return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Electrostatics > Polarizability > Several molecules

Comparison of polarizabilities for MP2/6-31G*

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.553    
CaO Calcium monoxide -8.663 2.841 -11.504
C16H10 Pyrene 24.217 29.720 -5.503
CH3CHClCH2CH3 Butane, 2-chloro- 7.571 12.499 -4.928
C14H10 Anthracene 21.843 26.700 -4.857
C14H10 Phenanthrene 20.844 24.779 -3.935
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.616 11.301 -3.684
PBr3 Phosphorus tribromide 10.722 14.380 -3.657
(CH3)3CC(CH3)3 tetramethylbutane 12.086 15.610 -3.524
PCl3 Phosphorus trichloride 7.311 10.634 -3.323
CHBr3 bromoform 8.579 11.840 -3.261
C9H20 Nonane 14.122 17.370 -3.249
C5H12O 1-Pentanol 8.359 11.581 -3.221
SiCl4 Silane, tetrachloro- 8.049 11.269 -3.220
C10H8 naphthalene 14.197 17.400 -3.203
GeCl4 Germanium Tetrachloride 9.295 12.490 -3.195
CH2ClCHCl2 1,1,2-trichloroethane 7.126 10.260 -3.134
CCl3CHO trichloroacetaldehyde 7.439 10.500 -3.062
C6H5CHCH2 Styrene 11.406 14.409 -3.004
AsCl3 Arsenous trichloride 8.371 11.370 -2.999
CCl4 Carbon tetrachloride 7.016 10.002 -2.987
C6H15N triethylamine 10.451 13.380 -2.929
CH3CCl3 Ethane, 1,1,1-trichloro- 7.206 10.120 -2.913
BCl3 Borane, trichloro- 5.795 8.700 -2.905
CH2CHCHCH2 1,3-Butadiene 6.041 8.881 -2.839
C5H11Cl Pentane, 1-chloro- 9.183 12.000 -2.817
C6H5OCH3 Anisole 10.322 13.100 -2.777
C6H5CHO benzaldehyde 10.105 12.800 -2.695
C8H18 Octane 12.551 15.239 -2.688
CHClCCl2 Trichloroethylene 7.078 9.751 -2.673
C6H4Cl2 1,3-dichlorobenzene 11.148 13.729 -2.581
C12H10 biphenyl 17.084 19.640 -2.557
CHCl3 Chloroform 5.575 8.129 -2.555
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.884 8.401 -2.517
C6H12 hex-1-ene 9.144 11.650 -2.506
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.525 8.030 -2.505
CFCl3 Trichloromonofluoromethane 5.748 8.249 -2.502
CH2Cl2 Methylene chloride 4.189 6.659 -2.471
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.681 8.150 -2.469
TiCl4 Titanium tetrachloride 12.537 15.001 -2.464
C5H12 Propane, 2,2-dimethyl- 7.780 10.240 -2.459
CH3I methyl iodide 4.918 7.325 -2.406
HI Hydrogen iodide 3.054 5.453 -2.399
C7H16 heptane 10.986 13.371 -2.385
C6H10 1-Hexyne 8.520 10.900 -2.380
C6H5Cl chlorobenzene 9.485 11.861 -2.376
Si2H6 disilane 7.039 9.410 -2.370
C6H4O2 parabenzoquinone 8.866 11.229 -2.364
CH3CHCl2 Ethane, 1,1-dichloro- 5.813 8.161 -2.347
C6H5NH2 aniline 9.248 11.581 -2.333
C6H5OH phenol 8.581 10.909 -2.328
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.690 8.000 -2.310
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.584 9.879 -2.296
CH2CCl2 Ethene, 1,1-dichloro- 5.554 7.830 -2.276
C3H7OC3H7 di-n-propyl ether 9.952 12.219 -2.267
CHFCl2 fluorodichloromethane 4.352 6.611 -2.258
CS2 Carbon disulfide 6.506 8.749 -2.242
C6H5CH3 toluene 9.642 11.861 -2.219
C5H10 2-Pentene, (E)- 7.625 9.839 -2.215
C6H5F Fluorobenzene 7.987 10.200 -2.213
C6H14 Hexane 9.428 11.630 -2.202
C5H12O Propane, 1-ethoxy- 8.495 10.680 -2.185
C3H7OC3H7 di-n-propyl ether 10.040 12.219 -2.179
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.832 8.000 -2.168
CH2CHCH2CH2CH3 1-pentene 7.501 9.650 -2.149
C5H5N Pyridine 7.345 9.493 -2.148
