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Comparison of polarizabilities for SVWN/cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.659    
CH3CHClCH2CH3 Butane, 2-chloro- 8.547 12.499 -3.952
PBr3 Phosphorus tribromide 10.638 14.380 -3.742
CHBr3 bromoform 8.341 11.840 -3.499
CSe2 Carbon diselenide 7.816 11.269 -3.454
C6H5Br bromobenzene 11.256 14.700 -3.444
C2F6 hexafluoroethane 3.428 6.819 -3.392
AsCl3 Arsenous trichloride 8.416 11.370 -2.955
CS2 Carbon disulfide 5.959 8.749 -2.790
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.530 11.301 -2.770
C16H10 Pyrene 26.958 29.720 -2.762
CH2Br2 dibromomethane 5.947 8.680 -2.733
CH2ClCHCl2 1,1,2-trichloroethane 7.691 10.260 -2.570
CCl4 Carbon tetrachloride 7.455 10.002 -2.547
CCl3CHO trichloroacetaldehyde 8.067 10.500 -2.434
CH3CCl3 Ethane, 1,1,1-trichloro- 7.816 10.120 -2.303
CFCl3 Trichloromonofluoromethane 5.958 8.249 -2.292
CH2Cl2 Methylene chloride 4.428 6.659 -2.231
CHCl3 Chloroform 5.914 8.129 -2.215
CH2CHCHCH2 1,3-Butadiene 6.672 8.881 -2.209
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.216 8.401 -2.185
C14H10 Anthracene 24.523 26.700 -2.177
CHClCCl2 Trichloroethylene 7.623 9.751 -2.128
HCCCl Chloroacetylene 3.962 6.070 -2.108
CHFCl2 fluorodichloromethane 4.525 6.611 -2.086
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.974 8.030 -2.056
CCl2O Phosgene 4.754 6.790 -2.036
C5H12O 1-Pentanol 9.559 11.581 -2.021
Cl2 Chlorine diatomic 2.597 4.610 -2.013
CH3CHBrCH3 i-propyl bromide 7.589 9.600 -2.011
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.224 8.150 -1.926
CF2Cl2 difluorodichloromethane 4.501 6.370 -1.870
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.153 8.000 -1.847
CH3Br methyl bromide 3.766 5.610 -1.844
H2Se Hydrogen selenide 2.935 4.770 -1.835
CH3CHCl2 Ethane, 1,1-dichloro- 6.336 8.161 -1.824
CF3Br Bromotrifluoromethane 3.863 5.650 -1.787
CH2CHCl Ethene, chloro- 4.633 6.410 -1.778
P Phosphorus atom 1.868 3.630 -1.762
CH2CCl2 Ethene, 1,1-dichloro- 6.076 7.830 -1.755
CH2CHCHCH2 1,3-Butadiene 7.157 8.881 -1.723
C10H8 naphthalene 15.729 17.400 -1.671
C10H8 naphthalene 15.730 17.400 -1.670
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.337 8.000 -1.664
(CH3)3CC(CH3)3 tetramethylbutane 13.947 15.610 -1.662
CH3CH2Cl Ethyl chloride 4.958 6.590 -1.632
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.890 6.499 -1.609
C6H5CHO benzaldehyde 11.191 12.800 -1.609
C6H5OCH3 Anisole 11.517 13.100 -1.583
C2H5Br Ethyl bromide 5.700 7.280 -1.580
CH3SCH3 Dimethyl sulfide 5.970 7.550 -1.580
BeH2 beryllium dihydride 2.761 4.340 -1.579
C6H4Cl2 1,3-dichlorobenzene 12.172 13.729 -1.558
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.953 6.499 -1.547
CH3CH2CH2Br n-propyl bromide 7.530 9.070 -1.540
