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Comparison of polarizabilities for B3LYP/cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.137    
Li Lithium atom 20.879 24.330 -3.451
CH3CHClCH2CH3 Butane, 2-chloro- 9.196 12.499 -3.304
C2F6 hexafluoroethane 4.081 6.819 -2.739
CH2ClCH2CH3 Propane, 1-chloro- 7.316 10.000 -2.684
CH2ClCH2CH3 Propane, 1-chloro- 7.398 10.000 -2.602
C6H5Br bromobenzene 12.311 14.700 -2.389
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.228 11.301 -2.073
CSe2 Carbon diselenide 9.377 11.269 -1.893
PBr3 Phosphorus tribromide 12.506 14.380 -1.874
C16H10 Pyrene 27.914 29.720 -1.806
CS2 Carbon disulfide 6.993 8.749 -1.756
CHBr3 bromoform 10.088 11.840 -1.752
CH2CHCHCH2 1,3-Butadiene 7.132 8.881 -1.748
PCl3 Phosphorus trichloride 8.915 10.634 -1.719
C5H12O 1-Pentanol 9.956 11.581 -1.625
BeH2 beryllium dihydride 2.751 4.340 -1.590
AsCl3 Arsenous trichloride 9.792 11.370 -1.578
BCl3 Borane, trichloro- 7.154 8.700 -1.546
CH2Br2 dibromomethane 7.243 8.680 -1.437
C2H3Br vinyl bromide 6.196 7.590 -1.394
HCCCl Chloroacetylene 4.677 6.070 -1.393
CH2Cl2 Methylene chloride 5.291 6.659 -1.368
CH2ClCHCl2 1,1,2-trichloroethane 8.902 10.260 -1.358
GeCl4 Germanium Tetrachloride 11.145 12.490 -1.345
CCl3CHO trichloroacetaldehyde 9.157 10.500 -1.344
C14H10 Anthracene 25.359 26.700 -1.341
(CH3)3CC(CH3)3 tetramethylbutane 14.347 15.610 -1.263
CH2CHCHCH2 1,3-Butadiene 7.624 8.881 -1.257
SiCl4 Silane, tetrachloro- 10.028 11.269 -1.241
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.177 8.401 -1.224
CHFCl2 fluorodichloromethane 5.393 6.611 -1.217
CCl4 Carbon tetrachloride 8.810 10.002 -1.192
Cl2 Chlorine diatomic 3.420 4.610 -1.190
BrCN Cyanogen bromide 4.643 5.824 -1.181
CCl2O Phosgene 5.622 6.790 -1.168
CH3CHBrCH3 i-propyl bromide 8.437 9.600 -1.163
CH3CCl3 Ethane, 1,1,1-trichloro- 8.965 10.120 -1.155
CH2CHCl Ethene, chloro- 5.259 6.410 -1.151
H2Se Hydrogen selenide 3.630 4.770 -1.140
CFCl3 Trichloromonofluoromethane 7.110 8.249 -1.140
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.893 8.030 -1.138
PF3 Phosphorus trifluoride 3.280 4.414 -1.134
Br2 Bromine diatomic 5.302 6.431 -1.129
CHCl3 Chloroform 7.034 8.129 -1.095
C2H4S Thiirane 5.838 6.910 -1.072
CH3Br methyl bromide 4.553 5.610 -1.057
CH3CH2Cl Ethyl chloride 5.555 6.590 -1.035
HBr hydrogen bromide 2.582 3.616 -1.034
C2H6O2S Dimethyl sulfone 7.384 8.401 -1.017
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.495 6.499 -1.005
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.152 8.150 -0.998
P Phosphorus atom 2.639 3.630 -0.991
C6H5CHO benzaldehyde 11.820 12.800 -0.980
