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Comparison of polarizabilities for PBEPBE/cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.728    
CH3CHClCH2CH3 Butane, 2-chloro- 8.558 12.499 -3.941
PBr3 Phosphorus tribromide 10.988 14.380 -3.391
CH2ClCH2CH3 Propane, 1-chloro- 6.714 10.000 -3.286
CSe2 Carbon diselenide 7.987 11.269 -3.282
C6H5Br bromobenzene 11.426 14.700 -3.274
C2F6 hexafluoroethane 3.547 6.819 -3.273
CH2ClCH2CH3 Propane, 1-chloro- 6.775 10.000 -3.225
CHBr3 bromoform 8.618 11.840 -3.221
Li Lithium atom 21.109 24.330 -3.221
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.570 11.301 -2.731
CS2 Carbon disulfide 6.030 8.749 -2.719
AsCl3 Arsenous trichloride 8.659 11.370 -2.712
GeCl4 Germanium Tetrachloride 9.843 12.490 -2.648
CH2Br2 dibromomethane 6.104 8.680 -2.576
BCl3 Borane, trichloro- 6.158 8.700 -2.542
CH2ClCHCl2 1,1,2-trichloroethane 7.825 10.260 -2.435
CCl4 Carbon tetrachloride 7.654 10.002 -2.348
C16H10 Pyrene 27.376 29.720 -2.344
SiCl4 Silane, tetrachloro- 8.932 11.269 -2.337
Br2 Bromine diatomic 4.178 6.431 -2.254
CCl3CHO trichloroacetaldehyde 8.249 10.500 -2.252
CH3CCl3 Ethane, 1,1,1-trichloro- 7.960 10.120 -2.160
CH2Cl2 Methylene chloride 4.505 6.659 -2.155
CH2CHCHCH2 1,3-Butadiene 6.729 8.881 -2.151
C2H3Br vinyl bromide 5.451 7.590 -2.139
CFCl3 Trichloromonofluoromethane 6.120 8.249 -2.130
HCCCl Chloroacetylene 3.984 6.070 -2.086
CHCl3 Chloroform 6.050 8.129 -2.079
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.341 8.401 -2.060
C5H12O 1-Pentanol 9.552 11.581 -2.029
CHClCCl2 Trichloroethylene 7.753 9.751 -1.998
CHFCl2 fluorodichloromethane 4.622 6.611 -1.989
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.055 8.030 -1.975
CH3CHBrCH3 i-propyl bromide 7.651 9.600 -1.949
Cl2 Chlorine diatomic 2.661 4.610 -1.949
CCl2O Phosgene 4.860 6.790 -1.930
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.297 8.150 -1.854
H2Se Hydrogen selenide 2.948 4.770 -1.822
BrCN Cyanogen bromide 4.003 5.824 -1.821
C14H10 Anthracene 24.888 26.700 -1.812
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.214 8.000 -1.787
CH3Br methyl bromide 3.826 5.610 -1.784
CH3CHCl2 Ethane, 1,1-dichloro- 6.414 8.161 -1.746
CH2CHCl Ethene, chloro- 4.666 6.410 -1.744
CF2Cl2 difluorodichloromethane 4.628 6.370 -1.743
P Phosphorus atom 1.896 3.630 -1.734
(CH3)3CC(CH3)3 tetramethylbutane 13.922 15.610 -1.688
CH2CHCHCH2 1,3-Butadiene 7.195 8.881 -1.686
CH2CCl2 Ethene, 1,1-dichloro- 6.154 7.830 -1.676
