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 B1B95/6-31G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.008    
Li Lithium atom 18.454 24.330 -5.876
C16H10 Pyrene 24.886 29.720 -4.834
CH3CHClCH2CH3 Butane, 2-chloro- 7.791 12.499 -4.708
C14H10 Anthracene 22.660 26.700 -4.040
C6H5Br bromobenzene 10.764 14.700 -3.936
CH2ClCH2CH3 Propane, 1-chloro- 6.161 10.000 -3.839
C24H12 Coronene 38.709 42.499 -3.790
CH2ClCH2CH3 Propane, 1-chloro- 6.226 10.000 -3.774
TiCl4 Titanium tetrachloride 11.278 15.001 -3.723
PBr3 Phosphorus tribromide 10.891 14.380 -3.489
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.833 11.301 -3.468
C2F6 hexafluoroethane 3.509 6.819 -3.311
(CH3)3CC(CH3)3 tetramethylbutane 12.430 15.610 -3.180
PCl3 Phosphorus trichloride 7.497 10.634 -3.137
CHBr3 bromoform 8.814 11.840 -3.026
GeCl4 Germanium Tetrachloride 9.470 12.490 -3.020
C5H12O 1-Pentanol 8.579 11.581 -3.002
CSe2 Carbon diselenide 8.275 11.269 -2.994
SiCl4 Silane, tetrachloro- 8.299 11.269 -2.971
AsCl3 Arsenous trichloride 8.445 11.370 -2.925
C10H22 Decane 16.175 19.100 -2.925
C10H8 naphthalene 14.535 17.400 -2.865
CH2CHCHCH2 1,3-Butadiene 6.024 8.881 -2.856
CH2ClCHCl2 1,1,2-trichloroethane 7.420 10.260 -2.841
C9H20 Nonane 14.542 17.370 -2.829
BCl3 Borane, trichloro- 5.928 8.700 -2.772
CCl3CHO trichloroacetaldehyde 7.743 10.500 -2.757
CCl4 Carbon tetrachloride 7.310 10.002 -2.693
CH3CCl3 Ethane, 1,1,1-trichloro- 7.476 10.120 -2.644
C6H15N triethylamine 10.742 13.380 -2.638
CS2 Carbon disulfide 6.189 8.749 -2.560
C6H5OCH3 Anisole 10.541 13.100 -2.559
C6H5CHCH2 Styrene 11.862 14.409 -2.547
C5H11Cl Pentane, 1-chloro- 9.453 12.000 -2.547
C6H5CHO benzaldehyde 10.340 12.800 -2.461
CH2CHCHCH2 1,3-Butadiene 6.470 8.881 -2.410
CH3CHBrCH3 i-propyl bromide 7.219 9.600 -2.381
CH2Br2 dibromomethane 6.300 8.680 -2.380
HCCCl Chloroacetylene 3.697 6.070 -2.372
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.043 8.401 -2.358
CH2Cl2 Methylene chloride 4.306 6.659 -2.353
CHCl3 Chloroform 5.783 8.129 -2.346
CHClCCl2 Trichloroethylene 7.415 9.751 -2.336
C6H4Cl2 1,3-dichlorobenzene 11.421 13.729 -2.309
CFCl3 Trichloromonofluoromethane 5.945 8.249 -2.305
C2H3Br vinyl bromide 5.312 7.590 -2.278
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.755 8.030 -2.275
C8H18 Octane 12.973 15.239 -2.266
C5H12 Propane, 2,2-dimethyl- 7.987 10.240 -2.253
C6H5OH phenol 8.693 10.909 -2.217
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.947 8.150 -2.203
C6H5Cl chlorobenzene 9.667 11.861 -2.194
