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 BLYP/6-31G(2df,p)

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.730    
CH3CHClCH2CH3 Butane, 2-chloro- 8.628 12.499 -3.871
CH2ClCH2CH3 Propane, 1-chloro- 6.889 10.000 -3.111
CH2ClCH2CH3 Propane, 1-chloro- 6.979 10.000 -3.020
C16H10 Pyrene 27.065 29.720 -2.655
C6H5Br bromobenzene 12.054 14.700 -2.646
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.722 11.301 -2.578
C2F6 hexafluoroethane 4.299 6.819 -2.520
CH2CHCHCH2 1,3-Butadiene 6.614 8.881 -2.267
(CH3)3CC(CH3)3 tetramethylbutane 13.351 15.610 -2.259
C5H12O 1-Pentanol 9.323 11.581 -2.258
TiCl4 Titanium tetrachloride 12.938 15.001 -2.063
CS2 Carbon disulfide 6.859 8.749 -1.890
CSe2 Carbon diselenide 9.390 11.269 -1.879
CH2CHCHCH2 1,3-Butadiene 7.057 8.881 -1.823
HCCCl Chloroacetylene 4.330 6.070 -1.740
BeH2 beryllium dihydride 2.601 4.340 -1.739
C9H20 Nonane 15.649 17.370 -1.721
C6H15N triethylamine 11.683 13.380 -1.697
C5H12 Propane, 2,2-dimethyl- 8.547 10.240 -1.693
BCl3 Borane, trichloro- 7.013 8.700 -1.687
C10H22 Decane 17.416 19.100 -1.683
C10H8 naphthalene 15.739 17.400 -1.661
C6H5OCH3 Anisole 11.529 13.100 -1.570
PCl3 Phosphorus trichloride 9.068 10.634 -1.566
C5H11Cl Pentane, 1-chloro- 10.492 12.000 -1.508
C6H12 Cyclohexane 9.499 11.000 -1.501
C6H5CHO benzaldehyde 11.312 12.800 -1.488
CH3CHBrCH3 i-propyl bromide 8.152 9.600 -1.448
CH2ClCHCl2 1,1,2-trichloroethane 8.825 10.260 -1.436
CH2CHCl Ethene, chloro- 4.978 6.410 -1.433
C5H5N Pyridine 8.068 9.493 -1.425
AsCl3 Arsenous trichloride 9.946 11.370 -1.424
CH2Cl2 Methylene chloride 5.245 6.659 -1.415
C6H5CHCH2 Styrene 13.003 14.409 -1.407
C6H12 hex-1-ene 10.248 11.650 -1.402
C6H12 Cyclohexane 9.612 11.000 -1.388
C4H5N Pyrrole 6.560 7.940 -1.380
C6H5OH phenol 9.546 10.909 -1.364
CH3SCH3 Dimethyl sulfide 6.189 7.550 -1.361
C8H18 Octane 13.887 15.239 -1.352
CH3CH2Cl Ethyl chloride 5.241 6.590 -1.349
C2H4S Thiirane 5.562 6.910 -1.348
C2H6O2S Dimethyl sulfone 7.071 8.401 -1.330
CH3CH(NH2)CH3 2-Propanamine 6.445 7.769 -1.324
CHCCH2CH3 1-Butyne 6.112 7.410 -1.298
Si2H6 disilane 8.114 9.410 -1.296
C5H10 2-Pentene, (E)- 8.548 9.839 -1.291
C2H8N2 Ethylenediamine 5.912 7.200 -1.288
C6H10 1-Hexyne 9.613 10.900 -1.288
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.745 8.030 -1.285
CH3CCl3 Ethane, 1,1,1-trichloro- 8.836 10.120 -1.283
C6H5NH2 aniline 10.302 11.581 -1.279
CH3CH2CH2CN Butanenitrile 7.126 8.400 -1.274
CH2CHCH2CH2CH3 1-pentene 8.384 9.650 -1.265
CH3CH2SH ethanethiol 6.115 7.380 -1.265
