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 MP2=FULL/6-31+G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.898    
C2F6 hexafluoroethane 4.427 6.819 -2.393
PBr3 Phosphorus tribromide 12.087 14.380 -2.292
BeH2 beryllium dihydride 2.236 4.340 -2.105
(CH3)3CC(CH3)3 tetramethylbutane 13.556 15.610 -2.053
GeCl4 Germanium Tetrachloride 10.479 12.490 -2.011
C10H22 Decane 17.131 19.100 -1.969
AsCl3 Arsenous trichloride 9.417 11.370 -1.953
C9H20 Nonane 15.423 17.370 -1.947
HCCCl Chloroacetylene 4.294 6.070 -1.775
P Phosphorus atom 2.052 3.630 -1.578
C16H10 Pyrene 28.144 29.720 -1.576
CSe2 Carbon diselenide 9.705 11.269 -1.565
CCl3CHO trichloroacetaldehyde 8.947 10.500 -1.553
CH3CHBrCH3 i-propyl bromide 8.059 9.600 -1.541
C6H15N triethylamine 11.849 13.380 -1.531
Cl2 Chlorine diatomic 3.096 4.610 -1.514
CCl4 Carbon tetrachloride 8.502 10.002 -1.501
H2Se Hydrogen selenide 3.374 4.770 -1.396
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.641 8.000 -1.360
SiH4 Silane 3.430 4.777 -1.348
NO2 Nitrogen dioxide 1.570 2.910 -1.340
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.071 8.401 -1.329
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.209 6.499 -1.290
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.240 6.499 -1.259
CH3CH2CH2CN Butanenitrile 7.172 8.400 -1.228
CH3CH2SH ethanethiol 6.159 7.380 -1.221
C6H12 hex-1-ene 10.433 11.650 -1.217
C3H7OC3H7 di-n-propyl ether 11.016 12.219 -1.203
Cl Chlorine atom 1.020 2.180 -1.160
C5H10 Cyclopentane 8.014 9.170 -1.156
CH3CH2SH ethanethiol 6.246 7.380 -1.134
CHCCH2CH3 1-Butyne 6.277 7.410 -1.133
CH2ClCH2OH 2-Chloroethanol 5.755 6.880 -1.126
H2S Hydrogen sulfide 2.523 3.631 -1.107
NH2CH2CH2CH3 1-Propanamine 6.597 7.700 -1.102
O3 Ozone 1.989 3.079 -1.090
CH3CH2CH2Br n-propyl bromide 7.989 9.070 -1.081
HCl Hydrogen chloride 1.509 2.515 -1.005
C4H10O 1-Butanol 7.565 8.570 -1.005
CH3CH(CH3)CH3 Isobutane 7.016 8.009 -0.993
C5H8O Cyclopentanone 8.299 9.250 -0.951
Ar Argon atom 0.742 1.664 -0.922
PH3 Phosphine 3.315 4.237 -0.922
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.190 8.049 -0.860
CH3CH2COOH Propanoic Acid 6.152 6.960 -0.808
C4H2 Diacetylene 6.012 6.811 -0.798
C4H8O2 Ethyl acetate 7.871 8.620 -0.749
C2N2 Cyanogen 4.269 5.015 -0.746
C2H4 Ethylene 3.471 4.188 -0.717
N2H4 Hydrazine 2.792 3.460 -0.668
C3H8 Propane 5.283 5.921 -0.639
C2H6 Ethane 3.597 4.226 -0.630
H Hydrogen atom 0.038 0.667 -0.629
C3H7ONO Propyl nitrite 7.885 8.500 -0.615
C6H5F Fluorobenzene 9.605 10.200 -0.595
CH3NH2 methyl amine 3.178 3.754 -0.575
NO Nitric oxide 1.134 1.698 -0.564
C10H8 naphthalene 16.845 17.400 -0.554
NH3 Ammonia 1.549 2.103 -0.554
C Carbon atom 1.216 1.760 -0.544
HCN Hydrogen cyanide 2.063 2.593 -0.531
O2 Oxygen diatomic 1.036 1.562 -0.526
C6H4Cl2 1,3-dichlorobenzene 13.210 13.729 -0.519
CH4 Methane 1.936 2.448 -0.512
H2O Water 1.002 1.501 -0.499
O2 Oxygen diatomic 1.074 1.562 -0.487
CH3F Methyl fluoride 2.076 2.540 -0.464
C4H5N Pyrrole 7.488 7.940 -0.452
SeF6 Selenium hexafluoride 4.868 5.320 -0.452
N Nitrogen atom 0.672 1.100 -0.428
H2 Hydrogen diatomic 0.361 0.787 -0.427
CHONH2 formamide 3.664 4.080 -0.416
GeF4 Germanium tetrafluoride 3.637 4.050 -0.413
CHONH2 formamide 3.667 4.080 -0.413
C3H4N2 1H-Imidazole 6.686 7.090 -0.404
Li Lithium atom 23.937 24.330 -0.393
CH3NO2 Methane, nitro- 4.414 4.800 -0.386
O Oxygen atom 0.460 0.802 -0.342
N2O Nitrous oxide 2.682 2.998 -0.315
CH3CHO Acetaldehyde 3.973 4.278 -0.305
SF6 Sulfur Hexafluoride 4.229 4.490 -0.261
CO Carbon monoxide 1.703 1.953 -0.250
HF Hydrogen fluoride 0.557 0.800 -0.243
F Fluorine atom 0.330 0.557 -0.227
F2 Fluorine diatomic 0.952 1.160 -0.208
N2 Nitrogen diatomic 1.514 1.710 -0.196
CO Carbon monoxide 1.767 1.953 -0.186
H2+ Hydrogen cation 0.294 0.469 -0.175
CO2 Carbon dioxide 2.339 2.507 -0.168
He Helium atom 0.057 0.208 -0.152
Ne Neon atom 0.259 0.381 -0.122
Be Beryllium atom 5.990 5.600 0.390
Na Sodium atom 27.375 24.110 3.266
C10H8 Azulene 18.886 15.520 3.366