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Comparison of polarizabilities for BLYP/cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.543    
ClF3 Chlorine trifluoride 3.614 7.483 -3.869
ClF3 Chlorine trifluoride 4.079 7.483 -3.404
SiH3Cl chlorosilane 5.856 9.113 -3.257
CH2ClCH2CH3 Propane, 1-chloro- 7.588 10.000 -2.412
CH2ClCH2CH3 Propane, 1-chloro- 7.679 10.000 -2.321
C6H5Br bromobenzene 12.725 14.700 -1.975
CSe2 Carbon diselenide 9.481 11.269 -1.788
CS2 Carbon disulfide 7.065 8.749 -1.683
CH2CHCHCH2 1,3-Butadiene 7.370 8.881 -1.511
CHBr3 bromoform 10.549 11.840 -1.291
BCl3 Borane, trichloro- 7.418 8.700 -1.282
HCCCl Chloroacetylene 4.789 6.070 -1.281
PBr3 Phosphorus tribromide 13.110 14.380 -1.270
C2H3Br vinyl bromide 6.376 7.590 -1.214
Cl2CS Thiophosgene 8.363 9.573 -1.210
CH2Cl2 Methylene chloride 5.478 6.659 -1.182
CH2Br2 dibromomethane 7.517 8.680 -1.163
AsCl3 Arsenous trichloride 10.237 11.370 -1.133
Cl2 Chlorine diatomic 3.478 4.610 -1.132
H2Se Hydrogen selenide 3.700 4.770 -1.070
Br2 Bromine diatomic 5.394 6.431 -1.037
BrCN Cyanogen bromide 4.797 5.824 -1.027
HBr hydrogen bromide 2.622 3.616 -0.993
CHFCl2 fluorodichloromethane 5.625 6.611 -0.986
P Phosphorus atom 2.648 3.630 -0.982
CH2ClCHCl2 1,1,2-trichloroethane 9.301 10.260 -0.959
CH3Br methyl bromide 4.671 5.610 -0.939
O3 Ozone 2.168 3.079 -0.911
C2H4S Thiirane 5.999 6.910 -0.911
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.516 8.401 -0.884
Cl Chlorine atom 1.316 2.180 -0.864
CCl3CHO trichloroacetaldehyde 9.664 10.500 -0.836
CH3CHBrCH3 i-propyl bromide 8.771 9.600 -0.829
OCS Carbonyl sulfide 4.281 5.090 -0.809
CCl4 Carbon tetrachloride 9.196 10.002 -0.806
CHCl3 Chloroform 7.326 8.129 -0.803
H2S Hydrogen sulfide 2.837 3.631 -0.793
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.724 6.499 -0.775
N2O4 Dinitrogen tetroxide 5.742 6.495 -0.753
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.753 6.499 -0.747
GeCl4 Germanium Tetrachloride 11.748 12.490 -0.742
C16H10 Pyrene 28.995 29.720 -0.725
CH3SCH3 Dimethyl sulfide 6.829 7.550 -0.721
HCl Hydrogen chloride 1.802 2.515 -0.713
CF3Br Bromotrifluoromethane 4.953 5.650 -0.697
CF2Cl2 difluorodichloromethane 5.685 6.370 -0.686
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.317 8.000 -0.683
Ar Argon atom 0.988 1.664 -0.677
(CH3)3CC(CH3)3 tetramethylbutane 14.935 15.610 -0.674
CH2CO Ketene 3.728 4.400 -0.671
CH3Cl Methyl chloride 3.753 4.416 -0.663
NO2 Nitrogen dioxide 2.260 2.910 -0.651
AsH3 Arsine 4.824 5.468 -0.644
CF3Cl Methane, chlorotrifluoro- 4.006 4.650 -0.644
CH2FCl fluorochloromethane 3.875 4.509 -0.634
BBr3 Boron tribromide 10.723 11.351 -0.628
CH3CH2SH ethanethiol 6.752 7.380 -0.627
C4H4O Furan 6.640 7.230 -0.590
SO2 Sulfur dioxide 3.295 3.882 -0.588
C4H5N Pyrrole 7.354 7.940 -0.586
CH3CCH propyne 4.976 5.550 -0.574