CH3CHCl2 Ethane, 1,1-dichloro- 5.996 8.161 -2.165
C6H12 hex-1-ene 9.492 11.650 -2.158
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.846 8.000 -2.154
C6H5NH2 aniline 9.436 11.581 -2.144
C6H5F Fluorobenzene 8.084 10.200 -2.116
Si2H6 disilane 7.305 9.410 -2.104
C5H5N Pyridine 7.410 9.493 -2.084
CH2CHCl Ethene, chloro- 4.332 6.410 -2.079
C7H16 heptane 11.298 13.371 -2.073
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.810 9.879 -2.069
C6H12 Cyclohexane 8.943 11.000 -2.057
C6H10 1-Hexyne 8.844 10.900 -2.057
BeH2 beryllium dihydride 2.290 4.340 -2.051
C6H5CH3 toluene 9.820 11.861 -2.041
C2H6O2S Dimethyl sulfone 6.362 8.401 -2.039
CCl2O Phosgene 4.754 6.790 -2.036
CH2CCl2 Ethene, 1,1-dichloro- 5.799 7.830 -2.031
C3H7OC3H7 di-n-propyl ether 10.199 12.219 -2.021
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.018 8.000 -1.982
CH3CH2Cl Ethyl chloride 4.612 6.590 -1.978
CH3SCH3 Dimethyl sulfide 5.574 7.550 -1.976
C5H12O Propane, 1-ethoxy- 8.707 10.680 -1.973
C6H4O2 parabenzoquinone 9.259 11.229 -1.971
C6H10O cyclohexanone 9.098 11.061 -1.963
C6H6 Benzene 8.004 9.959 -1.955
C4H5N Pyrrole 5.987 7.940 -1.953
C6H14 Hexane 9.689 11.630 -1.941
Cl2 Chlorine diatomic 2.670 4.610 -1.940
C6H12 Cyclohexane 9.068 11.000 -1.932
C3H7OC3H7 di-n-propyl ether 10.299 12.219 -1.921
C5H10 2-Pentene, (E)- 7.931 9.839 -1.908
C2H4S Thiirane 5.020 6.910 -1.889
C6H5NO2 Nitrobenzene 10.370 12.259 -1.889
CH3CH2SH ethanethiol 5.495 7.380 -1.885
CH2CHCH2CH2CH3 1-pentene 7.775 9.650 -1.875
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.630 6.499 -1.869
C2H8N2 Ethylenediamine 5.350 7.200 -1.850
CH3CH2SH ethanethiol 5.530 7.380 -1.849
CH3CH2CH2Br n-propyl bromide 7.230 9.070 -1.840
C5H10O 2-Pentanone 8.091 9.930 -1.839
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.663 6.499 -1.837
CH3CH(NH2)CH3 2-Propanamine 5.939 7.769 -1.830
CH3CH2CH2CN Butanenitrile 6.573 8.400 -1.827
CHCCH2CH3 1-Butyne 5.590 7.410 -1.820
C3H8O2 Methane, dimethoxy- 5.885 7.700 -1.815
CF2Cl2 difluorodichloromethane 4.556 6.370 -1.815
P Phosphorus atom 1.820 3.630 -1.810
C3H4N2 1H-Pyrazole 5.429 7.230 -1.801
CH2ClCH2OH 2-Chloroethanol 5.082 6.880 -1.798
C4H4O Furan 5.435 7.230 -1.795
C5H12 Pentane 8.089 9.879 -1.791
C5H11N Piperidine 8.533 10.320 -1.787
CH3SOCH3 Dimethyl sulfoxide 6.194 7.969 -1.775
C5H11N Piperidine 8.547 10.320 -1.773
NH2CH2CH2CH3 1-Propanamine 5.930 7.700 -1.770
C5H8O Cyclopentanone 7.497 9.250 -1.753
Br2 Bromine diatomic 4.678 6.431 -1.753
C5H10 Cyclopentane 7.424 9.170 -1.746
BrCN Cyanogen bromide 4.086 5.824 -1.738