C6H6 Benzene 8.697 9.959 -1.263
C4H4O Furan 5.969 7.230 -1.261
C3H4N2 1H-Pyrazole 5.971 7.230 -1.259
NH2CH2CH2CH3 1-Propanamine 6.441 7.700 -1.259
PBr3 Phosphorus tribromide 13.123 14.380 -1.257
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.630 9.879 -1.249
C5H10 Cyclopentane 7.921 9.170 -1.249
C7H16 heptane 12.135 13.371 -1.236
C6H14 Hexane 10.394 11.630 -1.235
CCl3CHO trichloroacetaldehyde 9.271 10.500 -1.230
CH3CH2SH ethanethiol 6.154 7.380 -1.226
SiCl4 Silane, tetrachloro- 10.048 11.269 -1.221
C5H12 Pentane 8.668 9.879 -1.212
C6H5CH3 toluene 10.651 11.861 -1.209
C5H12O Propane, 1-ethoxy- 9.485 10.680 -1.194
P Phosphorus atom 2.436 3.630 -1.194
C5H11N Piperidine 9.139 10.320 -1.181
CH3CCH propyne 4.374 5.550 -1.176
C5H10O 3-Pentanone 8.754 9.930 -1.176
CHBr3 bromoform 10.673 11.840 -1.167
C5H8O Cyclopentanone 8.090 9.250 -1.160
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.844 8.000 -1.156
CH2CHCH2CH2CH3 1-pentene 8.494 9.650 -1.156
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.245 8.401 -1.156
C6H4O2 parabenzoquinone 10.074 11.229 -1.155
CH3CHCl2 Ethane, 1,1-dichloro- 7.009 8.161 -1.151
C3H7OC3H7 di-n-propyl ether 11.075 12.219 -1.144
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.016 8.150 -1.134
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.748 7.880 -1.132
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.370 6.499 -1.129
C5H11N Piperidine 9.195 10.320 -1.125
Cl2 Chlorine diatomic 3.496 4.610 -1.114
CH3CH2CH2CH3 Butane 6.907 8.020 -1.112
C3H8O2 Methane, dimethoxy- 6.589 7.700 -1.111
C3H4N2 1H-Imidazole 5.981 7.090 -1.109
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.394 6.499 -1.105
CHFCl2 fluorodichloromethane 5.506 6.611 -1.105
CH3COCH2CH3 2-Butanone 7.088 8.190 -1.102
C6H5Cl chlorobenzene 10.768 11.861 -1.093
CH3SOCH3 Dimethyl sulfoxide 6.881 7.969 -1.089
CH3CH(CH3)CH3 Isobutane 6.925 8.009 -1.084
CH3CH2NH2 Ethylamine 4.790 5.870 -1.080
CH2CHCH2CH3 1-Butene 6.751 7.830 -1.079
CCl2O Phosgene 5.716 6.790 -1.074
CH3CH2CH2CH3 Butane 6.963 8.020 -1.057
GeCl4 Germanium Tetrachloride 11.437 12.490 -1.053
CH2CO Ketene 3.351 4.400 -1.048
C2H2 Acetylene 2.441 3.487 -1.046
CH2CCl2 Ethene, 1,1-dichloro- 6.786 7.830 -1.044
CCl4 Carbon tetrachloride 8.964 10.002 -1.039
CH2Br2 dibromomethane 7.646 8.680 -1.034
CHOCH2CH2CH3 Butanal 7.147 8.180 -1.033
CHCl3 Chloroform 7.099 8.129 -1.031
CH2ClCH2OH 2-Chloroethanol 5.857 6.880 -1.023
C3H7OC3H7 di-n-propyl ether 11.199 12.219 -1.020
H2S Hydrogen sulfide 2.620 3.631 -1.011
