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Comparison of polarizabilities for B1B95/3-21G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.486    
C16H10 Pyrene 23.312 29.720 -6.408
C24H12 Coronene 36.442 42.499 -6.057
C14H10 Anthracene 21.172 26.700 -5.528
CH3CHClCH2CH3 Butane, 2-chloro- 7.426 12.499 -5.073
C6H5Br bromobenzene 9.917 14.700 -4.783
PBr3 Phosphorus tribromide 9.928 14.380 -4.452
CH2ClCH2CH3 Propane, 1-chloro- 5.854 10.000 -4.145
TiCl4 Titanium tetrachloride 10.868 15.001 -4.133
CH2ClCH2CH3 Propane, 1-chloro- 5.931 10.000 -4.069
C2F6 hexafluoroethane 2.763 6.819 -4.056
C10H8 naphthalene 13.495 17.400 -3.905
(CH3)3CC(CH3)3 tetramethylbutane 11.745 15.610 -3.865
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.492 11.301 -3.809
CHBr3 bromoform 8.046 11.840 -3.794
C10H22 Decane 15.375 19.100 -3.725
C9H20 Nonane 13.820 17.370 -3.551
PCl3 Phosphorus trichloride 7.179 10.634 -3.455
C5H12O 1-Pentanol 8.156 11.581 -3.425
C6H5CHCH2 Styrene 11.005 14.409 -3.404
GeCl4 Germanium Tetrachloride 9.114 12.490 -3.377
SiCl4 Silane, tetrachloro- 7.901 11.269 -3.368
CSe2 Carbon diselenide 7.913 11.269 -3.356
C6H5CHO benzaldehyde 9.459 12.800 -3.341
CH2CHCHCH2 1,3-Butadiene 5.543 8.881 -3.338
AsCl3 Arsenous trichloride 8.084 11.370 -3.287
C6H5OCH3 Anisole 9.814 13.100 -3.286
C6H15N triethylamine 10.160 13.380 -3.220
CCl3CHO trichloroacetaldehyde 7.352 10.500 -3.149
CH2ClCHCl2 1,1,2-trichloroethane 7.139 10.260 -3.121
C6H4Cl2 1,3-dichlorobenzene 10.702 13.729 -3.028
C5H11Cl Pentane, 1-chloro- 9.050 12.000 -2.950
CH2Br2 dibromomethane 5.738 8.680 -2.942
C6H5NH2 aniline 8.654 11.581 -2.927
C8H18 Octane 12.314 15.239 -2.926
BCl3 Borane, trichloro- 5.796 8.700 -2.904
CH3CHBrCH3 i-propyl bromide 6.696 9.600 -2.904
CH2CHCHCH2 1,3-Butadiene 5.994 8.881 -2.887
CH3CCl3 Ethane, 1,1,1-trichloro- 7.240 10.120 -2.879
C6H5OH phenol 8.033 10.909 -2.876
CS2 Carbon disulfide 5.910 8.749 -2.839
CCl4 Carbon tetrachloride 7.164 10.002 -2.838
C6H5Cl chlorobenzene 9.024 11.861 -2.837
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.596 8.401 -2.804
C6H5F Fluorobenzene 7.399 10.200 -2.801
C6H4O2 parabenzoquinone 8.438 11.229 -2.791
C6H5CH3 toluene 9.129 11.861 -2.732
C2H3Br vinyl bromide 4.869 7.590 -2.721
C6H12 hex-1-ene 8.940 11.650 -2.710
C6H5NO2 Nitrobenzene 9.559 12.259 -2.700
HCCCl Chloroacetylene 3.376 6.070 -2.694
C5H5N Pyridine 6.804 9.493 -2.689
C5H12 Propane, 2,2-dimethyl- 7.555 10.240 -2.684
CHClCCl2 Trichloroethylene 7.087 9.751 -2.664
C2H6O2S Dimethyl sulfone 5.782 8.401 -2.619
C7H16 heptane 10.762 13.371 -2.609
C6H10 1-Hexyne 8.301 10.900 -2.600
