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/cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.424    
CH3CHClCH2CH3 Butane, 2-chloro- 9.479 12.499 -3.020
C2F6 hexafluoroethane 4.189 6.819 -2.630
C6H5Br bromobenzene 12.464 14.700 -2.236
CSe2 Carbon diselenide 9.251 11.269 -2.018
PBr3 Phosphorus tribromide 12.437 14.380 -1.943
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.496 11.301 -1.804
CHBr3 bromoform 10.071 11.840 -1.769
CS2 Carbon disulfide 6.981 8.749 -1.767
CH2CHCHCH2 1,3-Butadiene 7.272 8.881 -1.609
AsCl3 Arsenous trichloride 9.773 11.370 -1.597
CH2Br2 dibromomethane 7.233 8.680 -1.447
BeH2 beryllium dihydride 2.958 4.340 -1.383
C16H10 Pyrene 28.372 29.720 -1.348
CH2Cl2 Methylene chloride 5.337 6.659 -1.322
HCCCl Chloroacetylene 4.768 6.070 -1.302
Cl2 Chlorine diatomic 3.360 4.610 -1.250
CH2ClCHCl2 1,1,2-trichloroethane 9.026 10.260 -1.235
C5H12O 1-Pentanol 10.368 11.581 -1.212
CCl3CHO trichloroacetaldehyde 9.345 10.500 -1.155
CCl4 Carbon tetrachloride 8.856 10.002 -1.147
CHFCl2 fluorodichloromethane 5.465 6.611 -1.145
CH2CHCHCH2 1,3-Butadiene 7.776 8.881 -1.104
CCl2O Phosgene 5.687 6.790 -1.103
H2Se Hydrogen selenide 3.677 4.770 -1.093
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.310 8.401 -1.091
CFCl3 Trichloromonofluoromethane 7.160 8.249 -1.089
CH2CHCl Ethene, chloro- 5.348 6.410 -1.062
CH3Br methyl bromide 4.556 5.610 -1.054
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.981 8.030 -1.049
CHCl3 Chloroform 7.093 8.129 -1.037
CH3CCl3 Ethane, 1,1,1-trichloro- 9.086 10.120 -1.033
O3 Ozone 2.078 3.079 -1.002
P Phosphorus atom 2.638 3.630 -0.992
CH3CHBrCH3 i-propyl bromide 8.616 9.600 -0.984
CH3CH2Cl Ethyl chloride 5.686 6.590 -0.904
CF3Br Bromotrifluoromethane 4.767 5.650 -0.884
CF2Cl2 difluorodichloromethane 5.490 6.370 -0.881
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.274 8.150 -0.876
C14H10 Anthracene 25.826 26.700 -0.874
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.628 6.499 -0.871
C2H6O2S Dimethyl sulfone 7.576 8.401 -0.824
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.678 6.499 -0.821
CHClCCl2 Trichloroethylene 8.935 9.751 -0.816
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.188 8.000 -0.813
CH3CHCl2 Ethane, 1,1-dichloro- 7.358 8.161 -0.803
CH3SCH3 Dimethyl sulfide 6.750 7.550 -0.800
H2S Hydrogen sulfide 2.842 3.631 -0.788
CF3Cl Methane, chlorotrifluoro- 3.879 4.650 -0.771
C5H5N Pyridine 8.736 9.493 -0.757
CH2CCl2 Ethene, 1,1-dichloro- 7.077 7.830 -0.753
C6H5CHO benzaldehyde 12.063 12.800 -0.737
(CH3)3CC(CH3)3 tetramethylbutane 14.889 15.610 -0.720
HCl Hydrogen chloride 1.795 2.515 -0.720
CH3Cl Methyl chloride 3.700 4.416 -0.716
C3H4N2 1H-Pyrazole 6.523 7.230 -0.707
NO2 Nitrogen dioxide 2.206 2.910 -0.704