C2H2 Acetylene 2.916 3.487 -0.571
C2H6O2S Dimethyl sulfone 7.834 8.401 -0.566
C6H5F Fluorobenzene 9.637 10.200 -0.563
N2O Nitrous oxide 2.445 2.998 -0.553
CH2ClCH2OH 2-Chloroethanol 6.336 6.880 -0.545
CH3CH2SH ethanethiol 6.835 7.380 -0.545
CH3CH2CH2CN Butanenitrile 7.859 8.400 -0.541
N2H4 Hydrazine 2.927 3.460 -0.534
CH2CHCHO Acrolein 5.848 6.379 -0.532
C2H5Br Ethyl bromide 6.752 7.280 -0.529
C6H5CHO benzaldehyde 12.273 12.800 -0.527
C2H4 Ethylene 3.661 4.188 -0.527
C2H8N2 Ethylenediamine 6.706 7.200 -0.495
C6H5OCH3 Anisole 12.607 13.100 -0.493
CHCCH2CH3 1-Butyne 6.925 7.410 -0.485
CHF2Cl difluorochloromethane 3.976 4.440 -0.463
C2N2 Cyanogen 4.552 5.015 -0.462
NF3 Nitrogen trifluoride 2.350 2.810 -0.460
C6H5OH phenol 10.465 10.909 -0.444
C6H12 Cyclohexane 10.565 11.000 -0.434
B Boron atom 2.597 3.030 -0.433
CH3NO2 Methane, nitro- 4.378 4.800 -0.422
O2 Oxygen diatomic 1.145 1.562 -0.417
C3H4N2 1H-Imidazole 6.676 7.090 -0.414
CH2F2 Methane, difluoro- 2.353 2.761 -0.408
SO3 Sulfur trioxide 3.891 4.297 -0.407
F2SO Thionyl Fluoride 3.523 3.927 -0.404
H2O Water 1.099 1.501 -0.402
C2H4O Ethylene oxide 4.029 4.431 -0.402
NH3 Ammonia 1.701 2.103 -0.402
C6H6 Benzene 9.561 9.959 -0.398
NH2CH2CH2CH3 1-Propanamine 7.304 7.700 -0.396
CH2CHCHO Acrolein 5.985 6.379 -0.394
HCN Hydrogen cyanide 2.201 2.593 -0.393
NO Nitric oxide 1.309 1.698 -0.389
CHF3 Methane, trifluoro- 2.417 2.801 -0.384
CH3SH Methanethiol 4.804 5.186 -0.383
C3H6 Cyclopropane 5.258 5.640 -0.382
H2CO Formaldehyde 2.388 2.770 -0.381
C6H4O2 parabenzoquinone 10.867 11.229 -0.363
CF3CH2F 1,1,1,2-tetrafluoroethane 4.188 4.549 -0.362
CF3CHF2 pentafluoroethane 4.263 4.623 -0.361
C5H8O Cyclopentanone 8.897 9.250 -0.353
C10H8 naphthalene 17.051 17.400 -0.348
CHONH2 formamide 3.731 4.080 -0.348
CHONH2 formamide 3.732 4.080 -0.347
CH3CH2COOH Propanoic Acid 6.616 6.960 -0.344
SeF6 Selenium hexafluoride 4.980 5.320 -0.340
F2 Fluorine diatomic 0.823 1.160 -0.337
CH2CHCH3 Propene 5.660 5.990 -0.330
CH3CH2CH2Br n-propyl bromide 8.741 9.070 -0.329
C2F6 hexafluoroethane 4.342 4.668 -0.326
CH3CH2OH Ethanol 4.790 5.112 -0.323
C14H10 Anthracene 26.388 26.700 -0.312
CH3OH Methyl alcohol 2.903 3.210 -0.307
HCOOH Formic acid 3.012 3.319 -0.307
SF6 Sulfur Hexafluoride 4.185 4.490 -0.305
C6H10O cyclohexanone 10.762 11.061 -0.298
C3F8 perfluoropropane 6.232 6.525 -0.293
C2H5CN ethyl cyanide 5.950 6.240 -0.290
CO2 Carbon dioxide 2.220 2.507 -0.288
CH3OCH3 Dimethyl ether 4.876 5.160 -0.284
As4 Arsenic tetramer 17.016 17.293 -0.277
C5H10 Cyclopentane 8.893 9.170 -0.276
CH3CH2CHO Propanal 6.094 6.350 -0.255
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.797 8.049 -0.252
GeF4 Germanium tetrafluoride 3.798 4.050 -0.252
SiH4 Silane 4.527 4.777 -0.251
N2 Nitrogen diatomic 1.461 1.710 -0.249
CH3COCH2CH3 2-Butanone 7.942 8.190 -0.248
Si2H6 disilane 9.164 9.410 -0.246
