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Comparison of polarizabilities for BLYP/6-31G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.380    
C60 Buckminsterfullerene 71.959 79.000 -7.041
CH3CHClCH2CH3 Butane, 2-chloro- 8.119 12.499 -4.381
CH2ClCH2CH3 Propane, 1-chloro- 6.403 10.000 -3.597
CH2ClCH2CH3 Propane, 1-chloro- 6.482 10.000 -3.518
C6H5Br bromobenzene 11.186 14.700 -3.514
C16H10 Pyrene 26.257 29.720 -3.462
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.175 11.301 -3.125
C2F6 hexafluoroethane 3.773 6.819 -3.047
CSe2 Carbon diselenide 8.337 11.269 -2.932
TiCl4 Titanium tetrachloride 12.111 15.001 -2.890
C14H10 Anthracene 23.836 26.700 -2.864
(CH3)3CC(CH3)3 tetramethylbutane 12.884 15.610 -2.726
PBr3 Phosphorus tribromide 11.730 14.380 -2.650
C5H12O 1-Pentanol 8.956 11.581 -2.625
CH2CHCHCH2 1,3-Butadiene 6.279 8.881 -2.601
BCl3 Borane, trichloro- 6.199 8.700 -2.501
CHBr3 bromoform 9.351 11.840 -2.489
CS2 Carbon disulfide 6.268 8.749 -2.481
PCl3 Phosphorus trichloride 8.178 10.634 -2.456
CH2ClCHCl2 1,1,2-trichloroethane 7.867 10.260 -2.393
SiCl4 Silane, tetrachloro- 8.902 11.269 -2.368
AsCl3 Arsenous trichloride 9.071 11.370 -2.299
HCCCl Chloroacetylene 3.795 6.070 -2.275
C10H22 Decane 16.843 19.100 -2.257
C10H8 naphthalene 15.149 17.400 -2.251
C9H20 Nonane 15.132 17.370 -2.239
C14H10 Phenanthrene 22.554 24.779 -2.225
CH3CCl3 Ethane, 1,1,1-trichloro- 7.943 10.120 -2.176
GeCl4 Germanium Tetrachloride 10.321 12.490 -2.169
CH2CHCHCH2 1,3-Butadiene 6.712 8.881 -2.168
CCl4 Carbon tetrachloride 7.852 10.002 -2.150
CH2Cl2 Methylene chloride 4.534 6.659 -2.126
C6H15N triethylamine 11.260 13.380 -2.119
C5H11Cl Pentane, 1-chloro- 9.892 12.000 -2.108
CCl3CHO trichloroacetaldehyde 8.397 10.500 -2.104
C2H3Br vinyl bromide 5.488 7.590 -2.102
CH2Br2 dibromomethane 6.602 8.680 -2.078
C6H5OCH3 Anisole 11.024 13.100 -2.076
CH3CHBrCH3 i-propyl bromide 7.526 9.600 -2.074
CH3C6H4CH3 paraxylene 12.206 14.260 -2.054
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.998 8.030 -2.032
C5H12 Propane, 2,2-dimethyl- 8.252 10.240 -1.988
BeH2 beryllium dihydride 2.357 4.340 -1.983
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.439 8.401 -1.962
C6H5CHO benzaldehyde 10.839 12.800 -1.961
CHCl3 Chloroform 6.172 8.129 -1.958
CHClCCl2 Trichloroethylene 7.802 9.751 -1.949
C6H5CHCH2 Styrene 12.466 14.409 -1.944
CH2CHCl Ethene, chloro- 4.481 6.410 -1.930
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.231 8.150 -1.919
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.115 8.000 -1.886
CFCl3 Trichloromonofluoromethane 6.369 8.249 -1.881
Si2H6 disilane 7.540 9.410 -1.870
CH3CHCl2 Ethane, 1,1-dichloro- 6.313 8.161 -1.848