C6H10O cyclohexanone 8.912 11.061 -2.148
CH3SCH3 Dimethyl sulfide 5.452 7.550 -2.098
CCl2O Phosgene 4.699 6.790 -2.091
CH3CH2Cl Ethyl chloride 4.504 6.590 -2.085
C2H6O2S Dimethyl sulfone 6.319 8.401 -2.081
CH2CHCH2CH2CH3 1-pentene 7.582 9.650 -2.068
C5H10O 3-Pentanone 7.863 9.930 -2.067
C6H6 Benzene 7.905 9.959 -2.055
C4H5N Pyrrole 5.888 7.940 -2.051
C5H10O 2-Pentanone 7.902 9.930 -2.027
C5H11N Piperidine 8.297 10.320 -2.022
C5H10O 2-Pentanone 7.916 9.930 -2.014
CH3CH2SH ethanethiol 5.372 7.380 -2.008
C5H12 Pentane 7.880 9.879 -1.999
CH3CH2SH ethanethiol 5.399 7.380 -1.980
CH3CH(NH2)CH3 2-Propanamine 5.793 7.769 -1.977
C4H10O Methyl propyl ether 6.884 8.860 -1.976
C5H11N Piperidine 8.346 10.320 -1.973
C2H8N2 Ethylenediamine 5.230 7.200 -1.971
Cl2 Chlorine diatomic 2.641 4.610 -1.969
C2H4S Thiirane 4.941 6.910 -1.969
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.532 6.499 -1.967
C3H8O2 Methane, dimethoxy- 5.737 7.700 -1.962
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.552 6.499 -1.948
C6H5NO2 Nitrobenzene 10.327 12.259 -1.933
CHOCHCHCH3 2-Butenal 6.575 8.500 -1.924
CF2Cl2 difluorodichloromethane 4.451 6.370 -1.920
NH2CH2CH2CH3 1-Propanamine 5.786 7.700 -1.914
CH2ClCH2OH 2-Chloroethanol 4.973 6.880 -1.907
C4H4N2O2 Uracil 8.183 10.090 -1.907
C4H4O Furan 5.328 7.230 -1.902
C4H2 Diacetylene 4.921 6.811 -1.890
C5H10 Cyclopentane 7.280 9.170 -1.890
C5H8O Cyclopentanone 7.381 9.250 -1.868
C2H5SC2H5 Diethyl sulfide 8.681 10.549 -1.868
CH3SOCH3 Dimethyl sulfoxide 6.110 7.969 -1.859
CH3CCCH3 2-Butyne 5.622 7.480 -1.858
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.027 7.880 -1.853
CH3COCH2CH3 2-Butanone 6.370 8.190 -1.820
CH3COCH2CH3 2-Butanone 6.370 8.190 -1.820
BrCN Cyanogen bromide 4.010 5.824 -1.813
CH2CHCH2CH3 1-Butene 6.020 7.830 -1.810
C3H5Cl 1-Propene, 3-chloro- 5.594 7.400 -1.806
C4H4S Thiophene 7.207 9.010 -1.803
C4H10O 2-Butanol, (.+/-.)- 6.777 8.570 -1.793
C3H8O2 Methane, dimethoxy- 5.917 7.700 -1.782
C4H6O2 2,3-Butanedione 6.420 8.201 -1.780
Br2 Bromine diatomic 4.659 6.431 -1.772
C4H10O Ethoxy ethane 6.960 8.730 -1.769
CHOCH2CH2CH3 Butanal 6.414 8.180 -1.766
CH3CCH propyne 3.796 5.550 -1.754
CH3Br methyl bromide 3.856 5.610 -1.754
C4H10O 1-Butanol 6.819 8.570 -1.751
C4H10O 1-Butanol 6.822 8.570 -1.748
C5H9N Propanenitrile, 2,2-dimethyl- 7.847 9.591 -1.744
CH3CHCHCH3 2-Butene, (E)- 6.139 7.880 -1.741
H2Se Hydrogen selenide 3.033 4.770 -1.737
C4H5N (E)-2-Butenenitrile 6.468 8.201 -1.732
C3H8O3 1,2,3-Propanetriol 6.141 7.860 -1.719
CH3CH2CH2CH3 Butane 6.304 8.020 -1.716
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.355 8.049 -1.694
CH3CH(CH3)CH3 Isobutane 6.316 8.009 -1.693
CH3CH2CH2CH3 Butane 6.349 8.020 -1.671
C4H4O2 2-Oxetanone, 4-methylene- 6.356 8.000 -1.644
C3H7NO dimethylformamide 6.167 7.809 -1.642
C4H8O2 Ethyl acetate 6.980 8.620 -1.640
CH2CHCHO Acrolein 4.741 6.379 -1.638
C3H7ONO Propyl nitrite 6.869 8.500 -1.631
NO2 Nitrogen dioxide 1.282 2.910 -1.629
CH3CH2COOH Propanoic Acid 5.336 6.960 -1.625
C4H8O2 1,4-Dioxane 6.827 8.430 -1.603
CH3CH2NH2 Ethylamine 4.281 5.870 -1.588
SiH4 Silane 3.193 4.777 -1.585
C4H8O Furan, tetrahydro- 6.296 7.880 -1.584
O3 Ozone 1.502 3.079 -1.577
C3H7ONO Propyl nitrite 6.955 8.500 -1.544