CH3Br methyl bromide 3.908 5.610 -1.702
H2Se Hydrogen selenide 3.074 4.770 -1.696
CH3COCH2CH3 2-Butanone 6.507 8.190 -1.683
C4H4S Thiophene 7.331 9.010 -1.679
C3H4N2 1H-Imidazole 5.426 7.090 -1.664
C3H8O2 Methane, dimethoxy- 6.037 7.700 -1.662
CHOCHCHCH3 2-Butenal 6.855 8.500 -1.645
C4H6O2 2,3-Butanedione 6.564 8.201 -1.637
C4H10O 2-Butanol, (.+/-.)- 6.946 8.570 -1.623
C2H5SC2H5 Diethyl sulfide 8.930 10.549 -1.619
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.262 7.880 -1.619
CHOCH2CH2CH3 Butanal 6.562 8.180 -1.618
C4H10O Ethoxy ethane 7.127 8.730 -1.603
C3H8O3 1,2,3-Propanetriol 6.268 7.860 -1.592
CH3CCH propyne 3.961 5.550 -1.589
C4H10O 1-Butanol 6.990 8.570 -1.580
CH3CCCH3 2-Butyne 5.905 7.480 -1.575
C3H7NO dimethylformamide 6.235 7.809 -1.574
C4H4O2 2-Oxetanone, 4-methylene- 6.431 8.000 -1.569
CH3CH2COOH Propanoic Acid 5.391 6.960 -1.569
C4H2 Diacetylene 5.244 6.811 -1.567
CH3CH2CH2CH3 Butane 6.456 8.020 -1.564
CH2CHCH2CH3 1-Butene 6.272 7.830 -1.558
C6H5CN phenyl cyanide 10.425 11.981 -1.555
C4H8O2 Ethyl acetate 7.073 8.620 -1.547
C5H9N Propanenitrile, 2,2-dimethyl- 8.057 9.591 -1.534
CH3CH(CH3)CH3 Isobutane 6.477 8.009 -1.533
C3H7ONO Propyl nitrite 6.969 8.500 -1.531
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.521 8.049 -1.528
CH3CH2CH2CH3 Butane 6.508 8.020 -1.512
PF3 Phosphorus trifluoride 2.933 4.414 -1.482
H2S Hydrogen sulfide 2.153 3.631 -1.478
CF3Br Bromotrifluoromethane 4.174 5.650 -1.476
C4H8O2 1,4-Dioxane 6.958 8.430 -1.472
CH3CHCHCH3 2-Butene, (E)- 6.414 7.880 -1.466
CH3CH2NH2 Ethylamine 4.404 5.870 -1.466
CH3Cl Methyl chloride 2.954 4.416 -1.462
SiH4 Silane 3.331 4.777 -1.447
OCS Carbonyl sulfide 3.644 5.090 -1.446
C3H7ONO Propyl nitrite 7.060 8.500 -1.440
CF3Cl Methane, chlorotrifluoro- 3.213 4.650 -1.437
HBr hydrogen bromide 2.213 3.616 -1.403
C2H6O2 1,2-Ethanediol 4.312 5.710 -1.398
C4H5N (E)-2-Butenenitrile 6.811 8.201 -1.389
CH2CO Ketene 3.016 4.400 -1.383
CH3COOCH3 methyl acetate 5.445 6.811 -1.365
CH2CHCH3 Propene 4.631 5.990 -1.359
CH3CH2CHO Propanal 4.992 6.350 -1.358
Cl Chlorine atom 0.833 2.180 -1.347
C2H2 Acetylene 2.152 3.487 -1.335
SeF6 Selenium hexafluoride 4.002 5.320 -1.318
C3H6O3 1,3,5-Trioxane 5.724 7.020 -1.296
CH3CONH2 Acetamide 4.374 5.670 -1.296
C3H6 Cyclopropane 4.364 5.640 -1.276
CH3COOH Acetic acid 3.879 5.149 -1.270
CH3OCH3 Dimethyl ether 3.895 5.160 -1.265
HCl Hydrogen chloride 1.254 2.515 -1.261
CH3COCH3 Acetone 5.012 6.270 -1.258
C2H4 Ethylene 2.936 4.188 -1.252
N2H4 Hydrazine 2.210 3.460 -1.250
