III.G.11. |
Comparison of polarizabilities for LSDA/3-21G*
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 6.704 | ||
C60 | Buckminsterfullerene | 65.567 | 79.000 | -13.432 |
NaLi | lithium sodium | 33.726 | 39.999 | -6.274 |
NaLi | lithium sodium | 33.726 | 39.999 | -6.274 |
ClF3 | Chlorine trifluoride | 2.562 | 7.483 | -4.922 |
SiH3Cl | chlorosilane | 4.479 | 9.113 | -4.634 |
ClF3 | Chlorine trifluoride | 2.915 | 7.483 | -4.568 |
PBr3 | Phosphorus tribromide | 10.088 | 14.380 | -4.292 |
CH2ClCH2CH3 | Propane, 1-chloro- | 5.983 | 10.000 | -4.017 |
CH2ClCH2CH3 | Propane, 1-chloro- | 6.042 | 10.000 | -3.958 |
TiCl4 | Titanium tetrachloride | 11.044 | 15.001 | -3.957 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.127 | 17.886 | -3.759 |
(CH3)3CC(CH3)3 | tetramethylbutane | 12.060 | 15.610 | -3.550 |
CSe2 | Carbon diselenide | 7.782 | 11.269 | -3.488 |
PCl3 | Phosphorus trichloride | 7.377 | 10.634 | -3.257 |
As4 | Arsenic tetramer | 14.148 | 17.293 | -3.145 |
AsCl3 | Arsenous trichloride | 8.234 | 11.370 | -3.136 |
SiCl4 | Silane, tetrachloro- | 8.161 | 11.269 | -3.109 |
GeCl4 | Germanium Tetrachloride | 9.433 | 12.490 | -3.057 |
BBr3 | Boron tribromide | 8.379 | 11.351 | -2.972 |
CH2Br2 | dibromomethane | 5.728 | 8.680 | -2.952 |
C5H11Cl | Pentane, 1-chloro- | 9.211 | 12.000 | -2.789 |
BCl3 | Borane, trichloro- | 5.938 | 8.700 | -2.762 |
C6H4Cl2 | 1,3-dichlorobenzene | 10.979 | 13.729 | -2.750 |
Cl2CS | Thiophosgene | 6.842 | 9.573 | -2.731 |
C2H3Br | vinyl bromide | 4.913 | 7.590 | -2.677 |
C6H5F | Fluorobenzene | 7.543 | 10.200 | -2.657 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.766 | 8.401 | -2.634 |
HCCCl | Chloroacetylene | 3.447 | 6.070 | -2.623 |
C5H12 | Propane, 2,2-dimethyl- | 7.726 | 10.240 | -2.513 |
C6H12 | hex-1-ene | 9.172 | 11.650 | -2.479 |
N2O4 | Dinitrogen tetroxide | 4.033 | 6.495 | -2.462 |
C2H6O2S | Dimethyl sulfone | 5.960 | 8.401 | -2.440 |
P4 | Phosphorus tetramer | 11.153 | 13.589 | -2.436 |
C4H5N | Pyrrole | 5.521 | 7.940 | -2.418 |
Br2 | Bromine diatomic | 4.025 | 6.431 | -2.406 |
Br2 | Bromine diatomic | 4.025 | 6.431 | -2.406 |
C6H10 | 1-Hexyne | 8.511 | 10.900 | -2.389 |
CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | 7.571 | 9.879 | -2.309 |
C5H10 | 2-Pentene, (E)- | 7.671 | 9.839 | -2.168 |
C2H4S | Thiirane | 4.778 | 6.910 | -2.132 |
C2H4S | Thiirane | 4.778 | 6.910 | -2.132 |
BrCN | Cyanogen bromide | 3.695 | 5.824 | -2.129 |
BrCN | Cyanogen bromide | 3.695 | 5.824 | -2.129 |
CH3CH2SH | ethanethiol | 5.264 | 7.380 | -2.115 |
C5H12O | Propane, 1-ethoxy- | 8.566 | 10.680 | -2.114 |
CF3Br | Bromotrifluoromethane | 3.558 | 5.650 | -2.092 |
Cl2 | Chlorine diatomic | 2.523 | 4.610 | -2.087 |