SeF6 Selenium hexafluoride 4.616 5.320 -0.704
C4H4O Furan 6.545 7.230 -0.685
C6H5OCH3 Anisole 12.415 13.100 -0.685
C4H5N Pyrrole 7.259 7.940 -0.681
CH3CH2SH ethanethiol 6.700 7.380 -0.680
C10H8 naphthalene 16.737 17.400 -0.663
SO2 Sulfur dioxide 3.220 3.882 -0.663
C10H8 naphthalene 16.738 17.400 -0.662
C2H5Br Ethyl bromide 6.620 7.280 -0.660
CH2ClCH2OH 2-Chloroethanol 6.240 6.880 -0.640
C6H5OH phenol 10.272 10.909 -0.637
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.394 8.000 -0.606
CH3CH2SH ethanethiol 6.778 7.380 -0.601
N2H4 Hydrazine 2.862 3.460 -0.598
N2H4 Hydrazine 2.863 3.460 -0.597
N2O Nitrous oxide 2.411 2.998 -0.587
C6H4O2 parabenzoquinone 10.644 11.229 -0.586
C2H2 Acetylene 2.906 3.487 -0.580
CH3CH2CH2CN Butanenitrile 7.832 8.400 -0.568
CH3CCH propyne 4.989 5.550 -0.561
CHF2Cl difluorochloromethane 3.882 4.440 -0.558
C2H4 Ethylene 3.651 4.188 -0.536
C2H8N2 Ethylenediamine 6.664 7.200 -0.536
C6H6 Benzene 9.425 9.959 -0.535
C2N2 Cyanogen 4.494 5.015 -0.520
CH3NO2 Methane, nitro- 4.283 4.800 -0.516
C3H4N2 1H-Imidazole 6.580 7.090 -0.510
CHCCH2CH3 1-Butyne 6.905 7.410 -0.505
CH3CH2CH2Br n-propyl bromide 8.573 9.070 -0.497
C6H5CHCH2 Styrene 13.919 14.409 -0.490
C6H12 Cyclohexane 10.521 11.000 -0.479
CH2CHCHO Acrolein 5.916 6.379 -0.463
CH3SOCH3 Dimethyl sulfoxide 7.520 7.969 -0.449
O2 Oxygen diatomic 1.113 1.562 -0.449
CF4 Carbon tetrafluoride 2.380 2.824 -0.444
C2H4O Ethylene oxide 3.988 4.431 -0.443
C5H8O Cyclopentanone 8.821 9.250 -0.429
CHF3 Methane, trifluoro- 2.372 2.801 -0.429
C4H4S Thiophene 8.583 9.010 -0.426
CH2F2 Methane, difluoro- 2.335 2.761 -0.426
C3H6 Cyclopropane 5.216 5.640 -0.424
C3H6 Cyclopropane 5.216 5.640 -0.424
CH3CH2COOH Propanoic Acid 6.540 6.960 -0.420
NH3 Ammonia 1.683 2.103 -0.419
CH3CH(NH2)CH3 2-Propanamine 7.353 7.769 -0.417
H2O Water 1.085 1.501 -0.416
CH3COOH Acetic acid 4.733 5.149 -0.416
C6H5Cl chlorobenzene 11.445 11.861 -0.415
C6H5NH2 aniline 11.169 11.581 -0.412
C2H6O2 1,2-Ethanediol 5.299 5.710 -0.411
NH2CH2CH2CH3 1-Propanamine 7.290 7.700 -0.410
HCN Hydrogen cyanide 2.184 2.593 -0.409
CHONH2 formamide 3.690 4.080 -0.389
CHONH2 formamide 3.691 4.080 -0.389
CH3CH2NH2 Ethylamine 5.482 5.870 -0.387
F2 Fluorine diatomic 0.775 1.160 -0.385
H2CO Formaldehyde 2.386 2.770 -0.383
C6H10O cyclohexanone 10.678 11.061 -0.383
C5H10 Cyclopentane 8.821 9.170 -0.349
HCOOH Formic acid 2.974 3.319 -0.345
C6H12 Cyclohexane 10.667 11.000 -0.333
CH2CHCH3 Propene 5.661 5.990 -0.328
CH3CH2OH Ethanol 4.785 5.112 -0.327
CO2 Carbon dioxide 2.183 2.507 -0.324
CO2 Carbon dioxide 2.183 2.507 -0.324
CH3COCH2CH3 2-Butanone 7.866 8.190 -0.324
CH3OH Methyl alcohol 2.895 3.210 -0.315
CH3OCHO methyl formate 4.752 5.050 -0.298
BF3 Borane, trifluoro- 2.122 2.420 -0.298