C3H7NO dimethylformamide 7.564 7.809 -0.245
CH2CHCH2CH2CH3 1-pentene 9.406 9.650 -0.244
CH3SOCH3 Dimethyl sulfoxide 7.728 7.969 -0.241
HF Hydrogen fluoride 0.561 0.800 -0.239
HCOOH Formic acid 3.083 3.319 -0.237
C4H6O2 2,3-Butanedione 7.973 8.201 -0.228
CH3NH2 methyl amine 3.527 3.754 -0.226
CH3F Methyl fluoride 2.314 2.540 -0.226
CO Carbon monoxide 1.727 1.953 -0.226
CH2CHCH2CH3 1-Butene 7.605 7.830 -0.226
C6H5Cl chlorobenzene 11.638 11.861 -0.223
C6H5CHCH2 Styrene 14.193 14.409 -0.216
CH2CCH2 allene 5.489 5.690 -0.201
PH3 Phosphine 4.036 4.237 -0.201
C6H12 hex-1-ene 11.453 11.650 -0.197
C5H10O 3-Pentanone 9.734 9.930 -0.196
HD Deuterium hydride 0.605 0.791 -0.185
C4H10O Methyl propyl ether 8.675 8.860 -0.185
CH3CN Acetonitrile 4.096 4.280 -0.184
B2H6 Diborane 4.932 5.115 -0.183
H2 Hydrogen diatomic 0.605 0.787 -0.182
D2 Deuterium diatomic 0.605 0.783 -0.178
C6H5CH3 toluene 11.699 11.861 -0.162
C3H8O2 Methane, dimethoxy- 7.539 7.700 -0.161
FCN Cyanogen fluoride 2.394 2.550 -0.156
CH3COCH3 Acetone 6.119 6.270 -0.151
C5H11N Piperidine 10.179 10.320 -0.140
CH2CHCH2CH2CH3 1-pentene 9.522 9.650 -0.127
CH3CH2CH2CH3 Butane 7.893 8.020 -0.127
CH3CH(CH3)CH3 Isobutane 7.885 8.009 -0.125
HCOOC2H5 Ethyl formate 6.758 6.880 -0.122
CH4 Methane 2.328 2.448 -0.120
PF5 Phosphorus pentafluoride 3.536 3.650 -0.114
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 17.776 17.886 -0.110
C2H6 Ethane 4.122 4.226 -0.105
C6H15N triethylamine 13.285 13.380 -0.095
C4H2 Diacetylene 6.738 6.811 -0.072
C4H10O 1-Butanol 8.501 8.570 -0.068
C3H7OH 1-Propanol 6.606 6.670 -0.064
C5H11N Piperidine 10.258 10.320 -0.061
C2H6 Ethane 4.168 4.226 -0.059
H2+ Hydrogen cation 0.414 0.469 -0.055
C3H7OH 1-Propanol 6.626 6.670 -0.043
C3H6O3 1,3,5-Trioxane 7.011 7.020 -0.008
C2H5F fluoroethane 4.164 4.164 -0.000
C4H8O2 Ethyl acetate 8.644 8.620 0.024
CH3CHO Acetaldehyde 4.330 4.278 0.052
C3H5Cl 1-Propene, 3-chloro- 7.476 7.400 0.076
C3H7ONO Propyl nitrite 8.584 8.500 0.085
C9H20 Nonane 17.463 17.370 0.093
C6H4Cl2 1,3-dichlorobenzene 13.823 13.729 0.094
C3H8 Propane 6.028 5.921 0.107
CO Carbon monoxide 2.077 1.953 0.124
C3F6 hexafluoropropene 5.964 5.838 0.125
C3H2N2 Malononitrile 5.942 5.790 0.153
C3H7ONO Propyl nitrite 8.687 8.500 0.187
C3H7OC3H7 di-n-propyl ether 12.407 12.219 0.187
C7H16 heptane 13.593 13.371 0.223
GeH4 Germane 4.994 4.770 0.224
C10H16 adamantane 16.158 15.930 0.228
N2 Nitrogen diatomic 1.978 1.710 0.268
C6H5CN phenyl cyanide 12.257 11.981 0.276
C8H18 Octane 15.523 15.239 0.283
C10H22 Decane 19.409 19.100 0.309
C60 Buckminsterfullerene 79.316 79.000 0.316
C3H7OC3H7 di-n-propyl ether 12.545 12.219 0.326
C6F6 hexafluorobenzene 10.262 9.580 0.682
B3N3H6 borazine 9.142 8.000 1.142
C12H10 biphenyl 20.792 19.640 1.152
C24H12 Coronene 44.976 42.499 2.476
C10H8 Azulene 18.481 15.520 2.961
CaO Calcium monoxide 8.625 2.841 5.784