HBr hydrogen bromide 1.941 3.616 -1.675
CF3Br Bromotrifluoromethane 3.989 5.650 -1.661
C2H4S Thiirane 5.262 6.910 -1.648
BeH2 beryllium dihydride 2.714 4.340 -1.627
C5H11Cl Pentane, 1-chloro- 10.392 12.000 -1.608
CH3CH2Cl Ethyl chloride 4.983 6.590 -1.607
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.426 8.000 -1.575
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.939 6.499 -1.561
CH3SCH3 Dimethyl sulfide 6.004 7.550 -1.546
C2H5Br Ethyl bromide 5.762 7.280 -1.519
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.987 6.499 -1.512
OCS Carbonyl sulfide 3.593 5.090 -1.497
C6H5CHO benzaldehyde 11.326 12.800 -1.474
C10H8 naphthalene 15.934 17.400 -1.466
CH3CH2CH2Br n-propyl bromide 7.605 9.070 -1.465
C6H5OCH3 Anisole 11.639 13.100 -1.460
CH3CH2SH ethanethiol 5.926 7.380 -1.454
CF3Cl Methane, chlorotrifluoro- 3.215 4.650 -1.435
CH2ClCH2OH 2-Chloroethanol 5.478 6.880 -1.402
CH3CH2SH ethanethiol 5.993 7.380 -1.387
C6H4Cl2 1,3-dichlorobenzene 12.344 13.729 -1.385
C5H5N Pyridine 8.113 9.493 -1.380
H2S Hydrogen sulfide 2.270 3.631 -1.361
C6H5OH phenol 9.574 10.909 -1.335
C6H5Cl chlorobenzene 10.530 11.861 -1.331
C4H5N Pyrrole 6.618 7.940 -1.322
C3H4N2 1H-Pyrazole 5.923 7.230 -1.306
CH3Cl Methyl chloride 3.118 4.416 -1.298
CH2FCl fluorochloromethane 3.214 4.509 -1.296
O3 Ozone 1.791 3.079 -1.289
C6H4O2 parabenzoquinone 9.944 11.229 -1.285
C2H6O2S Dimethyl sulfone 7.117 8.401 -1.283
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.597 9.879 -1.283
C5H12 Propane, 2,2-dimethyl- 8.965 10.240 -1.274
C4H4O Furan 5.971 7.230 -1.259
C6H5CHCH2 Styrene 13.172 14.409 -1.238
C2H8N2 Ethylenediamine 5.973 7.200 -1.228
CH3CH2CH2CN Butanenitrile 7.189 8.400 -1.211
HCl Hydrogen chloride 1.307 2.515 -1.208
C6H15N triethylamine 12.191 13.380 -1.188
CHF2Cl difluorochloromethane 3.255 4.440 -1.185
C6H5NH2 aniline 10.398 11.581 -1.183
C4H4S Thiophene 7.833 9.010 -1.177
CHCCH2CH3 1-Butyne 6.243 7.410 -1.167
CH2CO Ketene 3.242 4.400 -1.157
C6H6 Benzene 8.816 9.959 -1.143
C3H8O2 Methane, dimethoxy- 6.559 7.700 -1.141
C6H12 Cyclohexane 9.859 11.000 -1.141
C3H4N2 1H-Imidazole 5.956 7.090 -1.134
C9H20 Nonane 16.241 17.370 -1.129
CH3CCH propyne 4.425 5.550 -1.125
NH2CH2CH2CH3 1-Propanamine 6.618 7.700 -1.082
SeF6 Selenium hexafluoride 4.246 5.320 -1.074
SO2 Sulfur dioxide 2.820 3.882 -1.062
C6H12 hex-1-ene 10.589 11.650 -1.061
C2H2 Acetylene 2.430 3.487 -1.057
C10H22 Decane 18.069 19.100 -1.030
CH3SOCH3 Dimethyl sulfoxide 6.939 7.969 -1.030