C4H10O 2-Butanol, (.+/-.)- 7.561 8.570 -1.009
BrCN Cyanogen bromide 4.828 5.824 -0.996
CH3CCCH3 2-Butyne 6.489 7.480 -0.992
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.062 8.049 -0.988
CHOCHCHCH3 2-Butenal 7.515 8.500 -0.985
H2Se Hydrogen selenide 3.791 4.770 -0.979
CH2CHCH3 Propene 5.014 5.990 -0.976
C2H4 Ethylene 3.212 4.188 -0.976
CH3CH2COOH Propanoic Acid 5.985 6.960 -0.975
C3H6 Cyclopropane 4.672 5.640 -0.968
CHClCCl2 Trichloroethylene 8.788 9.751 -0.963
C4H10O 1-Butanol 7.607 8.570 -0.962
PF3 Phosphorus trifluoride 3.455 4.414 -0.960
CH2CHCHO Acrolein 5.420 6.379 -0.959
C4H4S Thiophene 8.054 9.010 -0.956
CH3CHCHCH3 2-Butene, (E)- 6.925 7.880 -0.955
C3H7NO dimethylformamide 6.855 7.809 -0.954
OCS Carbonyl sulfide 4.138 5.090 -0.952
C4H6O2 2,3-Butanedione 7.249 8.201 -0.951
C4H10O Ethoxy ethane 7.784 8.730 -0.946
SiH4 Silane 3.834 4.777 -0.943
CH3Br methyl bromide 4.675 5.610 -0.935
C4H2 Diacetylene 5.877 6.811 -0.933
CFCl3 Trichloromonofluoromethane 7.320 8.249 -0.930
CH3Cl Methyl chloride 3.491 4.416 -0.925
O3 Ozone 2.175 3.079 -0.905
C4H4O2 2-Oxetanone, 4-methylene- 7.099 8.000 -0.902
CH3CH2CHO Propanal 5.453 6.350 -0.896
C5H9N Propanenitrile, 2,2-dimethyl- 8.701 9.591 -0.890
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.114 8.000 -0.886
N2H4 Hydrazine 2.583 3.460 -0.877
C2H6O2 1,2-Ethanediol 4.846 5.710 -0.864
CH3CH2CH2Br n-propyl bromide 8.208 9.070 -0.862
CH3CH2OH Ethanol 4.267 5.112 -0.845
CH3OCH3 Dimethyl ether 4.322 5.160 -0.838
CH3COCH3 Acetone 5.449 6.270 -0.820
CH3COOH Acetic acid 4.354 5.149 -0.796
C4H8O2 Ethyl acetate 7.828 8.620 -0.792
C3H8O3 1,2,3-Propanetriol 7.070 7.860 -0.789
C6H4Cl2 1,3-dichlorobenzene 12.947 13.729 -0.783
CH2CCH2 allene 4.908 5.690 -0.782
HCl Hydrogen chloride 1.734 2.515 -0.781
C2N2 Cyanogen 4.234 5.015 -0.780
CH2FCl fluorochloromethane 3.741 4.509 -0.768
C3H7OH 1-Propanol 5.912 6.670 -0.758
C2H4O Ethylene oxide 3.674 4.431 -0.756
C4H8O2 1,4-Dioxane 7.674 8.430 -0.756
CH3CHOHCH3 Isopropyl alcohol 5.915 6.670 -0.755
PH3 Phosphine 3.482 4.237 -0.754
C2H5SC2H5 Diethyl sulfide 9.796 10.549 -0.753
CH3CONH2 Acetamide 4.919 5.670 -0.751
C6H5NO2 Nitrobenzene 11.509 12.259 -0.751
C4H5N (E)-2-Butenenitrile 7.452 8.201 -0.748
CHONH2 formamide 3.346 4.080 -0.734
CHONH2 formamide 3.346 4.080 -0.734
CH3COOCH3 methyl acetate 6.077 6.811 -0.733
CF2Cl2 difluorodichloromethane 5.646 6.370 -0.724
CH3NO2 Methane, nitro- 4.080 4.800 -0.720
SO2 Sulfur dioxide 3.179 3.882 -0.703
NO2 Nitrogen dioxide 2.217 2.910 -0.693
