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Comparison of polarizabilities for B3LYPultrafine/6-31+G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.215    
CSe2 Carbon diselenide 9.355 11.269 -1.914
AsCl3 Arsenous trichloride 9.840 11.370 -1.530
HCCCl Chloroacetylene 4.544 6.070 -1.526
P Phosphorus atom 2.169 3.630 -1.461
CH2Cl2 Methylene chloride 5.243 6.659 -1.416
(CH3)3CC(CH3)3 tetramethylbutane 14.223 15.610 -1.387
Cl2 Chlorine diatomic 3.229 4.610 -1.381
H2Se Hydrogen selenide 3.530 4.770 -1.241
SiH4 Silane 3.688 4.777 -1.089
C9H20 Nonane 16.284 17.370 -1.087
CH2CHCl Ethene, chloro- 5.347 6.410 -1.063
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.968 8.030 -1.062
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.476 6.499 -1.023
CH3SCH3 Dimethyl sulfide 6.540 7.550 -1.010
C10H22 Decane 18.089 19.100 -1.010
C2H4S Thiirane 5.903 6.910 -1.007
CCl2O Phosgene 5.784 6.790 -1.006
H2S Hydrogen sulfide 2.635 3.631 -0.995
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.168 8.150 -0.982
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.520 6.499 -0.980
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.027 8.000 -0.974
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.455 8.401 -0.946
HCl Hydrogen chloride 1.588 2.515 -0.926
CH3CH2SH ethanethiol 6.483 7.380 -0.897
CHClCCl2 Trichloroethylene 8.877 9.751 -0.873
CH3CH2CH2CN Butanenitrile 7.539 8.400 -0.861
CH2ClCH2OH 2-Chloroethanol 6.041 6.880 -0.839
CH2CCl2 Ethene, 1,1-dichloro- 7.036 7.830 -0.794
CH3CH2SH ethanethiol 6.588 7.380 -0.792
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.219 8.000 -0.781
CH2FCl fluorochloromethane 3.731 4.509 -0.779
PH3 Phosphine 3.475 4.237 -0.762
NH2CH2CH2CH3 1-Propanamine 6.949 7.700 -0.751
C2H6O2S Dimethyl sulfone 7.668 8.401 -0.732
CHCCH2CH3 1-Butyne 6.698 7.410 -0.712
CF2Cl2 difluorodichloromethane 5.673 6.370 -0.697
CH3OCH3 Dimethyl ether 4.507 5.160 -0.652
CH3CH2NH2 Ethylamine 5.220 5.870 -0.650
CH3CH2OH Ethanol 4.473 5.112 -0.640
C5H8O Cyclopentanone 8.628 9.250 -0.621
C2H2 Acetylene 2.872 3.487 -0.615
C3H6 Cyclopropane 5.036 5.640 -0.604
CH2CO Ketene 3.805 4.400 -0.595
C6H12 hex-1-ene 11.066 11.650 -0.584
O3 Ozone 2.507 3.079 -0.572
N2H4 Hydrazine 2.904 3.460 -0.556
C2N2 Cyanogen 4.475 5.015 -0.540
CH3CH2CHO Propanal 5.819 6.350 -0.531
CH3OH Methyl alcohol 2.704 3.210 -0.506
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.549 8.049 -0.500
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.382 7.880 -0.498
C5H11N Piperidine 9.822 10.320 -0.498
H2CO Formaldehyde 2.278 2.770 -0.492
CHF2Cl difluorochloromethane 3.956 4.440 -0.483
NH3 Ammonia 1.621 2.103 -0.482
H2O Water 1.042 1.501 -0.459
CH3SOCH3 Dimethyl sulfoxide 7.511 7.969 -0.458
CH3COOH Acetic acid 4.699 5.149 -0.450
C2H6 Ethane 3.779 4.226 -0.447
C4H8O2 Ethyl acetate 8.178 8.620 -0.442
CH2F2 Methane, difluoro- 2.324 2.761 -0.436
C5H5N Pyridine 9.060 9.493 -0.433
CH3NH2 methyl amine 3.327 3.754 -0.426
N2O Nitrous oxide 2.578 2.998 -0.420
CH4 Methane 2.031 2.448 -0.417
H2 Hydrogen diatomic 0.372 0.787 -0.416
CH2CHCH3 Propene 5.584 5.990 -0.406
NO2 Nitrogen dioxide 2.506 2.910 -0.404
CH3OCHO methyl formate 4.668 5.050 -0.382
CH3F Methyl fluoride 2.160 2.540 -0.380
C4H4O Furan 6.853 7.230 -0.377
C4H8O2 1,4-Dioxane 8.054 8.430 -0.376
SO2 Sulfur dioxide 3.511 3.882 -0.371
C3H8 Propane 5.569 5.921 -0.352
BF3 Borane, trifluoro- 2.104 2.420 -0.315
C4H2 Diacetylene 6.503 6.811 -0.308
HCOOH Formic acid 3.019 3.319 -0.301
CO2 Carbon dioxide 2.224 2.507 -0.284
CH3NHCH3 Dimethylamine 5.172 5.447 -0.275
NO Nitric oxide 1.437 1.698 -0.261
C2H5SC2H5 Diethyl sulfide 10.289 10.549 -0.261
O2 Oxygen diatomic 1.309 1.562 -0.253
C4H5N Pyrrole 7.705 7.940 -0.235
HF Hydrogen fluoride 0.578 0.800 -0.222
C3H4N2 1H-Imidazole 6.881 7.090 -0.209
CO Carbon monoxide 1.767 1.953 -0.186
SeF6 Selenium hexafluoride 5.156 5.320 -0.163
H2+ Hydrogen cation 0.314 0.469 -0.155
N2 Nitrogen diatomic 1.556 1.710 -0.154
F2 Fluorine diatomic 1.019 1.160 -0.141
Ne Neon atom 0.268 0.381 -0.113
C10H8 naphthalene 17.362 17.400 -0.038
C6H4Cl2 1,3-dichlorobenzene 13.723 13.729 -0.006
C4H4S Thiophene 9.005 9.010 -0.005
C10H8 Azulene 19.080 15.520 3.560