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Comparison of polarizabilities for B3LYP/6-31G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.079    
Li Lithium atom 19.393 24.330 -4.937
CH3CHClCH2CH3 Butane, 2-chloro- 7.860 12.499 -4.640
C16H10 Pyrene 25.273 29.720 -4.447
C6H5Br bromobenzene 10.840 14.700 -3.860
C14H10 Anthracene 22.897 26.700 -3.803
CH2ClCH2CH3 Propane, 1-chloro- 6.214 10.000 -3.786
CH2ClCH2CH3 Propane, 1-chloro- 6.284 10.000 -3.716
TiCl4 Titanium tetrachloride 11.554 15.001 -3.447
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.904 11.301 -3.397
C2F6 hexafluoroethane 3.562 6.819 -3.257
PBr3 Phosphorus tribromide 11.211 14.380 -3.169
(CH3)3CC(CH3)3 tetramethylbutane 12.479 15.610 -3.131
C24H12 Coronene 39.424 42.499 -3.076
CSe2 Carbon diselenide 8.292 11.269 -2.977
C5H12O 1-Pentanol 8.641 11.581 -2.940
PCl3 Phosphorus trichloride 7.747 10.634 -2.887
CHBr3 bromoform 8.981 11.840 -2.859
C10H22 Decane 16.265 19.100 -2.834
SiCl4 Silane, tetrachloro- 8.462 11.269 -2.807
CH2CHCHCH2 1,3-Butadiene 6.093 8.881 -2.787
C9H20 Nonane 14.623 17.370 -2.747
C10H8 naphthalene 14.656 17.400 -2.744
CH2ClCHCl2 1,1,2-trichloroethane 7.521 10.260 -2.739
BCl3 Borane, trichloro- 5.969 8.700 -2.731
GeCl4 Germanium Tetrachloride 9.764 12.490 -2.726
AsCl3 Arsenous trichloride 8.682 11.370 -2.688
CCl3CHO trichloroacetaldehyde 7.909 10.500 -2.591
C6H15N triethylamine 10.831 13.380 -2.548
Na Sodium atom 21.569 24.110 -2.541
CCl4 Carbon tetrachloride 7.474 10.002 -2.529
CS2 Carbon disulfide 6.224 8.749 -2.525
CH3CCl3 Ethane, 1,1,1-trichloro- 7.605 10.120 -2.515
C6H5OCH3 Anisole 10.616 13.100 -2.484
C5H11Cl Pentane, 1-chloro- 9.543 12.000 -2.457
C6H5CHCH2 Styrene 12.022 14.409 -2.388
K Potassium atom 41.013 43.400 -2.387
HCCCl Chloroacetylene 3.710 6.070 -2.360
CH2CHCHCH2 1,3-Butadiene 6.538 8.881 -2.343
CH3CHBrCH3 i-propyl bromide 7.298 9.600 -2.302
CH2Br2 dibromomethane 6.393 8.680 -2.287
CH2Cl2 Methylene chloride 4.377 6.659 -2.283
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.146 8.401 -2.254
C8H18 Octane 12.985 15.239 -2.254
CHClCCl2 Trichloroethylene 7.520 9.751 -2.231
CHCl3 Chloroform 5.899 8.129 -2.230
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.825 8.030 -2.205
CFCl3 Trichloromonofluoromethane 6.067 8.249 -2.182
C6H4Cl2 1,3-dichlorobenzene 11.565 13.729 -2.165
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.026 8.150 -2.124
C6H5OH phenol 8.794 10.909 -2.115
Si2H6 disilane 7.298 9.410 -2.112
C6H12 hex-1-ene 9.551 11.650 -2.099
C6H5Cl chlorobenzene 9.774 11.861 -2.087