C3H7ONO Propyl nitrite 7.838 8.500 -0.662
HBr hydrogen bromide 2.957 3.616 -0.659
CH3NH2 methyl amine 3.099 3.754 -0.654
CH3OCHO methyl formate 4.396 5.050 -0.654
C2H6 Ethane 3.574 4.226 -0.652
NH3 Ammonia 1.453 2.103 -0.650
CF3Cl Methane, chlorotrifluoro- 4.007 4.650 -0.643
C3H8 Propane 5.279 5.921 -0.642
HCN Hydrogen cyanide 1.959 2.593 -0.634
C6H5CN phenyl cyanide 11.351 11.981 -0.630
CH3NHCH3 Dimethylamine 4.829 5.447 -0.618
N2O Nitrous oxide 2.384 2.998 -0.614
CH3OH Methyl alcohol 2.598 3.210 -0.612
H2CO Formaldehyde 2.164 2.770 -0.605
C2H6 Ethane 3.624 4.226 -0.603
HCOOH Formic acid 2.748 3.319 -0.572
C3H7ONO Propyl nitrite 7.929 8.500 -0.571
C3H6O3 1,3,5-Trioxane 6.452 7.020 -0.567
Br2 Bromine diatomic 5.866 6.431 -0.565
CH3CN Acetonitrile 3.720 4.280 -0.559
H2O Water 0.968 1.501 -0.533
CF3Br Bromotrifluoromethane 5.119 5.650 -0.531
N(CH3)3 Trimethylamine 6.553 7.076 -0.523
C3H5Cl 1-Propene, 3-chloro- 6.879 7.400 -0.521
CHF2Cl difluorochloromethane 3.919 4.440 -0.520
SeF6 Selenium hexafluoride 4.807 5.320 -0.513
CH2F2 Methane, difluoro- 2.277 2.761 -0.484
CH3CF3 Ethane, 1,1,1-trifluoro- 3.925 4.400 -0.474
CH4 Methane 1.989 2.448 -0.459
CH3CHO Acetaldehyde 3.851 4.278 -0.427
HD Deuterium hydride 0.374 0.791 -0.417
H2 Hydrogen diatomic 0.374 0.787 -0.414
CHF3 Methane, trifluoro- 2.389 2.801 -0.411
D2 Deuterium diatomic 0.374 0.783 -0.409
NO Nitric oxide 1.294 1.698 -0.404
NF3 Nitrogen trifluoride 2.409 2.810 -0.400
CH3F Methyl fluoride 2.143 2.540 -0.397
CO2 Carbon dioxide 2.117 2.507 -0.390
CO Carbon monoxide 1.566 1.953 -0.387
C12H10 biphenyl 19.271 19.640 -0.369
O2 Oxygen diatomic 1.194 1.562 -0.368
CF4 Carbon tetrafluoride 2.482 2.824 -0.343
BF3 Borane, trifluoro- 2.079 2.420 -0.341
C5H8 Spiropentane 7.719 8.049 -0.330
FCN Cyanogen fluoride 2.243 2.550 -0.307
N2 Nitrogen diatomic 1.413 1.710 -0.297
SF6 Sulfur Hexafluoride 4.199 4.490 -0.291
C3H2N2 Malononitrile 5.522 5.790 -0.267
HF Hydrogen fluoride 0.579 0.800 -0.221
SiF4 Silicon tetrafluoride 3.101 3.319 -0.218
C5H12 Butane, 2-methyl- 8.582 8.770 -0.188
F2 Fluorine diatomic 0.978 1.160 -0.182
GeF4 Germanium tetrafluoride 3.886 4.050 -0.164
H2+ Hydrogen cation 0.318 0.469 -0.151
C24H12 Coronene 42.352 42.499 -0.147
PF5 Phosphorus pentafluoride 3.555 3.650 -0.095
CO Carbon monoxide 1.878 1.953 -0.075
B3N3H6 borazine 8.202 8.000 0.202
C6F6 hexafluorobenzene 9.940 9.580 0.360
C10H8 Azulene 17.053 15.520 1.533
MgO magnesium oxide 7.462 1.750 5.712
CaO Calcium monoxide 11.062 2.841 8.222