C6H5OCH3 Anisole 12.125 13.100 -0.974
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.526 6.499 -0.974
O3 Ozone 2.117 3.079 -0.962
CH3SCH3 Dimethyl sulfide 6.608 7.550 -0.942
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.061 8.000 -0.940
CF2Cl2 difluorodichloromethane 5.432 6.370 -0.938
CH3CHCl2 Ethane, 1,1-dichloro- 7.226 8.161 -0.935
CHClCCl2 Trichloroethylene 8.818 9.751 -0.932
CF3Br Bromotrifluoromethane 4.720 5.650 -0.930
C5H11Cl Pentane, 1-chloro- 11.080 12.000 -0.920
C10H8 naphthalene 16.490 17.400 -0.910
C5H12 Propane, 2,2-dimethyl- 9.347 10.240 -0.892
C5H5N Pyridine 8.601 9.493 -0.892
OCS Carbonyl sulfide 4.199 5.090 -0.891
Cl Chlorine atom 1.309 2.180 -0.871
C6H5F Fluorobenzene 9.338 10.200 -0.862
CH2CCl2 Ethene, 1,1-dichloro- 6.977 7.830 -0.853
H2S Hydrogen sulfide 2.785 3.631 -0.845
CH3CH2SH ethanethiol 6.536 7.380 -0.844
CF3Cl Methane, chlorotrifluoro- 3.814 4.650 -0.836
CH3CH2CH2CN Butanenitrile 7.566 8.400 -0.834
C6H12 Cyclohexane 10.179 11.000 -0.820
C2H8N2 Ethylenediamine 6.386 7.200 -0.814
C6H5OH phenol 10.102 10.909 -0.808
C4H5N Pyrrole 7.141 7.940 -0.799
SeF6 Selenium hexafluoride 4.523 5.320 -0.797
CH2ClCH2OH 2-Chloroethanol 6.086 6.880 -0.794
C4H4O Furan 6.437 7.230 -0.793
C3H4N2 1H-Pyrazole 6.448 7.230 -0.782
CH3CH2SH ethanethiol 6.600 7.380 -0.779
CH2FCl fluorochloromethane 3.731 4.509 -0.778
C6H4O2 parabenzoquinone 10.454 11.229 -0.775
CH2CO Ketene 3.631 4.400 -0.769
CH3Cl Methyl chloride 3.656 4.416 -0.760
C3H8O2 Methane, dimethoxy- 6.941 7.700 -0.759
C2H5Br Ethyl bromide 6.522 7.280 -0.758
C6H10O cyclohexanone 10.306 11.061 -0.754
C6H5CHCH2 Styrene 13.660 14.409 -0.749
CH3CH(NH2)CH3 2-Propanamine 7.027 7.769 -0.743
C6H15N triethylamine 12.637 13.380 -0.743
HCl Hydrogen chloride 1.775 2.515 -0.740
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.276 8.000 -0.724
CHCCH2CH3 1-Butyne 6.686 7.410 -0.724
C6H12 Cyclohexane 10.277 11.000 -0.723
CH3CCH propyne 4.829 5.550 -0.721
C5H8O Cyclopentanone 8.533 9.250 -0.717
SO2 Sulfur dioxide 3.168 3.882 -0.714
NH2CH2CH2CH3 1-Propanamine 6.998 7.700 -0.702
NO2 Nitrogen dioxide 2.210 2.910 -0.700
Ar Argon atom 0.982 1.664 -0.682
N2H4 Hydrazine 2.793 3.460 -0.667
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.217 9.879 -0.662
CH3CH2COOH Propanoic Acid 6.304 6.960 -0.656
C6H6 Benzene 9.304 9.959 -0.656
CH3CH2CH2Br n-propyl bromide 8.415 9.070 -0.655
C3H4N2 1H-Imidazole 6.436 7.090 -0.654
SF6 Sulfur Hexafluoride 3.841 4.490 -0.649
CH3SOCH3 Dimethyl sulfoxide 7.324 7.969 -0.645
CHF2Cl difluorochloromethane 3.798 4.440 -0.641
NF3 Nitrogen trifluoride 2.171 2.810 -0.639
C5H10 2-Pentene, (E)- 9.204 9.839 -0.636