CHFCl2 fluorodichloromethane 4.768 6.611 -1.842
Cl2 Chlorine diatomic 2.774 4.610 -1.836
C6H5OH phenol 9.092 10.909 -1.818
C8H18 Octane 13.426 15.239 -1.813
C5H5N Pyridine 7.691 9.493 -1.803
CH3CH2Cl Ethyl chloride 4.790 6.590 -1.800
C6H12 Cyclohexane 9.206 11.000 -1.794
C6H12 hex-1-ene 9.857 11.650 -1.794
C6H5F Fluorobenzene 8.422 10.200 -1.778
C6H5Cl chlorobenzene 10.086 11.861 -1.775
CH3SCH3 Dimethyl sulfide 5.780 7.550 -1.770
CH2CCl2 Ethene, 1,1-dichloro- 6.061 7.830 -1.770
C6H5NH2 aniline 9.835 11.581 -1.746
C6H4Cl2 1,3-dichlorobenzene 11.994 13.729 -1.735
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.147 9.879 -1.732
C2H4S Thiirane 5.185 6.910 -1.725
C4H5N Pyrrole 6.216 7.940 -1.724
CCl2O Phosgene 5.068 6.790 -1.721
C6H10 1-Hexyne 9.192 10.900 -1.709
CH3CH2SH ethanethiol 5.684 7.380 -1.696
C6H6 Benzene 8.291 9.959 -1.669
C6H5CH3 toluene 10.202 11.861 -1.658
C6H12 Cyclohexane 9.345 11.000 -1.655
H2Se Hydrogen selenide 3.115 4.770 -1.655
Br2 Bromine diatomic 4.785 6.431 -1.646
CH3CH2SH ethanethiol 5.735 7.380 -1.644
C7H16 heptane 11.728 13.371 -1.643
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.866 6.499 -1.634
C5H10 2-Pentene, (E)- 8.219 9.839 -1.621
CHCCH2CH3 1-Butyne 5.789 7.410 -1.621
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.386 8.000 -1.615
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.889 6.499 -1.610
CH2CHCH2CH2CH3 1-pentene 8.049 9.650 -1.601
CH3Br methyl bromide 4.016 5.610 -1.594
BrCN Cyanogen bromide 4.231 5.824 -1.593
C6H14 Hexane 10.042 11.630 -1.587
C4H4O Furan 5.648 7.230 -1.581
CH3CH(NH2)CH3 2-Propanamine 6.188 7.769 -1.581
CH3CH2CH2CN Butanenitrile 6.820 8.400 -1.580
C3H4N2 1H-Pyrazole 5.655 7.230 -1.575
C6H10O cyclohexanone 9.487 11.061 -1.574
C2H6O2S Dimethyl sulfone 6.833 8.401 -1.567
C6H4O2 parabenzoquinone 9.665 11.229 -1.564
C5H12O Propane, 1-ethoxy- 9.117 10.680 -1.563
C3H7OC3H7 di-n-propyl ether 10.664 12.219 -1.556
C2H8N2 Ethylenediamine 5.649 7.200 -1.551
CH2ClCH2OH 2-Chloroethanol 5.338 6.880 -1.542
CH3CH2CH2Br n-propyl bromide 7.534 9.070 -1.536
C5H10O 3-Pentanone 8.396 9.930 -1.534
NH2CH2CH2CH3 1-Propanamine 6.185 7.700 -1.515
C5H12 Pentane 8.368 9.879 -1.512
C5H10 Cyclopentane 7.667 9.170 -1.503
CF2Cl2 difluorodichloromethane 4.873 6.370 -1.498
CH2CHCH2CH2CH3 1-pentene 8.154 9.650 -1.496
C2H5Br Ethyl bromide 5.798 7.280 -1.483
C5H10O 2-Pentanone 8.449 9.930 -1.481
C5H10O 2-Pentanone 8.449 9.930 -1.480
C3H8O2 Methane, dimethoxy- 6.221 7.700 -1.478
C4H4N2O2 Uracil 8.613 10.090 -1.477
CH3CCH propyne 4.084 5.550 -1.466
C5H11N Piperidine 8.860 10.320 -1.460
C5H8O Cyclopentanone 7.803 9.250 -1.447
C3H7OC3H7 di-n-propyl ether 10.782 12.219 -1.437
