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Comparison of polarizabilities for BLYP/3-21G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.828    
C60 Buckminsterfullerene 67.585 79.000 -11.415
C16H10 Pyrene 24.613 29.720 -5.107
SiH3Cl chlorosilane 4.420 9.113 -4.694
ClF3 Chlorine trifluoride 2.858 7.483 -4.625
C14H10 Anthracene 22.287 26.700 -4.413
C6H5Br bromobenzene 10.296 14.700 -4.404
ClF3 Chlorine trifluoride 3.144 7.483 -4.339
CH2ClCH2CH3 Propane, 1-chloro- 6.067 10.000 -3.933
CH2ClCH2CH3 Propane, 1-chloro- 6.161 10.000 -3.839
PBr3 Phosphorus tribromide 10.628 14.380 -3.752
C24H12 Coronene 38.903 42.499 -3.596
(CH3)3CC(CH3)3 tetramethylbutane 12.133 15.610 -3.477
TiCl4 Titanium tetrachloride 11.552 15.001 -3.449
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.444 17.886 -3.442
CHBr3 bromoform 8.476 11.840 -3.364
C10H8 naphthalene 14.069 17.400 -3.330
CSe2 Carbon diselenide 7.940 11.269 -3.330
C10H22 Decane 15.951 19.100 -3.148
CH2CHCHCH2 1,3-Butadiene 5.767 8.881 -3.114
C9H20 Nonane 14.324 17.370 -3.046
C6H5CHO benzaldehyde 9.921 12.800 -2.879
C6H5CHCH2 Styrene 11.531 14.409 -2.878
CS2 Carbon disulfide 5.931 8.749 -2.817
C6H5OCH3 Anisole 10.287 13.100 -2.812
BBr3 Boron tribromide 8.579 11.351 -2.772
AsCl3 Arsenous trichloride 8.620 11.370 -2.750
C6H15N triethylamine 10.638 13.380 -2.742
CH2Br2 dibromomethane 5.971 8.680 -2.709
CH2ClCHCl2 1,1,2-trichloroethane 7.560 10.260 -2.700
BCl3 Borane, trichloro- 6.022 8.700 -2.678
CH3CHBrCH3 i-propyl bromide 6.939 9.600 -2.661
HCCCl Chloroacetylene 3.459 6.070 -2.611
GeCl4 Germanium Tetrachloride 9.882 12.490 -2.608
C2H3Br vinyl bromide 5.001 7.590 -2.589
As4 Arsenic tetramer 14.725 17.293 -2.568
C8H18 Octane 12.703 15.239 -2.536
Cl2CS Thiophosgene 7.048 9.573 -2.525
C6H5OH phenol 8.384 10.909 -2.525
C6H5F Fluorobenzene 7.690 10.200 -2.510
C12H10 biphenyl 17.143 19.640 -2.497
CCl3CHO trichloroacetaldehyde 8.007 10.500 -2.493
C6H4Cl2 1,3-dichlorobenzene 11.246 13.729 -2.484
C6H5Cl chlorobenzene 9.379 11.861 -2.482
C6H4O2 parabenzoquinone 8.785 11.229 -2.444
C6H5CH3 toluene 9.442 11.861 -2.419
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.002 8.401 -2.399
C6H12 hex-1-ene 9.255 11.650 -2.395
C6H6 Benzene 7.624 9.959 -2.336
CCl4 Carbon tetrachloride 7.668 10.002 -2.335
Na Sodium atom 21.789 24.110 -2.320
C4H5N Pyrrole 5.624 7.940 -2.316
CH2Cl2 Methylene chloride 4.360 6.659 -2.299
C7H16 heptane 11.089 13.371 -2.282
C6H12 Cyclohexane 8.726 11.000 -2.274
Br2 Bromine diatomic 4.180 6.431 -2.252
C10H16 adamantane 13.696 15.930 -2.234
Li Lithium atom 22.102 24.330 -2.228
C2H6O2S Dimethyl sulfone 6.182 8.401 -2.219
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.820 8.000 -2.181
Si2H6 disilane 7.254 9.410 -2.156
C6H10O cyclohexanone 8.906 11.061 -2.154
CHCl3 Chloroform 5.990 8.129 -2.139
CH3SCH3 Dimethyl sulfide 5.416 7.550 -2.134
CH2CHCH2CH2CH3 1-pentene 7.519 9.650 -2.131