CH3CH2COOH Propanoic Acid 5.930 6.960 -1.030
NO2 Nitrogen dioxide 1.883 2.910 -1.027
C6H10O cyclohexanone 10.035 11.061 -1.026
C4H4O2 2-Oxetanone, 4-methylene- 6.977 8.000 -1.023
N2H4 Hydrazine 2.439 3.460 -1.021
C5H8O Cyclopentanone 8.229 9.250 -1.021
C5H10O 3-Pentanone 8.912 9.930 -1.018
C6H10 1-Hexyne 9.884 10.900 -1.017
C4H6O2 2,3-Butanedione 7.193 8.201 -1.008
C5H10 2-Pentene, (E)- 8.833 9.839 -1.007
C2N2 Cyanogen 4.020 5.015 -0.995
CH2CHCH2CH2CH3 1-pentene 8.664 9.650 -0.986
C6H12 Cyclohexane 10.018 11.000 -0.982
CH2CHCHO Acrolein 5.404 6.379 -0.975
CH3NO2 Methane, nitro- 3.840 4.800 -0.960
CH3CH2NH2 Ethylamine 4.917 5.870 -0.953
C5H10 Cyclopentane 8.218 9.170 -0.952
C2H6O2 1,2-Ethanediol 4.769 5.710 -0.941
SF6 Sulfur Hexafluoride 3.555 4.490 -0.935
C2H4 Ethylene 3.259 4.188 -0.929
C3H7NO dimethylformamide 6.883 7.809 -0.927
CHOCHCHCH3 2-Butenal 7.579 8.500 -0.921
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.961 7.880 -0.920
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.133 8.049 -0.917
C5H12O Propane, 1-ethoxy- 9.764 10.680 -0.915
CH3COOH Acetic acid 4.235 5.149 -0.915
N2O Nitrous oxide 2.083 2.998 -0.914
C3H8O3 1,2,3-Propanetriol 6.955 7.860 -0.905
CH3CCCH3 2-Butyne 6.585 7.480 -0.896
CHOCH2CH2CH3 Butanal 7.285 8.180 -0.895
CH2CHCH2CH2CH3 1-pentene 8.772 9.650 -0.878
CF4 Carbon tetrafluoride 1.949 2.824 -0.875
C5H11N Piperidine 9.450 10.320 -0.869
CH2CHCH2CH3 1-Butene 6.963 7.830 -0.867
C5H12 Pentane 9.018 9.879 -0.862
C4H2 Diacetylene 5.950 6.811 -0.861
C3H6 Cyclopropane 4.782 5.640 -0.858
CHONH2 formamide 3.233 4.080 -0.846
CHONH2 formamide 3.234 4.080 -0.846
C3H5Cl 1-Propene, 3-chloro- 6.557 7.400 -0.843
CH2CHCH3 Propene 5.148 5.990 -0.842
CH3CH2CH2CH3 Butane 7.192 8.020 -0.827
CH3CH2CHO Propanal 5.526 6.350 -0.824
C6H14 Hexane 10.806 11.630 -0.823
CH3CF3 Ethane, 1,1,1-trifluoro- 3.577 4.400 -0.823
C8H18 Octane 14.420 15.239 -0.819
CH3CONH2 Acetamide 4.851 5.670 -0.818
CHF3 Methane, trifluoro- 1.986 2.801 -0.814
CH3COOCH3 methyl acetate 5.999 6.811 -0.812
CH3CH2OH Ethanol 4.301 5.112 -0.811
C4H10O 2-Butanol, (.+/-.)- 7.765 8.570 -0.804
C2H4O Ethylene oxide 3.631 4.431 -0.800
C3H7OC3H7 di-n-propyl ether 11.423 12.219 -0.796
C4H10O 1-Butanol 7.776 8.570 -0.793
CH3OCH3 Dimethyl ether 4.368 5.160 -0.791
C4H8O2 Ethyl acetate 7.834 8.620 -0.786
C5H11N Piperidine 9.538 10.320 -0.782
CH3CH2CH2CH3 Butane 7.251 8.020 -0.769
C7H16 heptane 12.606 13.371 -0.765
CH3CH(CH3)CH3 Isobutane 7.246 8.009 -0.763
C2H5SC2H5 Diethyl sulfide 9.790 10.549 -0.760
