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Comparison of polarizabilities for LSDA/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.038    
CH3CHClCH2CH3 Butane, 2-chloro- 8.789 12.499 -3.710
PBr3 Phosphorus tribromide 11.191 14.380 -3.189
CHBr3 bromoform 8.751 11.840 -3.089
C16H10 Pyrene 27.006 29.720 -2.714
CSe2 Carbon diselenide 8.657 11.269 -2.613
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.721 11.301 -2.580
PCl3 Phosphorus trichloride 8.156 10.634 -2.478
CS2 Carbon disulfide 6.273 8.749 -2.476
AsCl3 Arsenous trichloride 9.037 11.370 -2.333
Br2 Bromine diatomic 4.165 6.431 -2.266
CH2CHCHCH2 1,3-Butadiene 6.723 8.881 -2.158
CCl4 Carbon tetrachloride 7.862 10.002 -2.141
CH2ClCHCl2 1,1,2-trichloroethane 8.121 10.260 -2.140
C14H10 Anthracene 24.577 26.700 -2.123
CH2Cl2 Methylene chloride 4.582 6.659 -2.078
BCl3 Borane, trichloro- 6.648 8.700 -2.052
Cl2 Chlorine diatomic 2.587 4.610 -2.023
SiCl4 Silane, tetrachloro- 9.279 11.269 -1.990
CFCl3 Trichloromonofluoromethane 6.261 8.249 -1.989
CCl3CHO trichloroacetaldehyde 8.517 10.500 -1.983
GeCl4 Germanium Tetrachloride 10.518 12.490 -1.972
C5H12O 1-Pentanol 9.625 11.581 -1.956
CHCl3 Chloroform 6.211 8.129 -1.918
CHFCl2 fluorodichloromethane 4.713 6.611 -1.898
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.507 8.401 -1.894
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.183 8.030 -1.847
CH3CCl3 Ethane, 1,1,1-trichloro- 8.282 10.120 -1.838
CCl2O Phosgene 5.012 6.790 -1.778
CH3Br methyl bromide 3.838 5.610 -1.772
CHClCCl2 Trichloroethylene 7.982 9.751 -1.768
BrCN Cyanogen bromide 4.087 5.824 -1.737
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.451 8.150 -1.699
CH2CHCHCH2 1,3-Butadiene 7.208 8.881 -1.673
CF2Cl2 difluorodichloromethane 4.701 6.370 -1.669
HBr hydrogen bromide 1.965 3.616 -1.651
CF3Br Bromotrifluoromethane 4.023 5.650 -1.628
C10H8 naphthalene 15.789 17.400 -1.611
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.392 8.000 -1.608
C6H5OCH3 Anisole 11.553 13.100 -1.547
C2H4S Thiirane 5.366 6.910 -1.543
CH2CCl2 Ethene, 1,1-dichloro- 6.299 7.830 -1.531
C6H5CHO benzaldehyde 11.270 12.800 -1.530
CH3CHCl2 Ethane, 1,1-dichloro- 6.639 8.161 -1.521
H2Se Hydrogen selenide 3.250 4.770 -1.520
(CH3)3CC(CH3)3 tetramethylbutane 14.101 15.610 -1.509
CH3CH2Cl Ethyl chloride 5.098 6.590 -1.491
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.024 6.499 -1.476
CH3SCH3 Dimethyl sulfide 6.097 7.550 -1.453
C5H11Cl Pentane, 1-chloro- 10.548 12.000 -1.452
OCS Carbonyl sulfide 3.666 5.090 -1.424
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.077 6.499 -1.423
PF3 Phosphorus trifluoride 2.992 4.414 -1.423
C6H5F Fluorobenzene 8.802 10.200 -1.398
CF3Cl Methane, chlorotrifluoro- 3.252 4.650 -1.398
C5H5N Pyridine 8.097 9.493 -1.396
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.622 8.000 -1.378
C6H5OH phenol 9.535 10.909 -1.374
C2H6O2S Dimethyl sulfone 7.054 8.401 -1.346
C6H5CHCH2 Styrene 13.070 14.409 -1.339
H2S Hydrogen sulfide 2.319 3.631 -1.311
CH2ClCH2OH 2-Chloroethanol 5.569 6.880 -1.311
