return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Electrostatics > Polarizability > Several molecules

Comparison of polarizabilities for SVWN/6-311G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.886    
CH3CHClCH2CH3 Butane, 2-chloro- 8.905 12.499 -3.595
C2F6 hexafluoroethane 3.568 6.819 -3.251
PBr3 Phosphorus tribromide 11.191 14.380 -3.189
C6H5Br bromobenzene 11.525 14.700 -3.175
CHBr3 bromoform 8.762 11.840 -3.078
CSe2 Carbon diselenide 8.657 11.269 -2.613
C16H10 Pyrene 27.163 29.720 -2.557
CS2 Carbon disulfide 6.273 8.749 -2.476
CH2Br2 dibromomethane 6.208 8.680 -2.472
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.844 11.301 -2.457
AsCl3 Arsenous trichloride 9.037 11.370 -2.333
CCl4 Carbon tetrachloride 7.862 10.002 -2.141
CH2ClCHCl2 1,1,2-trichloroethane 8.162 10.260 -2.098
CH2CHCHCH2 1,3-Butadiene 6.807 8.881 -2.074
CH2Cl2 Methylene chloride 4.612 6.659 -2.048
Cl2 Chlorine diatomic 2.587 4.610 -2.023
HCCCl Chloroacetylene 4.061 6.070 -2.008
CFCl3 Trichloromonofluoromethane 6.261 8.249 -1.989
CCl3CHO trichloroacetaldehyde 8.533 10.500 -1.967
P Phosphorus atom 1.691 3.630 -1.939
CHCl3 Chloroform 6.225 8.129 -1.904
CHFCl2 fluorodichloromethane 4.729 6.611 -1.881
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.537 8.401 -1.864
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.216 8.030 -1.814
CH3CCl3 Ethane, 1,1,1-trichloro- 8.321 10.120 -1.799
C5H12O 1-Pentanol 9.789 11.581 -1.792
CCl2O Phosgene 5.012 6.790 -1.778
CHClCCl2 Trichloroethylene 7.998 9.751 -1.753
CH3Br methyl bromide 3.882 5.610 -1.728
CF2Cl2 difluorodichloromethane 4.701 6.370 -1.669
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.481 8.150 -1.669
CH3CHBrCH3 i-propyl bromide 7.944 9.600 -1.656
CF3Br Bromotrifluoromethane 4.023 5.650 -1.628
CH2CHCl Ethene, chloro- 4.792 6.410 -1.618
CH2CHCHCH2 1,3-Butadiene 7.300 8.881 -1.580
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.449 8.000 -1.551
BeH2 beryllium dihydride 2.813 4.340 -1.528
CH2CCl2 Ethene, 1,1-dichloro- 6.332 7.830 -1.498
C10H8 naphthalene 15.909 17.400 -1.491
C10H8 naphthalene 15.910 17.400 -1.490
H2Se Hydrogen selenide 3.281 4.770 -1.489
CH3CHCl2 Ethane, 1,1-dichloro- 6.692 8.161 -1.468
C6H5CHO benzaldehyde 11.357 12.800 -1.443
CH3CH2Cl Ethyl chloride 5.167 6.590 -1.423
C6H5OCH3 Anisole 11.679 13.100 -1.421
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.080 6.499 -1.419
CF3Cl Methane, chlorotrifluoro- 3.252 4.650 -1.398
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.130 6.499 -1.369
CH3SCH3 Dimethyl sulfide 6.187 7.550 -1.363
C2H5Br Ethyl bromide 5.945 7.280 -1.336
C5H5N Pyridine 8.170 9.493 -1.323
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.679 8.000 -1.322