CH3CHOHCH3 Isopropyl alcohol 5.421 6.670 -1.249
CH3CH2OH Ethanol 3.879 5.112 -1.234
C3H7OH 1-Propanol 5.440 6.670 -1.230
PH3 Phosphine 3.020 4.237 -1.216
CH2CCH2 allene 4.492 5.690 -1.198
C2N2 Cyanogen 3.828 5.015 -1.187
CHONH2 formamide 2.904 4.080 -1.176
CHONH2 formamide 2.904 4.080 -1.176
CH3OCHO methyl formate 3.897 5.050 -1.153
O3 Ozone 1.929 3.079 -1.150
CH3NO2 Methane, nitro- 3.672 4.800 -1.128
B Boron atom 1.933 3.030 -1.097
C2H4O Ethylene oxide 3.351 4.431 -1.080
N(CH3)3 Trimethylamine 6.006 7.076 -1.070
Ar Argon atom 0.607 1.664 -1.057
SO2 Sulfur dioxide 2.829 3.882 -1.054
SF6 Sulfur Hexafluoride 3.447 4.490 -1.043
CH3NHCH3 Dimethylamine 4.413 5.447 -1.034
CH3CF3 Ethane, 1,1,1-trifluoro- 3.399 4.400 -1.001
C3H8 Propane 4.941 5.921 -0.981
CH3NH2 methyl amine 2.797 3.754 -0.957
NO2 Nitrogen dioxide 1.966 2.910 -0.944
HCOOH Formic acid 2.384 3.319 -0.936
C2H6 Ethane 3.317 4.226 -0.909
CH3OH Methyl alcohol 2.304 3.210 -0.906
NH3 Ammonia 1.210 2.103 -0.892
CH3CN Acetonitrile 3.390 4.280 -0.890
N2O Nitrous oxide 2.112 2.998 -0.885
GeF4 Germanium tetrafluoride 3.166 4.050 -0.884
NF3 Nitrogen trifluoride 1.937 2.810 -0.872
SiF4 Silicon tetrafluoride 2.463 3.319 -0.857
HCN Hydrogen cyanide 1.740 2.593 -0.853
H2CO Formaldehyde 1.924 2.770 -0.846
C5H8 Spiropentane 7.205 8.049 -0.844
CHF3 Methane, trifluoro- 1.959 2.801 -0.842
CF4 Carbon tetrafluoride 1.985 2.824 -0.840
C2H6 Ethane 3.388 4.226 -0.838
CH2F2 Methane, difluoro- 1.924 2.761 -0.837
C6F6 hexafluorobenzene 8.763 9.580 -0.817
C Carbon atom 0.959 1.760 -0.801
CH3CHO Acetaldehyde 3.498 4.278 -0.780
C3H2N2 Malononitrile 5.010 5.790 -0.780
C5H12 Butane, 2-methyl- 8.012 8.770 -0.757
BF3 Borane, trifluoro- 1.667 2.420 -0.753
H2O Water 0.755 1.501 -0.746
PF5 Phosphorus pentafluoride 2.905 3.650 -0.745
CO2 Carbon dioxide 1.835 2.507 -0.673
CH3F Methyl fluoride 1.884 2.540 -0.656
CH4 Methane 1.828 2.448 -0.620
FCN Cyanogen fluoride 1.945 2.550 -0.605
N Nitrogen atom 0.496 1.100 -0.604
O2 Oxygen diatomic 0.961 1.562 -0.601
NO Nitric oxide 1.120 1.698 -0.578
CO Carbon monoxide 1.405 1.953 -0.548
O2 Oxygen diatomic 1.027 1.562 -0.535
B3N3H6 borazine 7.480 8.000 -0.520
O Oxygen atom 0.350 0.802 -0.452
N2 Nitrogen diatomic 1.262 1.710 -0.448
Be Beryllium atom 5.157 5.600 -0.443
F2 Fluorine diatomic 0.776 1.160 -0.385
HF Hydrogen fluoride 0.416 0.800 -0.384
CO Carbon monoxide 1.579 1.953 -0.374
F Fluorine atom 0.248 0.557 -0.309
C10H8 Azulene 15.892 15.520 0.372
MgO magnesium oxide 7.264 1.750 5.514
CaO Calcium monoxide 12.506 2.841 9.665