C4H5N Pyrrole 6.638 7.940 -1.301
CH3Cl Methyl chloride 3.120 4.416 -1.296
C6H5Cl chlorobenzene 10.565 11.861 -1.296
C6H4O2 parabenzoquinone 9.943 11.229 -1.287
CH3CH2SH ethanethiol 6.107 7.380 -1.272
CH2FCl fluorochloromethane 3.237 4.509 -1.272
C6H4Cl2 1,3-dichlorobenzene 12.473 13.729 -1.256
C4H4O Furan 5.977 7.230 -1.252
O3 Ozone 1.842 3.079 -1.238
HCl Hydrogen chloride 1.306 2.515 -1.209
C6H5NH2 aniline 10.384 11.581 -1.196
C6H6 Benzene 8.772 9.959 -1.188
CHF2Cl difluorochloromethane 3.292 4.440 -1.147
CH3CH2SH ethanethiol 6.237 7.380 -1.143
CH3CCH propyne 4.438 5.550 -1.112
C2H8N2 Ethylenediamine 6.102 7.200 -1.099
CH2CO Ketene 3.301 4.400 -1.099
C5H12 Propane, 2,2-dimethyl- 9.147 10.240 -1.092
C4H4S Thiophene 7.942 9.010 -1.068
SF6 Sulfur Hexafluoride 3.427 4.490 -1.063
C6H5NO2 Nitrobenzene 11.196 12.259 -1.063
C6H5CH3 toluene 10.815 11.861 -1.045
C2H2 Acetylene 2.444 3.487 -1.043
C9H20 Nonane 16.332 17.370 -1.038
N2H4 Hydrazine 2.435 3.460 -1.025
C6H15N triethylamine 12.365 13.380 -1.015
C4H4O2 2-Oxetanone, 4-methylene- 7.001 8.000 -0.999
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.888 9.879 -0.991
C6H12 hex-1-ene 10.661 11.650 -0.990
CH3SOCH3 Dimethyl sulfoxide 6.982 7.969 -0.988
SO2 Sulfur dioxide 2.902 3.882 -0.980
CH3CH2COOH Propanoic Acid 5.983 6.960 -0.977
NO2 Nitrogen dioxide 1.943 2.910 -0.967
C6H10 1-Hexyne 9.936 10.900 -0.964
C6H10O cyclohexanone 10.105 11.061 -0.955
CH3CH(NH2)CH3 2-Propanamine 6.815 7.769 -0.955
C5H8O Cyclopentanone 8.299 9.250 -0.950
SeF6 Selenium hexafluoride 4.372 5.320 -0.948
C5H10O 3-Pentanone 8.983 9.930 -0.947
CH2CHCHO Acrolein 5.433 6.379 -0.946
C4H6O2 2,3-Butanedione 7.255 8.201 -0.946
C2H6O2 1,2-Ethanediol 4.775 5.710 -0.935
C5H10 2-Pentene, (E)- 8.907 9.839 -0.933
NF3 Nitrogen trifluoride 1.884 2.810 -0.926
C2N2 Cyanogen 4.090 5.015 -0.925
C4H2 Diacetylene 5.896 6.811 -0.915
CH3NO2 Methane, nitro- 3.888 4.800 -0.912
CH2CHCH2CH2CH3 1-pentene 8.738 9.650 -0.911
C4H10O Methyl propyl ether 7.954 8.860 -0.906
C2H4 Ethylene 3.283 4.188 -0.905
CH3COCH2CH3 2-Butanone 7.294 8.190 -0.896
C3H8O3 1,2,3-Propanetriol 6.971 7.860 -0.889
C3H7NO dimethylformamide 6.924 7.809 -0.885
CH3CCCH3 2-Butyne 6.599 7.480 -0.881
CH3COOH Acetic acid 4.283 5.149 -0.867
C5H10 Cyclopentane 8.306 9.170 -0.863
CHOCHCHCH3 2-Butenal 7.640 8.500 -0.860
C5H10O 2-Pentanone 9.076 9.930 -0.854
CF4 Carbon tetrafluoride 1.972 2.824 -0.853
N2O Nitrous oxide 2.152 2.998 -0.846
CH3CH2NH2 Ethylamine 5.026 5.870 -0.843
C5H12O Propane, 1-ethoxy- 9.838 10.680 -0.841
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.039 7.880 -0.841
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.216 8.049 -0.834
CHOCH2CH2CH3 Butanal 7.359 8.180 -0.821
SiF4 Silicon tetrafluoride 2.502 3.319 -0.817
CH2CHCH2CH2CH3 1-pentene 8.843 9.650 -0.807
CH2CHCH2CH3 1-Butene 7.028 7.830 -0.802
CHF3 Methane, trifluoro- 1.999 2.801 -0.801
C3H6 Cyclopropane 4.841 5.640 -0.799
CHONH2 formamide 3.287 4.080 -0.793
CHONH2 formamide 3.287 4.080 -0.793