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.436 8.030 -2.594
C6H6 Benzene 7.390 9.959 -2.569
CFCl3 Trichloromonofluoromethane 5.713 8.249 -2.536
C3H7OC3H7 di-n-propyl ether 9.695 12.219 -2.524
C4H5N Pyrrole 5.436 7.940 -2.504
C6H12 Cyclohexane 8.500 11.000 -2.500
CH2Cl2 Methylene chloride 4.161 6.659 -2.498
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.654 8.150 -2.496
CHCl3 Chloroform 5.637 8.129 -2.493
C6H10O cyclohexanone 8.602 11.061 -2.459
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.429 9.879 -2.451
C6H5CN phenyl cyanide 9.534 11.981 -2.446
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.579 8.000 -2.422
C6H14 Hexane 9.219 11.630 -2.410
C3H7OC3H7 di-n-propyl ether 9.823 12.219 -2.397
CH3CHCl2 Ethane, 1,1-dichloro- 5.769 8.161 -2.391
C6H12 Cyclohexane 8.614 11.000 -2.386
C5H10 2-Pentene, (E)- 7.464 9.839 -2.375
CH2CHCH2CH2CH3 1-pentene 7.285 9.650 -2.365
CHFCl2 fluorodichloromethane 4.254 6.611 -2.356
CH2CHCl Ethene, chloro- 4.059 6.410 -2.351
C5H12O Propane, 1-ethoxy- 8.330 10.680 -2.349
C5H10O 2-Pentanone 7.581 9.930 -2.348
CH3CH2CH2Br n-propyl bromide 6.723 9.070 -2.347
C2H8N2 Ethylenediamine 4.863 7.200 -2.338
CH2CCl2 Ethene, 1,1-dichloro- 5.507 7.830 -2.323
C3H4N2 1H-Pyrazole 4.913 7.230 -2.317
Br2 Bromine diatomic 4.121 6.431 -2.311
CH3SCH3 Dimethyl sulfide 5.252 7.550 -2.298
CH3CH2CH2CN Butanenitrile 6.104 8.400 -2.296
C4H4O Furan 4.938 7.230 -2.292
Si2H6 disilane 7.128 9.410 -2.282
CCl2O Phosgene 4.512 6.790 -2.278
C5H11N Piperidine 8.052 10.320 -2.267
CHCCH2CH3 1-Butyne 5.158 7.410 -2.252
C4H6O2 2,3-Butanedione 5.975 8.201 -2.225
C3H4N2 1H-Imidazole 4.878 7.090 -2.212
C5H8O Cyclopentanone 7.040 9.250 -2.210
C4H4S Thiophene 6.805 9.010 -2.205
CH3CH(NH2)CH3 2-Propanamine 5.571 7.769 -2.198
C5H11N Piperidine 8.125 10.320 -2.195
CH3CH2SH ethanethiol 5.186 7.380 -2.194
C5H12 Pentane 7.688 9.879 -2.192
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.812 8.000 -2.188
CH3SOCH3 Dimethyl sulfoxide 5.781 7.969 -2.188
NH2CH2CH2CH3 1-Propanamine 5.514 7.700 -2.186
CH3CH2Cl Ethyl chloride 4.404 6.590 -2.186
CH3CH2SH ethanethiol 5.196 7.380 -2.183
BrCN Cyanogen bromide 3.647 5.824 -2.177
CHOCHCHCH3 2-Butenal 6.331 8.500 -2.169
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.334 6.499 -2.166
C2H4S Thiirane 4.752 6.910 -2.158
CF2Cl2 difluorodichloromethane 4.221 6.370 -2.150
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.354 6.499 -2.145
CF3Br Bromotrifluoromethane 3.506 5.650 -2.144
CH3I methyl iodide 5.200 7.325 -2.124
CH3COCH2CH3 2-Butanone 6.070 8.190 -2.120
SeF6 Selenium hexafluoride 3.206 5.320 -2.114