CH2F2 Methane, difluoro- 2.003 2.761 -0.758
CH2CCH2 allene 4.938 5.690 -0.752
C3H7ONO Propyl nitrite 7.749 8.500 -0.751
GeF4 Germanium tetrafluoride 3.308 4.050 -0.742
CH3COCH3 Acetone 5.528 6.270 -0.741
C4H5N (E)-2-Butenenitrile 7.460 8.201 -0.740
CH3CHCHCH3 2-Butene, (E)- 7.142 7.880 -0.738
Si2H6 disilane 8.673 9.410 -0.737
HCOOH Formic acid 2.584 3.319 -0.736
C5H9N Propanenitrile, 2,2-dimethyl- 8.856 9.591 -0.735
C4H10O Ethoxy ethane 7.999 8.730 -0.730
NH3 Ammonia 1.378 2.103 -0.725
HCN Hydrogen cyanide 1.875 2.593 -0.718
C3H6O3 1,3,5-Trioxane 6.309 7.020 -0.710
PH3 Phosphine 3.551 4.237 -0.686
H2CO Formaldehyde 2.086 2.770 -0.683
CH3OH Methyl alcohol 2.531 3.210 -0.678
C3H7OC3H7 di-n-propyl ether 11.542 12.219 -0.677
H2O Water 0.827 1.501 -0.674
C3H7ONO Propyl nitrite 7.828 8.500 -0.672
CH3NH2 methyl amine 3.098 3.754 -0.656
C4H8O2 1,4-Dioxane 7.775 8.430 -0.655
C3H7OH 1-Propanol 6.017 6.670 -0.653
C6H5CN phenyl cyanide 11.328 11.981 -0.653
O2 Oxygen diatomic 0.916 1.562 -0.646
CO2 Carbon dioxide 1.870 2.507 -0.637
NO Nitric oxide 1.067 1.698 -0.631
CH3CN Acetonitrile 3.658 4.280 -0.621
CH3OCHO methyl formate 4.432 5.050 -0.618
SiH4 Silane 4.162 4.777 -0.615
BF3 Borane, trifluoro- 1.807 2.420 -0.613
CH3CHOHCH3 Isopropyl alcohol 6.062 6.670 -0.608
PF5 Phosphorus pentafluoride 3.091 3.650 -0.559
C2H6 Ethane 3.677 4.226 -0.550
SiF4 Silicon tetrafluoride 2.774 3.319 -0.545
F2 Fluorine diatomic 0.615 1.160 -0.545
FCN Cyanogen fluoride 2.024 2.550 -0.526
CH3F Methyl fluoride 2.016 2.540 -0.524
CH3NHCH3 Dimethylamine 4.945 5.447 -0.503
CO Carbon monoxide 1.466 1.953 -0.487
C2H6 Ethane 3.749 4.226 -0.477
N2 Nitrogen diatomic 1.239 1.710 -0.471
C3H2N2 Malononitrile 5.355 5.790 -0.435
CH4 Methane 2.024 2.448 -0.424
C3H8 Propane 5.499 5.921 -0.422
HF Hydrogen fluoride 0.388 0.800 -0.412
CH3CHO Acetaldehyde 3.880 4.278 -0.398
C6F6 hexafluorobenzene 9.188 9.580 -0.392
HD Deuterium hydride 0.458 0.791 -0.332
H2 Hydrogen diatomic 0.458 0.787 -0.329
D2 Deuterium diatomic 0.458 0.783 -0.325
Ne Neon atom 0.073 0.381 -0.308
Na Sodium atom 23.814 24.110 -0.296
CO Carbon monoxide 1.674 1.953 -0.279
C5H8 Spiropentane 7.929 8.049 -0.120
H2+ Hydrogen cation 0.350 0.469 -0.120
C12H10 biphenyl 19.525 19.640 -0.116
C5H12 Butane, 2-methyl- 8.955 8.770 0.185
C24H12 Coronene 42.757 42.499 0.258
B3N3H6 borazine 8.444 8.000 0.444
Be Beryllium atom 6.194 5.600 0.594
C10H8 Azulene 17.283 15.520 1.763
MgO magnesium oxide 6.914 1.750 5.164