CH2CHCH3 Propene 5.198 5.990 -0.791
CH3OCHO methyl formate 4.260 5.050 -0.791
CH3CF3 Ethane, 1,1,1-trifluoro- 3.610 4.400 -0.790
C2H4O Ethylene oxide 3.643 4.431 -0.788
HCOOC2H5 Ethyl formate 6.096 6.880 -0.784
Si2H6 disilane 8.627 9.410 -0.783
GeF4 Germanium tetrafluoride 3.267 4.050 -0.783
CH3COOCH3 methyl acetate 6.029 6.811 -0.781
CH3OCH3 Dimethyl ether 4.380 5.160 -0.779
C4H8O Furan, tetrahydro- 7.103 7.880 -0.778
CH3CH2OH Ethanol 4.344 5.112 -0.768
CH2F2 Methane, difluoro- 1.995 2.761 -0.765
C4H8O2 Ethyl acetate 7.859 8.620 -0.761
C5H12 Pentane 9.120 9.879 -0.760
CH3CONH2 Acetamide 4.914 5.670 -0.756
C3H7ONO Propyl nitrite 7.746 8.500 -0.754
CH3CH2CHO Propanal 5.597 6.350 -0.752
PF5 Phosphorus pentafluoride 2.904 3.650 -0.746
NH3 Ammonia 1.363 2.103 -0.740
C3H5Cl 1-Propene, 3-chloro- 6.662 7.400 -0.738
CH3CH2CH2CH3 Butane 7.291 8.020 -0.729
SiH4 Silane 4.050 4.777 -0.727
C4H10O 1-Butanol 7.846 8.570 -0.724
C8H18 Octane 14.517 15.239 -0.722
C6H14 Hexane 10.909 11.630 -0.720
CH2CCH2 allene 4.977 5.690 -0.713
C3H6O3 1,3,5-Trioxane 6.310 7.020 -0.710
C3H7OC3H7 di-n-propyl ether 11.518 12.219 -0.702
HCOOH Formic acid 2.620 3.319 -0.699
C6H5CN phenyl cyanide 11.284 11.981 -0.697
HCN Hydrogen cyanide 1.903 2.593 -0.690
C4H10O 2-Butanol, (.+/-.)- 7.879 8.570 -0.690
H2O Water 0.814 1.501 -0.687
CH3OH Methyl alcohol 2.523 3.210 -0.686
C3H7ONO Propyl nitrite 7.818 8.500 -0.682
C4H5N (E)-2-Butenenitrile 7.529 8.201 -0.672
H2CO Formaldehyde 2.099 2.770 -0.671
CH3CH2CH2CH3 Butane 7.350 8.020 -0.669
CH3CHCHCH3 2-Butene, (E)- 7.211 7.880 -0.669
C7H16 heptane 12.708 13.371 -0.662
C4H10O Ethoxy ethane 8.070 8.730 -0.659
CH3COCH3 Acetone 5.613 6.270 -0.656
CH3NH2 methyl amine 3.108 3.754 -0.645
PH3 Phosphine 3.595 4.237 -0.642
BF3 Borane, trifluoro- 1.789 2.420 -0.631
CH3CH(CH3)CH3 Isobutane 7.381 8.009 -0.628
C4H8O2 1,4-Dioxane 7.812 8.430 -0.618
C5H9N Propanenitrile, 2,2-dimethyl- 8.973 9.591 -0.618
O2 Oxygen diatomic 0.951 1.562 -0.611
C3H7OC3H7 di-n-propyl ether 11.614 12.219 -0.606
CO2 Carbon dioxide 1.903 2.507 -0.604
C2H5SC2H5 Diethyl sulfide 9.954 10.549 -0.595
C3H7OH 1-Propanol 6.080 6.670 -0.590
CH3CN Acetonitrile 3.708 4.280 -0.572
F2 Fluorine diatomic 0.626 1.160 -0.535
CH3F Methyl fluoride 2.005 2.540 -0.535
C2H6 Ethane 3.712 4.226 -0.514
CH3CHOHCH3 Isopropyl alcohol 6.171 6.670 -0.499
FCN Cyanogen fluoride 2.059 2.550 -0.491
CH3NHCH3 Dimethylamine 5.000 5.447 -0.448
C2H6 Ethane 3.797 4.226 -0.429
HF Hydrogen fluoride 0.372 0.800 -0.428
N2 Nitrogen diatomic 1.299 1.710 -0.411
CO Carbon monoxide 1.543 1.953 -0.410
CH4 Methane 2.039 2.448 -0.409
C3H2N2 Malononitrile 5.401 5.790 -0.389
C3H8 Propane 5.585 5.921 -0.336
CH3CHO Acetaldehyde 3.957 4.278 -0.321
Ne Neon atom 0.083 0.381 -0.298
C12H10 biphenyl 19.354 19.640 -0.286
N(CH3)3 Trimethylamine 6.903 7.076 -0.172
C5H8 Spiropentane 7.995 8.049 -0.055
C5H12 Butane, 2-methyl- 9.092 8.770 0.322
Be Beryllium atom 6.267 5.600 0.667
C10H8 Azulene 17.120 15.520 1.600
CaO Calcium monoxide 6.288 2.841 3.448
MgO magnesium oxide 6.449 1.750 4.699