C5H10O 3-Pentanone 7.811 9.930 -2.119
C4H4O Furan 5.119 7.230 -2.111
CH3CH2CH2Br n-propyl bromide 6.962 9.070 -2.108
C3F8 perfluoropropane 4.427 6.525 -2.098
C3H7OC3H7 di-n-propyl ether 10.129 12.219 -2.091
CH3CH2CH2CN Butanenitrile 6.314 8.400 -2.086
CHCCH2CH3 1-Butyne 5.328 7.410 -2.082
CHFCl2 fluorodichloromethane 4.539 6.611 -2.072
BrCN Cyanogen bromide 3.758 5.824 -2.066
CH3CH2SH ethanethiol 5.331 7.380 -2.049
C6H5CN phenyl cyanide 9.944 11.981 -2.037
C2H4S Thiirane 4.880 6.910 -2.030
C2H8N2 Ethylenediamine 5.176 7.200 -2.024
CH3I methyl iodide 5.302 7.325 -2.023
CH2CHCH2CH2CH3 1-pentene 7.636 9.650 -2.014
CH3CH2SH ethanethiol 5.369 7.380 -2.010
N2O4 Dinitrogen tetroxide 4.491 6.495 -2.004
P Phosphorus atom 1.642 3.630 -1.988
C3H4N2 1H-Imidazole 5.114 7.090 -1.976
CH3Br methyl bromide 3.636 5.610 -1.974
HI Hydrogen iodide 3.482 5.453 -1.971
C2H5Br Ethyl bromide 5.317 7.280 -1.963
C5H11N Piperidine 8.357 10.320 -1.963
Cl2 Chlorine diatomic 2.657 4.610 -1.953
C3H7OC3H7 di-n-propyl ether 10.273 12.219 -1.946
C4H2 Diacetylene 4.866 6.811 -1.945
C5H8O Cyclopentanone 7.307 9.250 -1.942
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.567 6.499 -1.932
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.570 6.499 -1.929
NH2CH2CH2CH3 1-Propanamine 5.771 7.700 -1.929
CF3Br Bromotrifluoromethane 3.734 5.650 -1.916
C4H6O2 2,3-Butanedione 6.286 8.201 -1.915
H2Se Hydrogen selenide 2.856 4.770 -1.915
C5H10 Cyclopentane 7.262 9.170 -1.908
CH3COCH2CH3 2-Butanone 6.294 8.190 -1.896
CH2CHCHO Acrolein 4.513 6.379 -1.866
CH3SOCH3 Dimethyl sulfoxide 6.113 7.969 -1.856
C4H6O2 2,3-Butanedione 6.349 8.201 -1.851
CH3CCH propyne 3.708 5.550 -1.842
C4H10O Methyl propyl ether 7.018 8.860 -1.842
CF2Cl2 difluorodichloromethane 4.543 6.370 -1.827
C3H7NO dimethylformamide 5.989 7.809 -1.820
CH2ClCH2OH 2-Chloroethanol 5.072 6.880 -1.808
CH2CHCH2CH3 1-Butene 6.024 7.830 -1.807
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.251 8.049 -1.799
CH3CH2COOH Propanoic Acid 5.215 6.960 -1.745
CH2CHCHO Acrolein 4.642 6.379 -1.738
CH3CH(CH3)CH3 Isobutane 6.281 8.009 -1.728
OCS Carbonyl sulfide 3.376 5.090 -1.714
CH3CH2CH2CH3 Butane 6.329 8.020 -1.691
AsH3 Arsine 3.781 5.468 -1.687
C4H10O 1-Butanol 6.886 8.570 -1.684
HBr hydrogen bromide 1.936 3.616 -1.680
SF6 Sulfur Hexafluoride 2.822 4.490 -1.668
CH2CO Ketene 2.734 4.400 -1.666
SeF6 Selenium hexafluoride 3.657 5.320 -1.663
CF3Cl Methane, chlorotrifluoro- 2.997 4.650 -1.653
C2F6 hexafluoroethane 3.017 4.668 -1.650
C4H8O2 Ethyl acetate 6.997 8.620 -1.623
C3H8O2 Methane, dimethoxy- 6.087 7.700 -1.613
C2H2 Acetylene 1.897 3.487 -1.590
H2S Hydrogen sulfide 2.047 3.631 -1.584
CH2CHCH3 Propene 4.418 5.990 -1.572
CH3CH2CHO Propanal 4.783 6.350 -1.567
C2N2 Cyanogen 3.459 5.015 -1.555
CF3CHF2 pentafluoroethane 3.076 4.623 -1.547
Xe Xenon atom 2.469 4.005 -1.537
C2H5CN ethyl cyanide 4.716 6.240 -1.524
