | 42.499 | -0.450 |
C2H6 | Ethane | 3.797 | 4.226 | -0.430 |
HF | Hydrogen fluoride | 0.372 | 0.800 | -0.428 |
HF | Hydrogen fluoride | 0.372 | 0.800 | -0.428 |
N2 | Nitrogen diatomic | 1.299 | 1.710 | -0.411 |
N2 | Nitrogen diatomic | 1.299 | 1.710 | -0.411 |
CO | Carbon monoxide | 1.543 | 1.953 | -0.410 |
CO | Carbon monoxide | 1.543 | 1.953 | -0.410 |
C3H8 | Propane | 5.584 | 5.921 | -0.337 |
B2H6 | Diborane | 4.806 | 5.115 | -0.310 |
B2H6 | Diborane | 4.808 | 5.115 | -0.307 |
Ne | Neon atom | 0.083 | 0.381 | -0.298 |
GeH4 | Germane | 4.704 | 4.770 | -0.066 |
B3N3H6 | borazine | 8.490 | 8.000 | 0.490 |
Be | Beryllium atom | 6.267 | 5.600 | 0.667 |
Be | Beryllium atom | 6.267 | 5.600 | 0.667 |
C10H8 | Azulene | 17.120 | 15.520 | 1.600 |
CaO | Calcium monoxide | 6.288 | 2.841 | 3.448 |
MgO | magnesium oxide | 6.449 | 1.750 | 4.699 |