CH2CHCH3 Propene 4.453 5.990 -1.537
CF3Br Bromotrifluoromethane 4.117 5.650 -1.533
CH3Cl Methyl chloride 2.907 4.416 -1.509
H2S Hydrogen sulfide 2.123 3.631 -1.507
PF3 Phosphorus trifluoride 2.930 4.414 -1.485
CH2FCl fluorochloromethane 3.033 4.509 -1.476
CF3Cl Methane, chlorotrifluoro- 3.176 4.650 -1.474
CH3CH2CHO Propanal 4.894 6.350 -1.456
HBr hydrogen bromide 2.175 3.616 -1.441
C2H2 Acetylene 2.069 3.487 -1.418
CH3COOCH3 methyl acetate 5.396 6.811 -1.415
HCOOC2H5 Ethyl formate 5.477 6.880 -1.403
C2H5CN ethyl cyanide 4.839 6.240 -1.401
CH2CCH2 allene 4.307 5.690 -1.383
CH3COCH3 Acetone 4.893 6.270 -1.377
C3H7OH 1-Propanol 5.296 6.670 -1.374
CH3CHOHCH3 Isopropyl alcohol 5.296 6.670 -1.373
C3H6O3 1,3,5-Trioxane 5.651 7.020 -1.368
C2H4 Ethylene 2.828 4.188 -1.360
C3H6 Cyclopropane 4.293 5.640 -1.347
CH3OCH3 Dimethyl ether 3.816 5.160 -1.344
SeF6 Selenium hexafluoride 3.984 5.320 -1.335
CH2CO Ketene 3.075 4.400 -1.324
C2N2 Cyanogen 3.695 5.015 -1.319
CHF2Cl difluorochloromethane 3.126 4.440 -1.313
CH3CH2OH Ethanol 3.801 5.112 -1.312
CH3CONH2 Acetamide 4.359 5.670 -1.310
CH3COCH3 Acetone 4.964 6.270 -1.305
CH3COOH Acetic acid 3.863 5.149 -1.286
HCl Hydrogen chloride 1.233 2.515 -1.281
N2H4 Hydrazine 2.181 3.460 -1.279
PH3 Phosphine 2.975 4.237 -1.262
OCS Carbonyl sulfide 3.843 5.090 -1.247
N(CH3)3 Trimethylamine 5.850 7.076 -1.226
CH3OCHO methyl formate 3.894 5.050 -1.156
CHONH2 formamide 2.924 4.080 -1.156
CHONH2 formamide 2.928 4.080 -1.151
CH3NHCH3 Dimethylamine 4.309 5.447 -1.138
C2H4O Ethylene oxide 3.322 4.431 -1.109
GeF4 Germanium tetrafluoride 2.958 4.050 -1.092
C3H8 Propane 4.830 5.921 -1.092
CH3NO2 Methane, nitro- 3.708 4.800 -1.092
CH3CF3 Ethane, 1,1,1-trifluoro- 3.367 4.400 -1.033
CH3NH2 methyl amine 2.744 3.754 -1.009
SF6 Sulfur Hexafluoride 3.483 4.490 -1.007
C5H8 Spiropentane 7.065 8.049 -0.985
CH3CN Acetonitrile 3.305 4.280 -0.974
C2H6 Ethane 3.260 4.226 -0.966
C5H12 Butane, 2-methyl- 7.805 8.770 -0.964
CH3OH Methyl alcohol 2.267 3.210 -0.942
C3H2N2 Malononitrile 4.859 5.790 -0.931
HCOOH Formic acid 2.404 3.319 -0.915
NH3 Ammonia 1.189 2.103 -0.914
SO2 Sulfur dioxide 2.975 3.882 -0.908
C2H6 Ethane 3.324 4.226 -0.902
HCN Hydrogen cyanide 1.701 2.593 -0.892
SiF4 Silicon tetrafluoride 2.430 3.319 -0.889
H2CO Formaldehyde 1.896 2.770 -0.874
NF3 Nitrogen trifluoride 1.946 2.810 -0.864
CH2F2 Methane, difluoro- 1.906 2.761 -0.854
CHF3 Methane, trifluoro- 1.954 2.801 -0.847
CH3CHO Acetaldehyde 3.433 4.278 -0.845
NO Nitric oxide 0.865 1.698 -0.833
CF4 Carbon tetrafluoride 1.999 2.824 -0.826
O2 Oxygen diatomic 0.793 1.562 -0.769
N2O Nitrous oxide 2.232 2.998 -0.765
BF3 Borane, trifluoro- 1.663 2.420 -0.757
H2O Water 0.747 1.501 -0.754
PF5 Phosphorus pentafluoride 2.898 3.650 -0.752
O2 Oxygen diatomic 0.835 1.562 -0.727
CH3F Methyl fluoride 1.859 2.540 -0.681
CH4 Methane 1.801 2.448 -0.647
CO Carbon monoxide 1.316 1.953 -0.637
FCN Cyanogen fluoride 1.948 2.550 -0.602
CO2 Carbon dioxide 1.965 2.507 -0.542
CO Carbon monoxide 1.439 1.953 -0.514
N2 Nitrogen diatomic 1.253 1.710 -0.457
F2 Fluorine diatomic 0.738 1.160 -0.422
HF Hydrogen fluoride 0.413 0.800 -0.387
MgO magnesium oxide 1.551 1.750 -0.199
C10H8 Azulene 15.890 15.520 0.370