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Comparison of polarizabilities for BLYP/6-31+G**

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.756    
Li Lithium atom 20.141 24.330 -4.189
Na Sodium atom 21.043 24.110 -3.066
CSe2 Carbon diselenide 9.561 11.269 -1.708
Cl2 Chlorine diatomic 3.364 4.610 -1.246
H2Se Hydrogen selenide 3.657 4.770 -1.114
Cl Chlorine atom 1.122 2.180 -1.058
TiCl4 Titanium tetrachloride 13.967 15.001 -1.034
CH2CHCHCH2 1,3-Butadiene 7.894 8.881 -0.987
HBr hydrogen bromide 2.664 3.616 -0.952
SiH4 Silane 3.827 4.777 -0.950
AsCl3 Arsenous trichloride 10.458 11.370 -0.912
H2S Hydrogen sulfide 2.738 3.631 -0.892
CH3Br methyl bromide 4.750 5.610 -0.860
HCl Hydrogen chloride 1.658 2.515 -0.857
Br2 Bromine diatomic 5.587 6.431 -0.844
Ar Argon atom 0.822 1.664 -0.842
BrCN Cyanogen bromide 5.029 5.824 -0.794
PBr3 Phosphorus tribromide 13.652 14.380 -0.728
CHFCl2 fluorodichloromethane 5.906 6.611 -0.705
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.799 6.499 -0.701
CH2ClCHCl2 1,1,2-trichloroethane 9.595 10.260 -0.665
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.836 6.499 -0.663
CHBr3 bromoform 11.182 11.840 -0.658
PH3 Phosphine 3.583 4.237 -0.653
H Hydrogen atom 0.040 0.667 -0.627
(CH3)3CC(CH3)3 tetramethylbutane 14.990 15.610 -0.620
GeCl4 Germanium Tetrachloride 11.872 12.490 -0.618
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.418 8.000 -0.583
CH2FCl fluorochloromethane 3.953 4.509 -0.556
CH2ClCH2OH 2-Chloroethanol 6.386 6.880 -0.494
CH3CH2SH ethanethiol 6.934 7.380 -0.446
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.968 8.401 -0.433
HD Deuterium hydride 0.374 0.791 -0.417
H2 Hydrogen diatomic 0.374 0.787 -0.414
D2 Deuterium diatomic 0.374 0.783 -0.409
C2H4 Ethylene 3.802 4.188 -0.386
H2O Water 1.117 1.501 -0.384
CH3CH2CH2CH3 Butane 7.643 8.020 -0.377
NH3 Ammonia 1.728 2.103 -0.375
CH3OH Methyl alcohol 2.850 3.210 -0.360
C2H6 Ethane 3.867 4.226 -0.359
CH4 Methane 2.099 2.448 -0.349
HCN Hydrogen cyanide 2.246 2.593 -0.347
NH2CH2CH2CH3 1-Propanamine 7.354 7.700 -0.346
B Boron atom 2.699 3.030 -0.331
N Nitrogen atom 0.771 1.100 -0.329
N2O Nitrous oxide 2.679 2.998 -0.319
C2N2 Cyanogen 4.711 5.015 -0.303
O Oxygen atom 0.503 0.802 -0.299
NO2 Nitrogen dioxide 2.625 2.910 -0.285
CH3F Methyl fluoride 2.265 2.540 -0.275
C3H8O2 Methane, dimethoxy- 7.445 7.700 -0.255
CH3NH2 methyl amine 3.504 3.754 -0.249
CCl3CHO trichloroacetaldehyde 10.260 10.500 -0.240
CH3CH(CH3)CH3 Isobutane 7.775 8.009 -0.234
C9H20 Nonane 17.137 17.370 -0.233
CHF2Cl difluorochloromethane 4.235 4.440 -0.205