CH3CH2NH2 Ethylamine 5.240 5.870 -0.630
C2N2 Cyanogen 4.393 5.015 -0.622
C6H12 hex-1-ene 11.029 11.650 -0.621
N2O Nitrous oxide 2.378 2.998 -0.620
C2H6O2 1,2-Ethanediol 5.090 5.710 -0.620
C2H2 Acetylene 2.867 3.487 -0.620
C9H20 Nonane 16.751 17.370 -0.620
C4H4O2 2-Oxetanone, 4-methylene- 7.389 8.000 -0.611
CH2CHCHO Acrolein 5.769 6.379 -0.611
C5H10 Cyclopentane 8.565 9.170 -0.605
C2H4 Ethylene 3.584 4.188 -0.604
C4H6O2 2,3-Butanedione 7.597 8.201 -0.603
C3H7NO dimethylformamide 7.207 7.809 -0.603
CH3COCH2CH3 2-Butanone 7.589 8.190 -0.602
CHOCHCHCH3 2-Butenal 7.907 8.500 -0.593
C6H5Cl chlorobenzene 11.272 11.861 -0.588
CH3COOH Acetic acid 4.566 5.149 -0.584
GeF4 Germanium tetrafluoride 3.470 4.050 -0.580
C5H11N Piperidine 9.742 10.320 -0.577
CH3CCCH3 2-Butyne 6.907 7.480 -0.573
CH2CHCH2CH2CH3 1-pentene 9.080 9.650 -0.570
CHOCH2CH2CH3 Butanal 7.619 8.180 -0.561
CHONH2 formamide 3.522 4.080 -0.558
CHONH2 formamide 3.522 4.080 -0.558
C2H4O Ethylene oxide 3.873 4.431 -0.557
C3H6 Cyclopropane 5.093 5.640 -0.547
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.508 8.049 -0.541
Si2H6 disilane 8.875 9.410 -0.535
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.347 7.880 -0.534
C5H10O 2-Pentanone 9.397 9.930 -0.533
C6H5CH3 toluene 11.332 11.861 -0.528
C4H4S Thiophene 8.484 9.010 -0.525
CH3CH2OH Ethanol 4.591 5.112 -0.522
C6H10 1-Hexyne 10.381 10.900 -0.520
CH2F2 Methane, difluoro- 2.241 2.761 -0.519
CH3CH2CHO Propanal 5.832 6.350 -0.517
CHF3 Methane, trifluoro- 2.286 2.801 -0.515
C5H12O Propane, 1-ethoxy- 10.169 10.680 -0.511
CF4 Carbon tetrafluoride 2.319 2.824 -0.506
C5H11N Piperidine 9.815 10.320 -0.504
C3H8O3 1,2,3-Propanetriol 7.357 7.860 -0.502
CH3OCH3 Dimethyl ether 4.658 5.160 -0.502
O2 Oxygen diatomic 1.060 1.562 -0.502
CH2CHCH3 Propene 5.494 5.990 -0.496
C10H22 Decane 18.610 19.100 -0.490
CH3CH2CH2CH3 Butane 7.538 8.020 -0.482
CH2CHCH2CH3 1-Butene 7.351 7.830 -0.479
H2CO Formaldehyde 2.292 2.770 -0.478
C5H12 Pentane 9.405 9.879 -0.475
C Carbon atom 1.286 1.760 -0.474
NH3 Ammonia 1.634 2.103 -0.469
HCN Hydrogen cyanide 2.126 2.593 -0.467
CH3CONH2 Acetamide 5.204 5.670 -0.466
CH3COOCH3 methyl acetate 6.347 6.811 -0.464
CH3OCHO methyl formate 4.587 5.050 -0.463
CH2CHCH2CH2CH3 1-pentene 9.187 9.650 -0.463
C3H7ONO Propyl nitrite 8.037 8.500 -0.463
HCOOH Formic acid 2.859 3.319 -0.460
CH3CF3 Ethane, 1,1,1-trifluoro- 3.947 4.400 -0.453
C6H5NO2 Nitrobenzene 11.810 12.259 -0.449
N Nitrogen atom 0.651 1.100 -0.449
H2O Water 1.053 1.501 -0.448
SiF4 Silicon tetrafluoride 2.878 3.319 -0.441
B Boron atom 2.590 3.030 -0.440
C4H10O 2-Butanol, (.+/-.)- 8.136 8.570 -0.434