C6H5NH2 aniline 9.495 11.581 -2.086
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.922 8.000 -2.079
CH3CHCl2 Ethane, 1,1-dichloro- 6.083 8.161 -2.078
BeH2 beryllium dihydride 2.266 4.340 -2.075
CHFCl2 fluorodichloromethane 4.558 6.611 -2.052
C6H12 Cyclohexane 8.957 11.000 -2.043
CH2CHCl Ethene, chloro- 4.372 6.410 -2.039
C6H5F Fluorobenzene 8.168 10.200 -2.032
C5H5N Pyridine 7.477 9.493 -2.016
C7H16 heptane 11.355 13.371 -2.015
C6H10 1-Hexyne 8.888 10.900 -2.012
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.881 9.879 -1.999
CH2CCl2 Ethene, 1,1-dichloro- 5.870 7.830 -1.960
C6H5CH3 toluene 9.906 11.861 -1.955
CCl2O Phosgene 4.848 6.790 -1.942
C3H7OC3H7 di-n-propyl ether 10.279 12.219 -1.940
CH3CH2Cl Ethyl chloride 4.658 6.590 -1.932
C6H12 Cyclohexane 9.077 11.000 -1.923
CH3SCH3 Dimethyl sulfide 5.633 7.550 -1.917
C2H6O2S Dimethyl sulfone 6.484 8.401 -1.917
C5H12O Propane, 1-ethoxy- 8.777 10.680 -1.903
C6H4O2 parabenzoquinone 9.329 11.229 -1.901
C6H10O cyclohexanone 9.161 11.061 -1.900
C4H5N Pyrrole 6.044 7.940 -1.896
C6H14 Hexane 9.735 11.630 -1.895
C6H6 Benzene 8.078 9.959 -1.881
Cl2 Chlorine diatomic 2.732 4.610 -1.878
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.126 8.000 -1.874
C5H10 2-Pentene, (E)- 7.978 9.839 -1.862
C3H7OC3H7 di-n-propyl ether 10.380 12.219 -1.839
P Phosphorus atom 1.794 3.630 -1.836
CH3CH2SH ethanethiol 5.544 7.380 -1.836
C5H10O 3-Pentanone 8.099 9.930 -1.831
C2H4S Thiirane 5.080 6.910 -1.830
CH2CHCH2CH2CH3 1-pentene 7.824 9.650 -1.825
C12H10 biphenyl 17.822 19.640 -1.818
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.688 6.499 -1.811
CH3CH2SH ethanethiol 5.582 7.380 -1.797
CH3CH2CH2CN Butanenitrile 6.607 8.400 -1.793
C2H8N2 Ethylenediamine 5.408 7.200 -1.792
CHCCH2CH3 1-Butyne 5.618 7.410 -1.792
CH3CH(NH2)CH3 2-Propanamine 5.981 7.769 -1.789
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.718 6.499 -1.782
C3H8O2 Methane, dimethoxy- 5.935 7.700 -1.764
C5H11N Piperidine 8.555 10.320 -1.764
CH3CH2CH2Br n-propyl bromide 7.308 9.070 -1.762
C4H4O Furan 5.486 7.230 -1.744
C3H4N2 1H-Pyrazole 5.497 7.230 -1.733
CH2CHCH2CH2CH3 1-pentene 7.918 9.650 -1.732
CH2ClCH2OH 2-Chloroethanol 5.150 6.880 -1.731
CF2Cl2 difluorodichloromethane 4.643 6.370 -1.727
NH2CH2CH2CH3 1-Propanamine 5.973 7.700 -1.727
BrCN Cyanogen bromide 4.111 5.824 -1.712
C5H11N Piperidine 8.608 10.320 -1.711
C5H10 Cyclopentane 7.463 9.170 -1.707
C5H8O Cyclopentanone 7.547 9.250 -1.703
Br2 Bromine diatomic 4.736 6.431 -1.695
H2Se Hydrogen selenide 3.082 4.770 -1.688
CH3Br methyl bromide 3.944 5.610 -1.666
