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=FULL/6-31G(2df,p)

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.116    
(CH3)3CC(CH3)3 tetramethylbutane 12.390 15.610 -3.220
C9H20 Nonane 14.466 17.370 -2.904
NO2 Nitrogen dioxide 0.452 2.910 -2.459
PBr3 Phosphorus tribromide 12.059 14.380 -2.320
PCl3 Phosphorus trichloride 8.391 10.634 -2.243
C6H12 hex-1-ene 9.447 11.650 -2.203
AsCl3 Arsenous trichloride 9.223 11.370 -2.147
CHBr3 bromoform 9.818 11.840 -2.022
CH3CH(NH2)CH3 2-Propanamine 5.984 7.769 -1.785
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.283 8.030 -1.748
CH2Cl2 Methylene chloride 4.918 6.659 -1.741
CH3SCH3 Dimethyl sulfide 5.825 7.550 -1.725
NH2CH2CH2CH3 1-Propanamine 5.977 7.700 -1.722
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.696 8.401 -1.704
CSe2 Carbon diselenide 9.582 11.269 -1.688
CH3CH2Cl Ethyl chloride 4.922 6.590 -1.668
C5H8O Cyclopentanone 7.590 9.250 -1.659
CH3CHCl2 Ethane, 1,1-dichloro- 6.510 8.161 -1.651
CH3CH2SH ethanethiol 5.759 7.380 -1.620
C2H4S Thiirane 5.290 6.910 -1.620
C6H4Cl2 1,3-dichlorobenzene 12.110 13.729 -1.619
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.261 7.880 -1.619
CH3CH2SH ethanethiol 5.777 7.380 -1.602
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.402 8.000 -1.599
CH3SOCH3 Dimethyl sulfoxide 6.373 7.969 -1.596
CHCl3 Chloroform 6.572 8.129 -1.558
CH3CH(CH3)CH3 Isobutane 6.471 8.009 -1.539
CH2CCl2 Ethene, 1,1-dichloro- 6.307 7.830 -1.523
C4H10O 1-Butanol 7.060 8.570 -1.510
CHFCl2 fluorodichloromethane 5.115 6.611 -1.495
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.016 6.499 -1.484
CH3CCH propyne 4.079 5.550 -1.471
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.034 6.499 -1.465
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.594 8.049 -1.455
CH3CH2NH2 Ethylamine 4.445 5.870 -1.425
CCl2O Phosgene 5.367 6.790 -1.423
C4H2 Diacetylene 5.393 6.811 -1.418
CH2ClCH2OH 2-Chloroethanol 5.465 6.880 -1.415
C4H8O2 Ethyl acetate 7.257 8.620 -1.363
CH2CHCHO Acrolein 5.020 6.379 -1.359
O3 Ozone 1.745 3.079 -1.334
CH2CHCH3 Propene 4.667 5.990 -1.323
CH3CH2CHO Propanal 5.086 6.350 -1.263
Cl2 Chlorine diatomic 3.370 4.610 -1.240
SiH4 Silane 3.571 4.777 -1.207
CH3CHOHCH3 Isopropyl alcohol 5.494 6.670 -1.176
C3H7OH 1-Propanol 5.502 6.670 -1.168
PF3 Phosphorus trifluoride 3.249 4.414 -1.165
C2H4 Ethylene 3.031 4.188 -1.157
CH3OCH3 Dimethyl ether 4.004 5.160 -1.156
CH3Br methyl bromide 4.455 5.610 -1.155
CH3CH2OH Ethanol 3.979 5.112 -1.133
CF2Cl2 difluorodichloromethane 5.238 6.370 -1.133
CH2CO Ketene 3.295 4.400 -1.105
H2Se Hydrogen selenide 3.669 4.770 -1.101
H2S Hydrogen sulfide 2.539 3.631 -1.091
CH3Cl Methyl chloride 3.333 4.416 -1.082
SeF6 Selenium hexafluoride 4.243 5.320 -1.077
N2H4 Hydrazine 2.386 3.460 -1.074
CH3CONH2 Acetamide 4.603 5.670 -1.066
CH3COOH Acetic acid 4.087 5.149 -1.062
C2N2 Cyanogen 3.960 5.015 -1.054
N(CH3)3 Trimethylamine 6.047 7.076 -1.028
CH2FCl fluorochloromethane 3.515 4.509 -0.994
CH3NHCH3 Dimethylamine 4.477 5.447 -0.970
C3H8 Propane 4.956 5.921 -0.965
C2H4O Ethylene oxide 3.469 4.431 -0.962
CHONH2 formamide 3.149 4.080 -0.931
CHONH2 formamide 3.149 4.080 -0.931
CH3OCHO methyl formate 4.120 5.050 -0.930
OCS Carbonyl sulfide 4.200 5.090 -0.890
PH3 Phosphine 3.348 4.237 -0.888
CH3NO2 Methane, nitro- 3.912 4.800 -0.888
CH3NH2 methyl amine 2.897 3.754 -0.857
HCl Hydrogen chloride 1.687 2.515 -0.828
CH3OH Methyl alcohol 2.433 3.210 -0.777
CH3CN Acetonitrile 3.508 4.280 -0.771
NH3 Ammonia 1.354 2.103 -0.749
SO2 Sulfur dioxide 3.136 3.882 -0.746
HBr hydrogen bromide 2.873 3.616 -0.743
H2CO Formaldehyde 2.047 2.770 -0.722
HCOOH Formic acid 2.604 3.319 -0.716
HCN Hydrogen cyanide 1.888 2.593 -0.706
CH3CHO Acetaldehyde 3.602 4.278 -0.676
CH2F2 Methane, difluoro- 2.136 2.761 -0.625
NF3 Nitrogen trifluoride 2.189 2.810 -0.621
H2O Water 0.912 1.501 -0.589
N2O Nitrous oxide 2.417 2.998 -0.581
CHF3 Methane, trifluoro- 2.239 2.801 -0.561
NO Nitric oxide 1.144 1.698 -0.555
CH4 Methane 1.898 2.448 -0.550
O2 Oxygen diatomic 1.023 1.562 -0.539
CH3F Methyl fluoride 2.024 2.540 -0.516
CO Carbon monoxide 1.444 1.953 -0.509
H2 Hydrogen diatomic 0.361 0.787 -0.427
FCN Cyanogen fluoride 2.157 2.550 -0.393
CO Carbon monoxide 1.563 1.953 -0.390
CO2 Carbon dioxide 2.148 2.507 -0.359
N2 Nitrogen diatomic 1.387 1.710 -0.323
HF Hydrogen fluoride 0.558 0.800 -0.243
F2 Fluorine diatomic 0.928 1.160 -0.232
H2+ Hydrogen cation 0.294 0.469 -0.175
C10H8 Azulene 16.382 15.520 0.862