CH3Cl Methyl chloride 2.894 4.416 -1.522
SiH4 Silane 3.282 4.777 -1.496
HCOOC2H5 Ethyl formate 5.406 6.880 -1.474
CH3COCH3 Acetone 4.800 6.270 -1.469
C3H7ONO Propyl nitrite 7.035 8.500 -1.465
CH2FCl fluorochloromethane 3.046 4.509 -1.463
CH3SH Methanethiol 3.724 5.186 -1.463
CH2CCH2 allene 4.232 5.690 -1.458
C3H6 Cyclopropane 4.191 5.640 -1.449
C2H4 Ethylene 2.739 4.188 -1.449
CF3CH2F 1,1,1,2-tetrafluoroethane 3.109 4.549 -1.441
C3H5Cl 1-Propene, 3-chloro- 5.983 7.400 -1.417
O3 Ozone 1.674 3.079 -1.406
CHONH2 formamide 2.680 4.080 -1.399
CHONH2 formamide 2.680 4.080 -1.399
Cl Chlorine atom 0.783 2.180 -1.397
C3F6 hexafluoropropene 4.444 5.838 -1.395
SO2 Sulfur dioxide 2.508 3.882 -1.375
C3H7OH 1-Propanol 5.301 6.670 -1.369
CHF2Cl difluorochloromethane 3.080 4.440 -1.359
N2H4 Hydrazine 2.101 3.460 -1.359
CH3NO2 Methane, nitro- 3.445 4.800 -1.355
C3H7OH 1-Propanol 5.321 6.670 -1.349
C3H6O3 1,3,5-Trioxane 5.683 7.020 -1.336
CH3OCH3 Dimethyl ether 3.838 5.160 -1.322
CH3CH2OH Ethanol 3.800 5.112 -1.312
HCl Hydrogen chloride 1.204 2.515 -1.311
F2SO Thionyl Fluoride 2.635 3.927 -1.292
C3H7ONO Propyl nitrite 7.216 8.500 -1.284
SO3 Sulfur trioxide 3.017 4.297 -1.280
NO2 Nitrogen dioxide 1.649 2.910 -1.261
PH3 Phosphine 2.977 4.237 -1.260
C6F6 hexafluorobenzene 8.322 9.580 -1.258
PF5 Phosphorus pentafluoride 2.417 3.650 -1.233
N2O Nitrous oxide 1.786 2.998 -1.212
C2H4O Ethylene oxide 3.254 4.431 -1.176
C3H2N2 Malononitrile 4.645 5.790 -1.144
C3H8 Propane 4.780 5.921 -1.141
CHF3 Methane, trifluoro- 1.662 2.801 -1.139
CH3CN Acetonitrile 3.158 4.280 -1.122
GeF4 Germanium tetrafluoride 2.937 4.050 -1.113
HCOOH Formic acid 2.208 3.319 -1.112
Ar Argon atom 0.583 1.664 -1.081
CH3NH2 methyl amine 2.679 3.754 -1.074
B2H6 Diborane 4.059 5.115 -1.057
HCN Hydrogen cyanide 1.539 2.593 -1.054
NH3 Ammonia 1.050 2.103 -1.053
HCOOH Formic acid 2.269 3.319 -1.051
CH2F2 Methane, difluoro- 1.726 2.761 -1.035
C2H6 Ethane 3.192 4.226 -1.034
H2CO Formaldehyde 1.759 2.770 -1.011
NF3 Nitrogen trifluoride 1.832 2.810 -0.978
CH3OH Methyl alcohol 2.236 3.210 -0.974
C2H6 Ethane 3.256 4.226 -0.970
CH3CHO Acetaldehyde 3.327 4.278 -0.951
B Boron atom 2.090 3.030 -0.940
CO2 Carbon dioxide 1.586 2.507 -0.922
C2H5F fluoroethane 3.273 4.164 -0.891
H2O Water 0.673 1.501 -0.828
FCN Cyanogen fluoride 1.725 2.550 -0.825
NO Nitric oxide 0.892 1.698 -0.806
CH3F Methyl fluoride 1.754 2.540 -0.786
GeH4 Germane 3.994 4.770 -0.776
O2 Oxygen diatomic 0.792 1.562 -0.770
CH4 Methane 1.729 2.448 -0.719
CO Carbon monoxide 1.257 1.953 -0.696
F2 Fluorine diatomic 0.478 1.160 -0.682
N2 Nitrogen diatomic 1.031 1.710 -0.679
B3N3H6 borazine 7.423 8.000 -0.577
HF Hydrogen fluoride 0.275 0.800 -0.525
Ne Neon atom 0.018 0.381 -0.363
CO Carbon monoxide 1.642 1.953 -0.311
C10H8 Azulene 15.414 15.520 -0.106
Be Beryllium atom 5.771 5.600 0.171
N2 Nitrogen diatomic 9.898 1.710 8.188
CaO Calcium monoxide 11.931 2.841 9.090