CH3SOCH3 Dimethyl sulfoxide 6.305 7.969 -1.664
CH3COCH2CH3 2-Butanone 6.552 8.190 -1.638
C2H5Br Ethyl bromide 5.645 7.280 -1.635
C3H4N2 1H-Imidazole 5.485 7.090 -1.605
C4H4S Thiophene 7.410 9.010 -1.600
C3H8O2 Methane, dimethoxy- 6.113 7.700 -1.587
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.295 7.880 -1.586
CHOCHCHCH3 2-Butenal 6.922 8.500 -1.578
CH3CCH propyne 3.974 5.550 -1.576
C4H6O2 2,3-Butanedione 6.626 8.201 -1.575
C4H10O 2-Butanol, (.+/-.)- 6.996 8.570 -1.574
CHOCH2CH2CH3 Butanal 6.610 8.180 -1.570
C3H7NO dimethylformamide 6.259 7.809 -1.550
CH3CCCH3 2-Butyne 5.935 7.480 -1.545
C4H10O Ethoxy ethane 7.187 8.730 -1.543
CH2CHCH2CH3 1-Butene 6.288 7.830 -1.542
CH3CH2CH2CH3 Butane 6.484 8.020 -1.536
C4H2 Diacetylene 5.278 6.811 -1.533
C2H5SC2H5 Diethyl sulfide 9.021 10.549 -1.529
C4H10O 1-Butanol 7.042 8.570 -1.528
CH3CH2COOH Propanoic Acid 5.449 6.960 -1.511
CH3CH(CH3)CH3 Isobutane 6.500 8.009 -1.509
C3H8O3 1,2,3-Propanetriol 6.358 7.860 -1.502
C4H4O2 2-Oxetanone, 4-methylene- 6.500 8.000 -1.501
C5H9N Propanenitrile, 2,2-dimethyl- 8.098 9.591 -1.493
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.557 8.049 -1.493
CH3CH2CH2CH3 Butane 6.534 8.020 -1.486
C4H8O2 Ethyl acetate 7.147 8.620 -1.473
SiH4 Silane 3.317 4.777 -1.461
H2S Hydrogen sulfide 2.170 3.631 -1.460
CH3CH2NH2 Ethylamine 4.416 5.870 -1.454
CF3Br Bromotrifluoromethane 4.216 5.650 -1.434
CH3Cl Methyl chloride 2.984 4.416 -1.432
CH3CHCHCH3 2-Butene, (E)- 6.449 7.880 -1.431
PF3 Phosphorus trifluoride 2.984 4.414 -1.431
OCS Carbonyl sulfide 3.666 5.090 -1.424
C3H7ONO Propyl nitrite 7.090 8.500 -1.410
CH2CHCHO Acrolein 4.971 6.379 -1.408
HBr hydrogen bromide 2.218 3.616 -1.398
C4H8O2 1,4-Dioxane 7.040 8.430 -1.391
CF3Cl Methane, chlorotrifluoro- 3.268 4.650 -1.382
CH2FCl fluorochloromethane 3.138 4.509 -1.371
CH2CO Ketene 3.034 4.400 -1.366
Cl Chlorine atom 0.834 2.180 -1.346
C2H2 Acetylene 2.152 3.487 -1.334
CH2CHCH3 Propene 4.656 5.990 -1.334
C4H5N (E)-2-Butenenitrile 6.868 8.201 -1.332
C3H7ONO Propyl nitrite 7.168 8.500 -1.332
CH3CH2CHO Propanal 5.029 6.350 -1.321
CH3COOCH3 methyl acetate 5.506 6.811 -1.305
C3H5Cl 1-Propene, 3-chloro- 6.121 7.400 -1.279
C3H6 Cyclopropane 4.385 5.640 -1.255
HCl Hydrogen chloride 1.264 2.515 -1.251
CH3COCH3 Acetone 5.023 6.270 -1.247
CH3CONH2 Acetamide 4.425 5.670 -1.245
C2H4 Ethylene 2.949 4.188 -1.238
CH3OCH3 Dimethyl ether 3.933 5.160 -1.227
CH3COOH Acetic acid 3.924 5.149 -1.226
C3H6O3 1,3,5-Trioxane 5.804 7.020 -1.216
C3H7OH 1-Propanol 5.458 6.670 -1.212
CH3CHOHCH3 Isopropyl alcohol 5.464 6.670 -1.206