C4H2 Diacetylene 4.702 6.811 -2.109
C3H7NO dimethylformamide 5.708 7.809 -2.101
C5H10 Cyclopentane 7.084 9.170 -2.085
C2H5SC2H5 Diethyl sulfide 8.466 10.549 -2.083
CHOCH2CH2CH3 Butanal 6.109 8.180 -2.071
C5H9N Propanenitrile, 2,2-dimethyl- 7.523 9.591 -2.068
BeH2 beryllium dihydride 2.281 4.340 -2.059
CH2ClCH2OH 2-Chloroethanol 4.822 6.880 -2.058
Cl2 Chlorine diatomic 2.565 4.610 -2.045
CH3Br methyl bromide 3.567 5.610 -2.043
PF3 Phosphorus trifluoride 2.391 4.414 -2.024
CH3CH2COOH Propanoic Acid 4.938 6.960 -2.022
C4H10O 2-Butanol, (.+/-.)- 6.551 8.570 -2.019
SF6 Sulfur Hexafluoride 2.477 4.490 -2.013
CH2C(CH3)CH3 1-Propene, 2-methyl- 5.869 7.880 -2.012
C3H8O3 1,2,3-Propanetriol 5.850 7.860 -2.010
CH3CCCH3 2-Butyne 5.474 7.480 -2.006
C4H8O2 Ethyl acetate 6.614 8.620 -2.006
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.046 8.049 -2.003
HI Hydrogen iodide 3.462 5.453 -1.992
C4H4O2 2-Oxetanone, 4-methylene- 6.013 8.000 -1.988
CH2CHCH2CH3 1-Butene 5.865 7.830 -1.965
C4H10O 1-Butanol 6.607 8.570 -1.962
C3H8O2 Methane, dimethoxy- 5.749 7.700 -1.951
C3H7ONO Propyl nitrite 6.561 8.500 -1.939
H2Se Hydrogen selenide 2.831 4.770 -1.939
CH3CCH propyne 3.613 5.550 -1.937
C4H5N (E)-2-Butenenitrile 6.264 8.201 -1.937
P Phosphorus atom 1.701 3.630 -1.929
C4H10O Ethoxy ethane 6.809 8.730 -1.921
CH3CH2CH2CH3 Butane 6.107 8.020 -1.913
CH2CHCHO Acrolein 4.473 6.379 -1.906
CF3Cl Methane, chlorotrifluoro- 2.769 4.650 -1.881
CH3CH(CH3)CH3 Isobutane 6.130 8.009 -1.880
CH3CHCHCH3 2-Butene, (E)- 6.019 7.880 -1.861
C6F6 hexafluorobenzene 7.723 9.580 -1.857
CH3CH2CH2CH3 Butane 6.175 8.020 -1.844
CH3CH2NH2 Ethylamine 4.062 5.870 -1.807
C4H8O2 1,4-Dioxane 6.624 8.430 -1.807
S Sulfur atom 1.109 2.900 -1.791
OCS Carbonyl sulfide 3.327 5.090 -1.763
C3H7ONO Propyl nitrite 6.743 8.500 -1.757
CH3CONH2 Acetamide 3.923 5.670 -1.746
CH3COOCH3 methyl acetate 5.070 6.811 -1.741
CH3CH2CHO Propanal 4.613 6.350 -1.737
CH2CO Ketene 2.671 4.400 -1.729
HBr hydrogen bromide 1.923 3.616 -1.692
C3H5Cl 1-Propene, 3-chloro- 5.714 7.400 -1.686
C3H6O3 1,3,5-Trioxane 5.339 7.020 -1.680
CH2CHCH3 Propene 4.317 5.990 -1.672
C2H6O2 1,2-Ethanediol 4.042 5.710 -1.668
C2N2 Cyanogen 3.352 5.015 -1.663
CH3COCH3 Acetone 4.630 6.270 -1.639
CH3COOH Acetic acid 3.522 5.149 -1.628
CH2FCl fluorochloromethane 2.888 4.509 -1.622
H2S Hydrogen sulfide 2.017 3.631 -1.613
C2H2 Acetylene 1.875 3.487 -1.611
CH3Cl Methyl chloride 2.822 4.416 -1.594
CHONH2 formamide 2.501 4.080 -1.579
CHONH2 formamide 2.501 4.080 -1.579
CHF2Cl difluorochloromethane 2.866 4.440 -1.574
N2H4 Hydrazine 1.898 3.460 -1.563
CH3CHOHCH3 Isopropyl alcohol 5.111 6.670 -1.559