(CH3)3CC(CH3)3 tetramethylbutane 14.312 15.610 -1.298
C6H5OH phenol 9.631 10.909 -1.278
C2H6O2S Dimethyl sulfone 7.139 8.401 -1.262
CH3Cl Methyl chloride 3.166 4.416 -1.250
O3 Ozone 1.841 3.079 -1.238
CH3CH2CH2Br n-propyl bromide 7.832 9.070 -1.238
C6H4O2 parabenzoquinone 9.994 11.229 -1.235
CH2ClCH2OH 2-Chloroethanol 5.651 6.880 -1.230
C6H5CHCH2 Styrene 13.185 14.409 -1.225
C6H5Cl chlorobenzene 10.642 11.861 -1.219
C4H5N Pyrrole 6.723 7.940 -1.217
H2S Hydrogen sulfide 2.416 3.631 -1.214
C3H4N2 1H-Pyrazole 6.030 7.230 -1.200
C6H4Cl2 1,3-dichlorobenzene 12.536 13.729 -1.193
C4H4O Furan 6.042 7.230 -1.188
CH3CH2SH ethanethiol 6.217 7.380 -1.163
HCl Hydrogen chloride 1.359 2.515 -1.156
CHF2Cl difluorochloromethane 3.309 4.440 -1.130
C6H6 Benzene 8.862 9.959 -1.097
C6H5NH2 aniline 10.496 11.581 -1.084
CH3CH2CH2CN Butanenitrile 7.346 8.400 -1.054
CH3CCH propyne 4.501 5.550 -1.049
CHCCH2CH3 1-Butyne 6.366 7.410 -1.044
CH3CH2SH ethanethiol 6.340 7.380 -1.040
C3H4N2 1H-Imidazole 6.073 7.090 -1.017
C4H4S Thiophene 8.008 9.010 -1.002
C2H2 Acetylene 2.489 3.487 -0.998
C6H5NO2 Nitrobenzene 11.262 12.259 -0.998
C2H8N2 Ethylenediamine 6.216 7.200 -0.984
SO2 Sulfur dioxide 2.902 3.882 -0.980
NO2 Nitrogen dioxide 1.943 2.910 -0.967
SeF6 Selenium hexafluoride 4.372 5.320 -0.948
C6H5CH3 toluene 10.926 11.861 -0.934
C6H12 Cyclohexane 10.067 11.000 -0.933
N2H4 Hydrazine 2.530 3.460 -0.930
N2H4 Hydrazine 2.531 3.460 -0.930
C2N2 Cyanogen 4.090 5.015 -0.925
CH3SOCH3 Dimethyl sulfoxide 7.066 7.969 -0.903
CH3CH2COOH Propanoic Acid 6.063 6.960 -0.897
CH2CHCHO Acrolein 5.490 6.379 -0.890
C5H8O Cyclopentanone 8.374 9.250 -0.876
CH3NO2 Methane, nitro- 3.925 4.800 -0.875
C4H2 Diacetylene 5.942 6.811 -0.869
C6H10O cyclohexanone 10.200 11.061 -0.861
CF4 Carbon tetrafluoride 1.972 2.824 -0.853
NH2CH2CH2CH3 1-Propanamine 6.851 7.700 -0.849
N2O Nitrous oxide 2.152 2.998 -0.846
C2H4 Ethylene 3.346 4.188 -0.841
CH3CH(NH2)CH3 2-Propanamine 6.933 7.769 -0.836
C2H6O2 1,2-Ethanediol 4.875 5.710 -0.835
C6H12 hex-1-ene 10.822 11.650 -0.828
C6H15N triethylamine 12.567 13.380 -0.812
CH3COOH Acetic acid 4.339 5.149 -0.811
CH3COCH2CH3 2-Butanone 7.390 8.190 -0.800
C3H7NO dimethylformamide 7.020 7.809 -0.789
CH2CHCH2CH2CH3 1-pentene 8.863 9.650 -0.786
CHF3 Methane, trifluoro- 2.015 2.801 -0.786
C9H20 Nonane 16.601 17.370 -0.769
C6H12 Cyclohexane 10.234 11.000 -0.766
C3H8O3 1,2,3-Propanetriol 7.101 7.860 -0.758
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.300 8.049 -0.750
CH3CH2NH2 Ethylamine 5.121 5.870 -0.748
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.139 7.880 -0.742
CHONH2 formamide 3.342 4.080 -0.738
CHONH2 formamide 3.342 4.080 -0.737
C2H4O Ethylene oxide 3.694 4.431 -0.737
C3H6 Cyclopropane 4.905 5.640 -0.735