H2S Hydrogen sulfide 2.199 3.631 -1.432
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.464 7.880 -1.417
C3H4N2 1H-Imidazole 5.676 7.090 -1.414
C5H11N Piperidine 8.914 10.320 -1.406
C4H4S Thiophene 7.605 9.010 -1.404
CH3COCH2CH3 2-Butanone 6.787 8.190 -1.404
CH3SOCH3 Dimethyl sulfoxide 6.593 7.969 -1.376
HBr hydrogen bromide 2.240 3.616 -1.376
C3H7NO dimethylformamide 6.436 7.809 -1.373
CH3Cl Methyl chloride 3.046 4.416 -1.370
CH2CHCH2CH3 1-Butene 6.460 7.830 -1.370
SiH4 Silane 3.412 4.777 -1.365
C4H2 Diacetylene 5.448 6.811 -1.362
OCS Carbonyl sulfide 3.729 5.090 -1.361
CH3CH2CH2CH3 Butane 6.659 8.020 -1.360
C3H5Cl 1-Propene, 3-chloro- 6.043 7.400 -1.357
Cl Chlorine atom 0.841 2.180 -1.339
CHOCH2CH2CH3 Butanal 6.849 8.180 -1.331
CH3CH(CH3)CH3 Isobutane 6.681 8.009 -1.329
CH3CCCH3 2-Butyne 6.153 7.480 -1.327
C4H10O 2-Butanol, (.+/-.)- 7.248 8.570 -1.321
CHOCHCHCH3 2-Butenal 7.190 8.500 -1.310
CH3CH2CH2CH3 Butane 6.716 8.020 -1.304
C2H2 Acetylene 2.184 3.487 -1.303
C4H6O2 2,3-Butanedione 6.900 8.201 -1.301
C4H6O2 2,3-Butanedione 6.900 8.201 -1.300
C4H6O2 2,3-Butanedione 6.901 8.201 -1.300
CH2CO Ketene 3.101 4.400 -1.299
C3H8O2 Methane, dimethoxy- 6.406 7.700 -1.294
C4H10O 1-Butanol 7.283 8.570 -1.286
CH3CH2NH2 Ethylamine 4.583 5.870 -1.286
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.763 8.049 -1.286
PF3 Phosphorus trifluoride 3.131 4.414 -1.284
CH3CH2COOH Propanoic Acid 5.680 6.960 -1.280
C3H7NO dimethylformamide 6.530 7.809 -1.279
C3H7NO dimethylformamide 6.531 7.809 -1.278
C4H10O 1-Butanol 7.293 8.570 -1.277
C6H5NO2 Nitrobenzene 10.991 12.259 -1.269
C4H10O Ethoxy ethane 7.465 8.730 -1.265
CH2FCl fluorochloromethane 3.256 4.509 -1.253
CH2CHCHO Acrolein 5.131 6.379 -1.248
CH3CHCHCH3 2-Butene, (E)- 6.636 7.880 -1.244
CF3Br Bromotrifluoromethane 4.406 5.650 -1.244
C4H4O2 2-Oxetanone, 4-methylene- 6.758 8.000 -1.242
C2H5SC2H5 Diethyl sulfide 9.310 10.549 -1.239
C24H12 Coronene 41.264 42.499 -1.235
HCl Hydrogen chloride 1.280 2.515 -1.235
C5H9N Propanenitrile, 2,2-dimethyl- 8.362 9.591 -1.228
CH2CHCH3 Propene 4.765 5.990 -1.225
CF3Cl Methane, chlorotrifluoro- 3.431 4.650 -1.219
C2H4 Ethylene 2.994 4.188 -1.194
C3H8O3 1,2,3-Propanetriol 6.669 7.860 -1.191
C2H6O2 1,2-Ethanediol 4.551 5.710 -1.159
C3H6 Cyclopropane 4.482 5.640 -1.158
C4H8O2 Ethyl acetate 7.463 8.620 -1.157
CH3CH2CHO Propanal 5.203 6.350 -1.146
PH3 Phosphine 3.094 4.237 -1.142
C2H5CN ethyl cyanide 5.136 6.240 -1.104
O3 Ozone 1.979 3.079 -1.101
C6H5CN phenyl cyanide 10.881 11.981 -1.100
N2H4 Hydrazine 2.369 3.460 -1.091
C4H5N (E)-2-Butenenitrile 7.120 8.201 -1.081
CH2CCH2 allene 4.610 5.690 -1.080
CH3OCH3 Dimethyl ether 4.088 5.160 -1.072