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.757 8.049 -0.292
C6H5CH3 toluene 11.573 11.861 -0.288
CH3OCH3 Dimethyl ether 4.877 5.160 -0.283
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.601 7.880 -0.279
CH2CHCH2CH2CH3 1-pentene 9.377 9.650 -0.273
CH3CH2CHO Propanal 6.080 6.350 -0.270
C3H7NO dimethylformamide 7.551 7.809 -0.258
C5H10O 3-Pentanone 9.672 9.930 -0.257
C6H5NO2 Nitrobenzene 12.006 12.259 -0.254
CH3CONH2 Acetamide 5.418 5.670 -0.252
N2 Nitrogen diatomic 1.458 1.710 -0.252
HF Hydrogen fluoride 0.552 0.800 -0.248
CH2CHCH2CH3 1-Butene 7.584 7.830 -0.246
CH3NH2 methyl amine 3.514 3.754 -0.240
CH3NH2 methyl amine 3.514 3.754 -0.239
CHOCH2CH2CH3 Butanal 7.942 8.180 -0.237
C6H12 hex-1-ene 11.424 11.650 -0.226
CO Carbon monoxide 1.728 1.953 -0.225
CH3F Methyl fluoride 2.318 2.540 -0.222
C3H8O3 1,2,3-Propanetriol 7.645 7.860 -0.214
CH3COOCH3 methyl acetate 6.610 6.811 -0.200
CH3COCH3 Acetone 6.071 6.270 -0.199
CH3CH2CH2CH3 Butane 7.832 8.020 -0.188
CH3CN Acetonitrile 4.093 4.280 -0.187
C5H10O 2-Pentanone 9.747 9.930 -0.183
C6H15N triethylamine 13.212 13.380 -0.168
C3H7ONO Propyl nitrite 8.332 8.500 -0.167
C6H4Cl2 1,3-dichlorobenzene 13.565 13.729 -0.164
PH3 Phosphine 4.086 4.237 -0.151
CH2CHCH2CH2CH3 1-pentene 9.500 9.650 -0.150
H2 Hydrogen diatomic 0.638 0.787 -0.149
C4H2 Diacetylene 6.688 6.811 -0.123
CH3CH2CH2CH3 Butane 7.908 8.020 -0.111
C3H6O3 1,3,5-Trioxane 6.917 7.020 -0.103
CH4 Methane 2.345 2.448 -0.103
C2H6 Ethane 4.125 4.226 -0.101
C5H12 Pentane 9.779 9.879 -0.100
CH3CH(CH3)CH3 Isobutane 7.912 8.009 -0.097
C4H8O2 Ethyl acetate 8.529 8.620 -0.091
C4H10O 1-Butanol 8.484 8.570 -0.085
SiH4 Silane 4.701 4.777 -0.076
C3H5Cl 1-Propene, 3-chloro- 7.327 7.400 -0.073
C4H8O2 1,4-Dioxane 8.377 8.430 -0.054
C3H7OH 1-Propanol 6.619 6.670 -0.051
C2H6 Ethane 4.178 4.226 -0.048
H2+ Hydrogen cation 0.437 0.469 -0.032
CH3CHOHCH3 Isopropyl alcohol 6.665 6.670 -0.005
C4H10O Ethoxy ethane 8.739 8.730 0.009
CH3CHO Acetaldehyde 4.320 4.278 0.042
C6H14 Hexane 11.673 11.630 0.044
C9H20 Nonane 17.421 17.370 0.051
C6H5CN phenyl cyanide 12.049 11.981 0.068
CH3NHCH3 Dimethylamine 5.524 5.447 0.077
C3H2N2 Malononitrile 5.895 5.790 0.105
C3H8 Propane 6.046 5.921 0.124
C3H7OC3H7 di-n-propyl ether 12.365 12.219 0.146
C7H16 heptane 13.579 13.371 0.208
C2H5SC2H5 Diethyl sulfide 10.758 10.549 0.209
C8H18 Octane 15.496 15.239 0.257
C10H22 Decane 19.356 19.100 0.257
C3H7OC3H7 di-n-propyl ether 12.483 12.219 0.264
C6F6 hexafluorobenzene 9.944 9.580 0.364
C5H8 Spiropentane 8.472 8.049 0.423
N(CH3)3 Trimethylamine 7.537 7.076 0.461
C12H10 biphenyl 20.540 19.640 0.899
C5H12 Butane, 2-methyl- 9.715 8.770 0.945
C24H12 Coronene 43.908 42.499 1.409
C10H8 Azulene 18.113 15.520 2.593