C3H6 Cyclopropane 4.907 5.640 -0.733
CH2F2 Methane, difluoro- 2.029 2.761 -0.732
C5H10O 2-Pentanone 9.198 9.930 -0.731
CH3OCHO methyl formate 4.324 5.050 -0.726
CHOCH2CH2CH3 Butanal 7.461 8.180 -0.718
CH2CHCH3 Propene 5.281 5.990 -0.709
CH2CHCH2CH3 1-Butene 7.134 7.830 -0.696
CH3COOCH3 methyl acetate 6.115 6.811 -0.696
CH3OCH3 Dimethyl ether 4.474 5.160 -0.686
CH3CONH2 Acetamide 4.985 5.670 -0.684
CH3CH2OH Ethanol 4.430 5.112 -0.682
CH3CH2CHO Propanal 5.673 6.350 -0.677
HCN Hydrogen cyanide 1.918 2.593 -0.676
CH2CHCH2CH2CH3 1-pentene 8.975 9.650 -0.675
C3H7ONO Propyl nitrite 7.832 8.500 -0.668
C3H5Cl 1-Propene, 3-chloro- 6.733 7.400 -0.667
C4H8O2 Ethyl acetate 7.961 8.620 -0.659
HCOOH Formic acid 2.660 3.319 -0.659
NH3 Ammonia 1.445 2.103 -0.657
C10H22 Decane 18.454 19.100 -0.646
H2CO Formaldehyde 2.134 2.770 -0.635
BF3 Borane, trifluoro- 1.789 2.420 -0.631
C3H6O3 1,3,5-Trioxane 6.392 7.020 -0.628
C6H5CN phenyl cyanide 11.355 11.981 -0.625
O2 Oxygen diatomic 0.951 1.562 -0.611
CH3OH Methyl alcohol 2.599 3.210 -0.611
H2O Water 0.894 1.501 -0.608
CH3CH2CH2CH3 Butane 7.413 8.020 -0.607
C5H12 Pentane 9.274 9.879 -0.606
CO2 Carbon dioxide 1.903 2.507 -0.604
CO2 Carbon dioxide 1.903 2.507 -0.604
CH3COCH3 Acetone 5.681 6.270 -0.589
C4H10O 1-Butanol 7.982 8.570 -0.588
SiH4 Silane 4.197 4.777 -0.580
CH3NH2 methyl amine 3.196 3.754 -0.558
CH3NH2 methyl amine 3.196 3.754 -0.558
CH3CH2CH2CH3 Butane 7.477 8.020 -0.543
C6H14 Hexane 11.091 11.630 -0.539
F2 Fluorine diatomic 0.626 1.160 -0.535
CH3CN Acetonitrile 3.746 4.280 -0.533
C4H10O Ethoxy ethane 8.201 8.730 -0.529
C4H8O2 1,4-Dioxane 7.902 8.430 -0.528
PH3 Phosphine 3.712 4.237 -0.525
C3H7OC3H7 di-n-propyl ether 11.695 12.219 -0.524
CH3CH(CH3)CH3 Isobutane 7.504 8.009 -0.506
CH3F Methyl fluoride 2.054 2.540 -0.486
C8H18 Octane 14.756 15.239 -0.483
C3H7OH 1-Propanol 6.190 6.670 -0.480
C7H16 heptane 12.919 13.371 -0.452
C2H5SC2H5 Diethyl sulfide 10.097 10.549 -0.452
C6F6 hexafluorobenzene 9.131 9.580 -0.449
C2H6 Ethane 3.792 4.226 -0.434
C3H7OC3H7 di-n-propyl ether 11.799 12.219 -0.420
N2 Nitrogen diatomic 1.299 1.710 -0.411
CO Carbon monoxide 1.543 1.953 -0.410
CH3CHOHCH3 Isopropyl alcohol 6.274 6.670 -0.396
HF Hydrogen fluoride 0.416 0.800 -0.385
C3H2N2 Malononitrile 5.425 5.790 -0.365
C2H6 Ethane 3.876 4.226 -0.350
CH4 Methane 2.102 2.448 -0.346
CH3NHCH3 Dimethylamine 5.108 5.447 -0.339
H2 Hydrogen diatomic 0.480 0.787 -0.308
CH3CHO Acetaldehyde 4.006 4.278 -0.272
C24H12 Coronene 42.239 42.499 -0.261
C3H8 Propane 5.685 5.921 -0.236
C12H10 biphenyl 19.520 19.640 -0.120
H2+ Hydrogen cation 0.359 0.469 -0.110
N(CH3)3 Trimethylamine 7.039 7.076 -0.037
C5H8 Spiropentane 8.066 8.049 0.016
C5H12 Butane, 2-methyl- 9.240 8.770 0.470
C10H8 Azulene 17.250 15.520 1.730