N2H4 Hydrazine 2.255 3.460 -1.205
CHF2Cl difluorochloromethane 3.237 4.440 -1.203
CH3CH2OH Ethanol 3.911 5.112 -1.201
PH3 Phosphine 3.043 4.237 -1.193
SeF6 Selenium hexafluoride 4.153 5.320 -1.167
CH2CCH2 allene 4.528 5.690 -1.162
C2N2 Cyanogen 3.859 5.015 -1.155
O3 Ozone 1.945 3.079 -1.134
CHONH2 formamide 2.948 4.080 -1.131
CHONH2 formamide 2.949 4.080 -1.131
CH3OCHO methyl formate 3.947 5.050 -1.104
Ar Argon atom 0.607 1.664 -1.057
C2H4O Ethylene oxide 3.381 4.431 -1.050
B Boron atom 1.982 3.030 -1.048
N(CH3)3 Trimethylamine 6.055 7.076 -1.021
SO2 Sulfur dioxide 2.872 3.882 -1.010
CH3NHCH3 Dimethylamine 4.452 5.447 -0.996
CH3CF3 Ethane, 1,1,1-trifluoro- 3.433 4.400 -0.967
C3H8 Propane 4.958 5.921 -0.963
CH3NH2 methyl amine 2.823 3.754 -0.930
NO2 Nitrogen dioxide 1.982 2.910 -0.928
SF6 Sulfur Hexafluoride 3.574 4.490 -0.916
HCOOH Formic acid 2.419 3.319 -0.900
C2H6 Ethane 3.327 4.226 -0.899
CH3OH Methyl alcohol 2.327 3.210 -0.882
N2O Nitrous oxide 2.116 2.998 -0.881
CH3CN Acetonitrile 3.404 4.280 -0.876
NH3 Ammonia 1.231 2.103 -0.872
HCN Hydrogen cyanide 1.745 2.593 -0.849
GeF4 Germanium tetrafluoride 3.218 4.050 -0.832
H2CO Formaldehyde 1.939 2.770 -0.831
C2H6 Ethane 3.397 4.226 -0.829
NF3 Nitrogen trifluoride 1.993 2.810 -0.817
CHF3 Methane, trifluoro- 1.986 2.801 -0.815
CH2F2 Methane, difluoro- 1.946 2.761 -0.814
CF4 Carbon tetrafluoride 2.014 2.824 -0.810
SiF4 Silicon tetrafluoride 2.517 3.319 -0.802
C5H8 Spiropentane 7.253 8.049 -0.796
CH3CHO Acetaldehyde 3.524 4.278 -0.754
C3H2N2 Malononitrile 5.037 5.790 -0.753
C6F6 hexafluorobenzene 8.847 9.580 -0.733
BF3 Borane, trifluoro- 1.687 2.420 -0.732
H2O Water 0.773 1.501 -0.728
C5H12 Butane, 2-methyl- 8.046 8.770 -0.724
PF5 Phosphorus pentafluoride 2.972 3.650 -0.677
CO2 Carbon dioxide 1.850 2.507 -0.657
CH3F Methyl fluoride 1.897 2.540 -0.643
N Nitrogen atom 0.463 1.100 -0.637
CH4 Methane 1.831 2.448 -0.617
O2 Oxygen diatomic 0.967 1.562 -0.595
FCN Cyanogen fluoride 1.961 2.550 -0.589
NO Nitric oxide 1.126 1.698 -0.573
CO Carbon monoxide 1.411 1.953 -0.542
O2 Oxygen diatomic 1.031 1.562 -0.531
B3N3H6 borazine 7.474 8.000 -0.526
O Oxygen atom 0.350 0.802 -0.452
N2 Nitrogen diatomic 1.265 1.710 -0.445
F2 Fluorine diatomic 0.782 1.160 -0.378
HF Hydrogen fluoride 0.423 0.800 -0.377
CO Carbon monoxide 1.642 1.953 -0.311
Be Beryllium atom 5.313 5.600 -0.287
Ne Neon atom 0.182 0.381 -0.199
C Carbon atom 1.622 1.760 -0.138
F Fluorine atom 0.438 0.557 -0.119
C10H8 Azulene 16.069 15.520 0.549
MgO magnesium oxide 7.031 1.750 5.281
CaO Calcium monoxide 12.034 2.841 9.193