CF3Cl Methane, chlorotrifluoro- 3.127 4.650 -1.523
CH3CH2SH ethanethiol 5.908 7.380 -1.471
C5H5N Pyridine 8.026 9.493 -1.468
C6H5Cl chlorobenzene 10.400 11.861 -1.461
C6H5OH phenol 9.460 10.909 -1.449
C6H4O2 parabenzoquinone 9.781 11.229 -1.449
CH2ClCH2OH 2-Chloroethanol 5.437 6.880 -1.444
C2H6O2S Dimethyl sulfone 6.970 8.401 -1.431
CH3CH2SH ethanethiol 5.976 7.380 -1.403
C6H5CHCH2 Styrene 13.011 14.409 -1.399
C4H5N Pyrrole 6.551 7.940 -1.389
C3H4N2 1H-Pyrazole 5.844 7.230 -1.386
H2S Hydrogen sulfide 2.274 3.631 -1.356
O3 Ozone 1.738 3.079 -1.342
C4H4O Furan 5.901 7.230 -1.329
CH3Cl Methyl chloride 3.093 4.416 -1.323
SeF6 Selenium hexafluoride 4.013 5.320 -1.307
C6H5NH2 aniline 10.291 11.581 -1.290
C4H4S Thiophene 7.739 9.010 -1.271
CHF2Cl difluorochloromethane 3.192 4.440 -1.247
C2H8N2 Ethylenediamine 5.954 7.200 -1.246
C6H6 Benzene 8.726 9.959 -1.234
CH3CH2CH2CN Butanenitrile 7.169 8.400 -1.231
C6H5NO2 Nitrobenzene 11.042 12.259 -1.217
HCl Hydrogen chloride 1.303 2.515 -1.212
C3H4N2 1H-Imidazole 5.887 7.090 -1.203
CHCCH2CH3 1-Butyne 6.235 7.410 -1.175
C6H15N triethylamine 12.217 13.380 -1.163
C6H12 Cyclohexane 9.857 11.000 -1.142
CH3SOCH3 Dimethyl sulfoxide 6.841 7.969 -1.128
C9H20 Nonane 16.249 17.370 -1.121
CH3CCH propyne 4.430 5.550 -1.120
SO2 Sulfur dioxide 2.763 3.882 -1.119
C6H5CH3 toluene 10.763 11.861 -1.098
N2H4 Hydrazine 2.381 3.460 -1.079
N2H4 Hydrazine 2.381 3.460 -1.079
NH2CH2CH2CH3 1-Propanamine 6.622 7.700 -1.078
CH3CH2COOH Propanoic Acid 5.886 6.960 -1.074
C2H2 Acetylene 2.421 3.487 -1.066
NO2 Nitrogen dioxide 1.844 2.910 -1.066
C6H12 hex-1-ene 10.589 11.650 -1.062
CH3CH(NH2)CH3 2-Propanamine 6.708 7.769 -1.061
C6H10O cyclohexanone 10.000 11.061 -1.061
C5H8O Cyclopentanone 8.192 9.250 -1.057
C2N2 Cyanogen 3.964 5.015 -1.051
C10H22 Decane 18.071 19.100 -1.029
CH3NO2 Methane, nitro- 3.782 4.800 -1.018
CH2CHCHO Acrolein 5.363 6.379 -1.017
CH3COCH2CH3 2-Butanone 7.189 8.190 -1.001
CH2CHCH2CH2CH3 1-pentene 8.669 9.650 -0.980
C5H10O 2-Pentanone 8.968 9.930 -0.962
CH3COOH Acetic acid 4.193 5.149 -0.956
C6H12 Cyclohexane 10.044 11.000 -0.956
C3H8O3 1,2,3-Propanetriol 6.906 7.860 -0.954
C2H6O2 1,2-Ethanediol 4.756 5.710 -0.954
C5H10 Cyclopentane 8.218 9.170 -0.952
CH3CH2NH2 Ethylamine 4.927 5.870 -0.943
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.109 8.049 -0.941
N2O Nitrous oxide 2.058 2.998 -0.940
CF4 Carbon tetrafluoride 1.889 2.824 -0.936
C2H4 Ethylene 3.255 4.188 -0.933
C3H7NO dimethylformamide 6.893 7.809 -0.917
C3H5Cl 1-Propene, 3-chloro- 6.495 7.400 -0.905
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.975 7.880 -0.905
C4H2 Diacetylene 5.914 6.811 -0.897
CHOCH2CH2CH3 Butanal 7.286 8.180 -0.894
C3H7ONO Propyl nitrite 7.615 8.500 -0.885