O2 Oxygen diatomic 1.357 1.562 -0.204
F Fluorine atom 0.362 0.557 -0.195
CF3Br Bromotrifluoromethane 5.456 5.650 -0.194
C2H8N2 Ethylenediamine 7.007 7.200 -0.193
CH3COCH2CH3 2-Butanone 7.998 8.190 -0.192
NO Nitric oxide 1.509 1.698 -0.189
C4H10O 1-Butanol 8.384 8.570 -0.185
HF Hydrogen fluoride 0.615 0.800 -0.185
CH3CH2COOH Propanoic Acid 6.784 6.960 -0.176
CO2 Carbon dioxide 2.341 2.507 -0.166
He Helium atom 0.057 0.208 -0.151
H2+ Hydrogen cation 0.318 0.469 -0.151
C3H7OH 1-Propanol 6.525 6.670 -0.144
C3H7NO dimethylformamide 7.669 7.809 -0.140
C5H8O Cyclopentanone 9.120 9.250 -0.129
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.943 8.049 -0.107
Ne Neon atom 0.280 0.381 -0.101
CO Carbon monoxide 1.856 1.953 -0.098
F2 Fluorine diatomic 1.064 1.160 -0.097
N2 Nitrogen diatomic 1.623 1.710 -0.087
CH3NO2 Methane, nitro- 4.718 4.800 -0.082
CH2CHCH2CH2CH3 1-pentene 9.570 9.650 -0.080
C6H10O cyclohexanone 11.001 11.061 -0.060
CHONH2 formamide 4.029 4.080 -0.050
CHONH2 formamide 4.029 4.080 -0.050
C7H16 heptane 13.334 13.371 -0.037
C6H12 hex-1-ene 11.619 11.650 -0.032
CH2CHCH2CH3 1-Butene 7.799 7.830 -0.031
FCN Cyanogen fluoride 2.524 2.550 -0.026
CH3COCH3 Acetone 6.259 6.270 -0.011
C8H18 Octane 15.232 15.239 -0.007
C5H11N Piperidine 10.324 10.320 0.005
CH2CHCHO Acrolein 6.385 6.379 0.005
C3H7OC3H7 di-n-propyl ether 12.246 12.219 0.027
C4H2 Diacetylene 6.851 6.811 0.040
C4H6O2 2,3-Butanedione 8.248 8.201 0.047
C6H15N triethylamine 13.428 13.380 0.049
C3H7OC3H7 di-n-propyl ether 12.279 12.219 0.059
CH2CHCH2CH2CH3 1-pentene 9.709 9.650 0.059
C5H11N Piperidine 10.394 10.320 0.075
C4H8O2 Ethyl acetate 8.695 8.620 0.075
C6H5F Fluorobenzene 10.307 10.200 0.107
CH3CHO Acetaldehyde 4.427 4.278 0.149
C6H5OCH3 Anisole 13.261 13.100 0.161
GeF4 Germanium tetrafluoride 4.242 4.050 0.192
C6H5OH phenol 11.181 10.909 0.272
C3H7ONO Propyl nitrite 8.794 8.500 0.294
C3H7ONO Propyl nitrite 8.862 8.500 0.363
CO Carbon monoxide 2.378 1.953 0.425
C6H5Cl chlorobenzene 12.287 11.861 0.426
SF6 Sulfur Hexafluoride 4.917 4.490 0.427
C3H2N2 Malononitrile 6.217 5.790 0.428
C3H5Cl 1-Propene, 3-chloro- 7.842 7.400 0.441
C6H5CH3 toluene 12.323 11.861 0.462
SeF6 Selenium hexafluoride 5.785 5.320 0.465
C6H4O2 parabenzoquinone 11.780 11.229 0.550
C6H5CHCH2 Styrene 15.126 14.409 0.717
C6H4Cl2 1,3-dichlorobenzene 14.447 13.729 0.717
Be Beryllium atom 6.441 5.600 0.841
C16H10 Pyrene 30.641 29.720 0.921
C6H5CN phenyl cyanide 13.084 11.981 1.103
C14H10 Anthracene 27.891 26.700 1.192
C12H10 biphenyl 22.146 19.640 2.505
C10H8 Azulene 19.779 15.520 4.259
CaO Calcium monoxide 12.136 2.841 9.296