Cl2 | Chlorine diatomic | 2.523 | 4.610 | -2.087 |
CH3CH2SH | ethanethiol | 5.304 | 7.380 | -2.075 |
C2H5Br | Ethyl bromide | 5.207 | 7.280 | -2.074 |
CH3Br | methyl bromide | 3.550 | 5.610 | -2.060 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.454 | 6.499 | -2.045 |
C4H6O2 | 2,3-Butanedione | 6.180 | 8.201 | -2.020 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.486 | 6.499 | -2.014 |
C5H10 | Cyclopentane | 7.190 | 9.170 | -1.980 |
Si2H6 | disilane | 7.439 | 9.410 | -1.970 |
Si2H6 | disilane | 7.439 | 9.410 | -1.970 |
C4H2 | Diacetylene | 4.841 | 6.811 | -1.970 |
C4H2 | Diacetylene | 4.841 | 6.811 | -1.970 |
SeF6 | Selenium hexafluoride | 3.365 | 5.320 | -1.955 |
CHOCHCHCH3 | 2-Butenal | 6.563 | 8.500 | -1.937 |
SF6 | Sulfur Hexafluoride | 2.566 | 4.490 | -1.924 |
SF6 | Sulfur Hexafluoride | 2.566 | 4.490 | -1.924 |
H2Se | Hydrogen selenide | 2.846 | 4.770 | -1.924 |
H2Se | Hydrogen selenide | 2.846 | 4.770 | -1.924 |
C4H10O | Methyl propyl ether | 6.939 | 8.860 | -1.921 |
C4H6O2 | 2,3-Butanedione | 6.280 | 8.201 | -1.920 |
PF3 | Phosphorus trifluoride | 2.495 | 4.414 | -1.919 |
C4H6O2 | 2,3-Butanedione | 6.282 | 8.201 | -1.919 |
C5H9N | Propanenitrile, 2,2-dimethyl- | 7.689 | 9.591 | -1.902 |
BeH2 | beryllium dihydride | 2.481 | 4.340 | -1.859 |
BeH2 | beryllium dihydride | 2.481 | 4.340 | -1.859 |
CH2CHCH2CH3 | 1-Butene | 5.986 | 7.830 | -1.844 |
C4H4O2 | 2-Oxetanone, 4-methylene- | 6.160 | 8.000 | -1.841 |
CH3CCH | propyne | 3.721 | 5.550 | -1.829 |
C4H10O | 2-Butanol, (.+/-.)- | 6.757 | 8.570 | -1.813 |
CH3CCCH3 | 2-Butyne | 5.715 | 7.480 | -1.766 |
C4H8O2 | Ethyl acetate | 6.855 | 8.620 | -1.765 |
OCS | Carbonyl sulfide | 3.338 | 5.090 | -1.753 |
C4H5N | (E)-2-Butenenitrile | 6.478 | 8.201 | -1.723 |
CH3CH2CH2CH3 | Butane | 6.304 | 8.020 | -1.716 |
CH2CO | Ketene | 2.707 | 4.400 | -1.693 |
HBr | hydrogen bromide | 1.924 | 3.616 | -1.692 |
HBr | hydrogen bromide | 1.924 | 3.616 | -1.692 |
CH3CHCHCH3 | 2-Butene, (E)- | 6.192 | 7.880 | -1.688 |
AsH3 | Arsine | 3.782 | 5.468 | -1.686 |
C3H7ONO | Propyl nitrite | 6.844 | 8.500 | -1.656 |
C2N2 | Cyanogen | 3.417 | 5.015 | -1.598 |
C2N2 | Cyanogen | 3.417 | 5.015 | -1.598 |
C3F6 | hexafluoropropene | 4.244 | 5.838 | -1.594 |
CH3Cl | Methyl chloride | 2.835 | 4.416 | -1.581 |
H2S | Hydrogen sulfide | 2.052 | 3.631 | -1.578 |
H2S | Hydrogen sulfide | 2.052 | 3.631 | -1.578 |
Xe | Xenon atom | 2.449 | 4.005 | -1.556 |
CH2FCl | fluorochloromethane | 2.959 | 4.509 | -1.550 |
CF3CH2F | 1,1,1,2-tetrafluoroethane | 3.012 | 4.549 | -1.537 |
C3H7ONO | Propyl nitrite | 7.005 | 8.500 | -1.495 |
CH2CCH2 | allene | 4.206 | 5.690 | -1.484 |
CH2CCH2 | allene | 4.206 | 5.690 | -1.484 |
C3H6O3 | 1,3,5-Trioxane | 5.537 | 7.020 | -1.482 |