O2 Oxygen diatomic 1.131 1.562 -0.431
C4H8O2 1,4-Dioxane 8.003 8.430 -0.428
CH3COCH3 Acetone 5.842 6.270 -0.428
CH3OH Methyl alcohol 2.786 3.210 -0.424
C4H10O 1-Butanol 8.146 8.570 -0.423
CH3CH2CH2CH3 Butane 7.605 8.020 -0.414
CH3CH(CH3)CH3 Isobutane 7.595 8.009 -0.414
NO Nitric oxide 1.285 1.698 -0.414
C6H14 Hexane 11.224 11.630 -0.406
O Oxygen atom 0.398 0.802 -0.404
C4H8O2 Ethyl acetate 8.220 8.620 -0.400
C6H4Cl2 1,3-dichlorobenzene 13.336 13.729 -0.393
C4H5N (E)-2-Butenenitrile 7.809 8.201 -0.392
BF3 Borane, trifluoro- 2.030 2.420 -0.390
H Hydrogen atom 0.281 0.667 -0.386
CH3CHCHCH3 2-Butene, (E)- 7.501 7.880 -0.379
SiH4 Silane 4.402 4.777 -0.375
C3H6O3 1,3,5-Trioxane 6.648 7.020 -0.372
CO2 Carbon dioxide 2.139 2.507 -0.369
PF5 Phosphorus pentafluoride 3.282 3.650 -0.367
C3H7ONO Propyl nitrite 8.134 8.500 -0.366
CH3NH2 methyl amine 3.390 3.754 -0.364
C4H10O Ethoxy ethane 8.367 8.730 -0.363
C3H7OC3H7 di-n-propyl ether 11.859 12.219 -0.360
F2 Fluorine diatomic 0.809 1.160 -0.351
C8H18 Octane 14.900 15.239 -0.339
C5H9N Propanenitrile, 2,2-dimethyl- 9.252 9.591 -0.339
CH2CCH2 allene 5.368 5.690 -0.322
C3H7OH 1-Propanol 6.353 6.670 -0.317
F Fluorine atom 0.240 0.557 -0.317
CH3CN Acetonitrile 3.963 4.280 -0.316
C7H16 heptane 13.055 13.371 -0.315
CH3F Methyl fluoride 2.227 2.540 -0.313
C4H2 Diacetylene 6.517 6.811 -0.294
PH3 Phosphine 3.950 4.237 -0.287
CH3CHOHCH3 Isopropyl alcohol 6.393 6.670 -0.277
N2 Nitrogen diatomic 1.435 1.710 -0.275
CO Carbon monoxide 1.685 1.953 -0.268
HF Hydrogen fluoride 0.539 0.800 -0.261
FCN Cyanogen fluoride 2.304 2.550 -0.246
C3H7OC3H7 di-n-propyl ether 11.980 12.219 -0.239
C2H6 Ethane 3.994 4.226 -0.232
Ne Neon atom 0.155 0.381 -0.226
C3H5Cl 1-Propene, 3-chloro- 7.202 7.400 -0.198
HD Deuterium hydride 0.597 0.791 -0.194
H2 Hydrogen diatomic 0.597 0.787 -0.191
C2H6 Ethane 4.036 4.226 -0.191
D2 Deuterium diatomic 0.597 0.783 -0.186
CH4 Methane 2.262 2.448 -0.186
CH3NHCH3 Dimethylamine 5.269 5.447 -0.178
C6H5CN phenyl cyanide 11.828 11.981 -0.153
CH3CHO Acetaldehyde 4.130 4.278 -0.148
He Helium atom 0.095 0.208 -0.113
C3H8 Propane 5.819 5.921 -0.103
C2H5SC2H5 Diethyl sulfide 10.460 10.549 -0.090
H2+ Hydrogen cation 0.408 0.469 -0.062
C3H2N2 Malononitrile 5.734 5.790 -0.056
CO Carbon monoxide 1.961 1.953 0.008
N(CH3)3 Trimethylamine 7.170 7.076 0.094
C6F6 hexafluorobenzene 9.759 9.580 0.179
C5H8 Spiropentane 8.272 8.049 0.223
C12H10 biphenyl 19.986 19.640 0.345
C24H12 Coronene 43.024 42.499 0.525
C5H12 Butane, 2-methyl- 9.344 8.770 0.574
B3N3H6 borazine 8.718 8.000 0.717
C10H8 Azulene 18.001 15.520 2.481
MgO magnesium oxide 7.310 1.750 5.560