CH2CCH2 allene 4.137 5.690 -1.553
SiH4 Silane 3.227 4.777 -1.551
Xe Xenon atom 2.456 4.005 -1.549
C3H7OH 1-Propanol 5.127 6.670 -1.543
C3H6 Cyclopropane 4.102 5.640 -1.538
CH3NO2 Methane, nitro- 3.298 4.800 -1.502
CH3OCHO methyl formate 3.558 5.050 -1.492
C2H4 Ethylene 2.698 4.188 -1.490
CH3OCH3 Dimethyl ether 3.671 5.160 -1.488
PF5 Phosphorus pentafluoride 2.163 3.650 -1.487
CH3CF3 Ethane, 1,1,1-trifluoro- 2.913 4.400 -1.486
SO2 Sulfur dioxide 2.400 3.882 -1.482
GeF4 Germanium tetrafluoride 2.587 4.050 -1.463
CH3CH2OH Ethanol 3.653 5.112 -1.459
O3 Ozone 1.646 3.079 -1.433
N(CH3)3 Trimethylamine 5.647 7.076 -1.429
SiF4 Silicon tetrafluoride 1.911 3.319 -1.408
Cl Chlorine atom 0.780 2.180 -1.400
CF4 Carbon tetrafluoride 1.451 2.824 -1.374
HCl Hydrogen chloride 1.186 2.515 -1.328
CH3NHCH3 Dimethylamine 4.123 5.447 -1.324
PH3 Phosphine 2.928 4.237 -1.309
NO2 Nitrogen dioxide 1.611 2.910 -1.300
Li Lithium atom 23.032 24.330 -1.298
C3H2N2 Malononitrile 4.493 5.790 -1.297
C2H4O Ethylene oxide 3.147 4.431 -1.284
C5H8 Spiropentane 6.769 8.049 -1.280
CHF3 Methane, trifluoro- 1.536 2.801 -1.265
C3H8 Propane 4.665 5.921 -1.256
N2O Nitrous oxide 1.744 2.998 -1.253
HCOOH Formic acid 2.070 3.319 -1.250
CH3NH2 methyl amine 2.547 3.754 -1.206
CH3CN Acetonitrile 3.076 4.280 -1.204
C5H12 Butane, 2-methyl- 7.600 8.770 -1.170
NH3 Ammonia 0.948 2.103 -1.155
NF3 Nitrogen trifluoride 1.669 2.810 -1.141
CH2F2 Methane, difluoro- 1.622 2.761 -1.139
C2H6 Ethane 3.129 4.226 -1.097
BF3 Borane, trifluoro- 1.331 2.420 -1.089
CH3OH Methyl alcohol 2.124 3.210 -1.085
Ar Argon atom 0.581 1.664 -1.084
HCN Hydrogen cyanide 1.512 2.593 -1.081
H2CO Formaldehyde 1.693 2.770 -1.077
CH3CHO Acetaldehyde 3.205 4.278 -1.073
C2H6 Ethane 3.193 4.226 -1.033
B Boron atom 2.037 3.030 -0.993
CO2 Carbon dioxide 1.528 2.507 -0.979
B3N3H6 borazine 7.075 8.000 -0.926
FCN Cyanogen fluoride 1.657 2.550 -0.893
H2O Water 0.616 1.501 -0.885
C Carbon atom 0.887 1.760 -0.873
CH3F Methyl fluoride 1.679 2.540 -0.860
O2 Oxygen diatomic 0.717 1.562 -0.844
NO Nitric oxide 0.874 1.698 -0.824
O2 Oxygen diatomic 0.792 1.562 -0.770
N Nitrogen atom 0.337 1.100 -0.763
CH4 Methane 1.705 2.448 -0.743
CO Carbon monoxide 1.240 1.953 -0.714
N2 Nitrogen diatomic 1.017 1.710 -0.693
F2 Fluorine diatomic 0.484 1.160 -0.676
C10H8 Azulene 14.876 15.520 -0.644
O Oxygen atom 0.179 0.802 -0.623
HF Hydrogen fluoride 0.255 0.800 -0.545
F Fluorine atom 0.067 0.557 -0.490
CO Carbon monoxide 1.510 1.953 -0.443
Be Beryllium atom 5.683 5.600 0.083
Na Sodium atom 24.556 24.110 0.446
MgO magnesium oxide 7.302 1.750 5.552
CaO Calcium monoxide 13.022 2.841 10.181