C4H8O2 1,4-Dioxane 7.359 8.430 -1.071
CH3COCH3 Acetone 5.202 6.270 -1.068
CH3COCH3 Acetone 5.202 6.270 -1.068
C12H10 biphenyl 18.574 19.640 -1.067
CH3CH2OH Ethanol 4.048 5.112 -1.065
CH3COOCH3 methyl acetate 5.753 6.811 -1.057
CH3COOH Acetic acid 4.096 5.149 -1.053
CHF2Cl difluorochloromethane 3.388 4.440 -1.051
CH3CONH2 Acetamide 4.633 5.670 -1.037
C2N2 Cyanogen 3.983 5.015 -1.031
C3H7OH 1-Propanol 5.647 6.670 -1.023
CH3CHOHCH3 Isopropyl alcohol 5.655 6.670 -1.015
C3H7ONO Propyl nitrite 7.507 8.500 -0.993
CHONH2 formamide 3.102 4.080 -0.977
CH3NO2 Methane, nitro- 3.824 4.800 -0.976
CHONH2 formamide 3.106 4.080 -0.973
C2H4O Ethylene oxide 3.490 4.431 -0.941
C3H6O3 1,3,5-Trioxane 6.088 7.020 -0.931
CH3OCHO methyl formate 4.124 5.050 -0.926
SO2 Sulfur dioxide 2.973 3.882 -0.909
C3H7ONO Propyl nitrite 7.599 8.500 -0.901
NO2 Nitrogen dioxide 2.013 2.910 -0.897
C3H8 Propane 5.082 5.921 -0.840
CH3NHCH3 Dimethylamine 4.611 5.447 -0.836
CH3NH2 methyl amine 2.922 3.754 -0.832
C2H6 Ethane 3.396 4.226 -0.830
N2O Nitrous oxide 2.172 2.998 -0.826
CH3CF3 Ethane, 1,1,1-trifluoro- 3.581 4.400 -0.819
NH3 Ammonia 1.287 2.103 -0.816
HCN Hydrogen cyanide 1.778 2.593 -0.816
SeF6 Selenium hexafluoride 4.516 5.320 -0.804
CH3OH Methyl alcohol 2.411 3.210 -0.798
N(CH3)3 Trimethylamine 6.282 7.076 -0.794
HCOOH Formic acid 2.537 3.319 -0.782
CH3CN Acetonitrile 3.498 4.280 -0.782
H2CO Formaldehyde 2.002 2.770 -0.767
C2H6 Ethane 3.468 4.226 -0.758
CH2F2 Methane, difluoro- 2.033 2.761 -0.728
CHF3 Methane, trifluoro- 2.087 2.801 -0.713
CF4 Carbon tetrafluoride 2.125 2.824 -0.700
H2O Water 0.809 1.501 -0.692
CH3COCH3 Acetone 5.580 6.270 -0.690
NF3 Nitrogen trifluoride 2.140 2.810 -0.670
BF3 Borane, trifluoro- 1.790 2.420 -0.629
SF6 Sulfur Hexafluoride 3.861 4.490 -0.629
CH3CHO Acetaldehyde 3.650 4.278 -0.628
SiF4 Silicon tetrafluoride 2.717 3.319 -0.603
CO2 Carbon dioxide 1.906 2.507 -0.601
C5H8 Spiropentane 7.459 8.049 -0.590
CH4 Methane 1.861 2.448 -0.587
C3H2N2 Malononitrile 5.206 5.790 -0.584
CH3F Methyl fluoride 1.958 2.540 -0.582
NO Nitric oxide 1.141 1.698 -0.557
GeF4 Germanium tetrafluoride 3.504 4.050 -0.546
O2 Oxygen diatomic 1.037 1.562 -0.525
FCN Cyanogen fluoride 2.026 2.550 -0.524
CO Carbon monoxide 1.434 1.953 -0.519
C5H12 Butane, 2-methyl- 8.281 8.770 -0.488
PF5 Phosphorus pentafluoride 3.202 3.650 -0.448
N2 Nitrogen diatomic 1.281 1.710 -0.429
F2 Fluorine diatomic 0.788 1.160 -0.372
HF Hydrogen fluoride 0.437 0.800 -0.363
C6F6 hexafluorobenzene 9.296 9.580 -0.284
CO Carbon monoxide 1.733 1.953 -0.220
B3N3H6 borazine 7.808 8.000 -0.193
C10H8 Azulene 16.471 15.520 0.951
MgO magnesium oxide 6.823 1.750 5.073
CaO Calcium monoxide 11.597 2.841 8.756