O3 | Ozone | 1.607 | 3.079 | -1.472 |
O3 | Ozone | 1.607 | 3.079 | -1.472 |
SO2 | Sulfur dioxide | 2.447 | 3.882 | -1.435 |
F2SO | Thionyl Fluoride | 2.520 | 3.927 | -1.407 |
SO3 | Sulfur trioxide | 2.891 | 4.297 | -1.406 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 3.005 | 4.400 | -1.394 |
SiH4 | Silane | 3.403 | 4.777 | -1.374 |
SiH4 | Silane | 3.403 | 4.777 | -1.374 |
PF5 | Phosphorus pentafluoride | 2.291 | 3.650 | -1.359 |
NO2 | Nitrogen dioxide | 1.588 | 2.910 | -1.323 |
NO2 | Nitrogen dioxide | 1.588 | 2.910 | -1.323 |
HCl | Hydrogen chloride | 1.200 | 2.515 | -1.315 |
HCl | Hydrogen chloride | 1.200 | 2.515 | -1.315 |
GeF4 | Germanium tetrafluoride | 2.789 | 4.050 | -1.261 |
SiF4 | Silicon tetrafluoride | 2.070 | 3.319 | -1.249 |
N2O | Nitrous oxide | 1.753 | 2.998 | -1.245 |
N2O | Nitrous oxide | 1.753 | 2.998 | -1.245 |
PH3 | Phosphine | 3.013 | 4.237 | -1.223 |
PH3 | Phosphine | 3.013 | 4.237 | -1.223 |
NH3 | Ammonia | 0.923 | 2.103 | -1.179 |
NH3 | Ammonia | 0.923 | 2.103 | -1.179 |
HCOOH | Formic acid | 2.171 | 3.319 | -1.149 |
C3H8 | Propane | 4.775 | 5.921 | -1.147 |
NF3 | Nitrogen trifluoride | 1.701 | 2.810 | -1.109 |
HCOOH | Formic acid | 2.223 | 3.319 | -1.096 |
HCN | Hydrogen cyanide | 1.532 | 2.593 | -1.061 |
H2CO | Formaldehyde | 1.770 | 2.770 | -0.999 |
BF3 | Borane, trifluoro- | 1.422 | 2.420 | -0.998 |
B2H6 | Diborane | 4.145 | 5.115 | -0.970 |
B2H6 | Diborane | 4.145 | 5.115 | -0.970 |
CH3CHO | Acetaldehyde | 3.321 | 4.278 | -0.957 |
H2O | Water | 0.640 | 1.501 | -0.861 |
H2O | Water | 0.640 | 1.501 | -0.861 |
FCN | Cyanogen fluoride | 1.690 | 2.550 | -0.860 |
NO | Nitric oxide | 0.877 | 1.698 | -0.821 |
NO | Nitric oxide | 0.877 | 1.698 | -0.821 |
O2 | Oxygen diatomic | 0.768 | 1.562 | -0.794 |
O2 | Oxygen diatomic | 0.768 | 1.562 | -0.794 |
CH3F | Methyl fluoride | 1.759 | 2.540 | -0.781 |
CH3F | Methyl fluoride | 1.759 | 2.540 | -0.781 |
GeH4 | Germane | 4.042 | 4.770 | -0.728 |
F2 | Fluorine diatomic | 0.451 | 1.160 | -0.709 |
F2 | Fluorine diatomic | 0.451 | 1.160 | -0.709 |
CO | Carbon monoxide | 1.260 | 1.953 | -0.693 |
CO | Carbon monoxide | 1.260 | 1.953 | -0.693 |
N2 | Nitrogen diatomic | 1.029 | 1.710 | -0.681 |
N2 | Nitrogen diatomic | 1.029 | 1.710 | -0.681 |
N2 | Nitrogen diatomic | 1.029 | 1.710 | -0.681 |
B3N3H6 | borazine | 7.345 | 8.000 | -0.656 |
HF | Hydrogen fluoride | 0.261 | 0.800 | -0.539 |
HF | Hydrogen fluoride | 0.261 | 0.800 | -0.539 |
Be | Beryllium atom | 5.897 | 5.600 | 0.297 |
Be | Beryllium atom | 5.897 | 5.600 | 0.297 |
MgO | magnesium oxide | 6.446 | 1.750 | 4.696 |
CaO | Calcium monoxide | 11.260 | 2.841 | 8.419 |
CaO | Calcium monoxide | 11.260 | 2.841 | 8.419 |