C3H6 Cyclopropane 4.760 5.640 -0.880
C3H6 Cyclopropane 4.762 5.640 -0.878
CH2CHCH2CH2CH3 1-pentene 8.773 9.650 -0.877
CH3CONH2 Acetamide 4.802 5.670 -0.867
CH2CHCH2CH3 1-Butene 6.964 7.830 -0.866
CHONH2 formamide 3.215 4.080 -0.865
CHONH2 formamide 3.215 4.080 -0.864
C4H8O2 Ethyl acetate 7.766 8.620 -0.854
CH3COOCH3 methyl acetate 5.957 6.811 -0.854
CHF3 Methane, trifluoro- 1.952 2.801 -0.849
CH2CHCH3 Propene 5.155 5.990 -0.835
C5H12 Pentane 9.045 9.879 -0.834
CH3OCHO methyl formate 4.222 5.050 -0.829
CH3CH2CHO Propanal 5.525 6.350 -0.825
C2H4O Ethylene oxide 3.612 4.431 -0.818
C2H5SC2H5 Diethyl sulfide 9.741 10.549 -0.809
C6H5CN phenyl cyanide 11.175 11.981 -0.806
C8H18 Octane 14.434 15.239 -0.806
CH3CH2OH Ethanol 4.310 5.112 -0.802
C6H14 Hexane 10.831 11.630 -0.799
CH3CH2CH2CH3 Butane 7.223 8.020 -0.797
C3H7OC3H7 di-n-propyl ether 11.431 12.219 -0.788
C4H10O 1-Butanol 7.787 8.570 -0.783
CH3OCH3 Dimethyl ether 4.385 5.160 -0.775
CH2F2 Methane, difluoro- 1.989 2.761 -0.772
CH3COCH3 Acetone 5.504 6.270 -0.766
C3H6O3 1,3,5-Trioxane 6.258 7.020 -0.761
HCOOH Formic acid 2.564 3.319 -0.756
NH3 Ammonia 1.352 2.103 -0.751
C7H16 heptane 12.627 13.371 -0.743
CH3CH2CH2CH3 Butane 7.279 8.020 -0.741
HCN Hydrogen cyanide 1.858 2.593 -0.735
CH3CH(CH3)CH3 Isobutane 7.284 8.009 -0.725
C4H10O Ethoxy ethane 8.006 8.730 -0.723
H2O Water 0.810 1.501 -0.691
C3H7OC3H7 di-n-propyl ether 11.533 12.219 -0.687
CH3OH Methyl alcohol 2.531 3.210 -0.678
H2CO Formaldehyde 2.092 2.770 -0.678
O2 Oxygen diatomic 0.893 1.562 -0.669
CO2 Carbon dioxide 1.841 2.507 -0.666
CO2 Carbon dioxide 1.841 2.507 -0.666
C4H8O2 1,4-Dioxane 7.767 8.430 -0.664
CH3NH2 methyl amine 3.092 3.754 -0.662
CH3NH2 methyl amine 3.092 3.754 -0.661
PH3 Phosphine 3.577 4.237 -0.659
BF3 Borane, trifluoro- 1.761 2.420 -0.659
C6F6 hexafluorobenzene 8.933 9.580 -0.647
C3H7OH 1-Propanol 6.028 6.670 -0.642
CH3CN Acetonitrile 3.647 4.280 -0.632
CH3CHOHCH3 Isopropyl alcohol 6.077 6.670 -0.593
F2 Fluorine diatomic 0.585 1.160 -0.576
C2H6 Ethane 3.682 4.226 -0.544
SiH4 Silane 4.246 4.777 -0.532
CH3F Methyl fluoride 2.020 2.540 -0.520
CO Carbon monoxide 1.461 1.953 -0.492
C3H2N2 Malononitrile 5.298 5.790 -0.491
N2 Nitrogen diatomic 1.232 1.710 -0.478
CH3NHCH3 Dimethylamine 4.975 5.447 -0.472
C2H6 Ethane 3.763 4.226 -0.463
C24H12 Coronene 42.037 42.499 -0.462
HF Hydrogen fluoride 0.379 0.800 -0.421
CH4 Methane 2.038 2.448 -0.410
C3H8 Propane 5.523 5.921 -0.398
CH3CHO Acetaldehyde 3.885 4.278 -0.394
H2 Hydrogen diatomic 0.478 0.787 -0.309
C12H10 biphenyl 19.383 19.640 -0.258
N(CH3)3 Trimethylamine 6.842 7.076 -0.234
C5H8 Spiropentane 7.864 8.049 -0.185
H2+ Hydrogen cation 0.366 0.469 -0.103
C5H12 Butane, 2-methyl- 8.998 8.770 0.228
C10H8 Azulene 17.042 15.520 1.522