return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Electrostatics > Polarizability > Several molecules

Comparison of polarizabilities for PBEPBE/daug-cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
SiH3Cl chlorosilane 6.772 9.113 -2.341
CS2 Carbon disulfide 8.385 8.749 -0.364
BCl3 Borane, trichloro- 8.672 8.700 -0.028
BrCN Cyanogen bromide 5.804 5.824 -0.020
NO2 Nitrogen dioxide 2.922 2.910 0.012
N2O Nitrous oxide 3.022 2.998 0.024
HCN Hydrogen cyanide 2.654 2.593 0.061
C2H4S Thiirane 6.986 6.910 0.076
C3H6 Cyclopropane 5.722 5.640 0.082
H2 Hydrogen diatomic 0.871 0.787 0.083
O2 Oxygen diatomic 1.649 1.562 0.087
CO Carbon monoxide 2.043 1.953 0.090
H2CO Formaldehyde 2.862 2.770 0.092
AsH3 Arsine 5.561 5.468 0.093
H2O Water 1.601 1.501 0.100
CH2CO Ketene 4.505 4.400 0.106
C2H4O Ethylene oxide 4.551 4.431 0.120
CH2Cl2 Methylene chloride 6.785 6.659 0.126
HF Hydrogen fluoride 0.931 0.800 0.131
C2H4 Ethylene 4.319 4.188 0.131
N2 Nitrogen diatomic 1.844 1.710 0.134
CH3Br methyl bromide 5.744 5.610 0.134
H2Se Hydrogen selenide 4.907 4.770 0.137
CH2F2 Methane, difluoro- 2.898 2.761 0.137
HBr hydrogen bromide 3.760 3.616 0.144
Cl2 Chlorine diatomic 4.758 4.610 0.148
NO Nitric oxide 1.848 1.698 0.149
OCS Carbonyl sulfide 5.241 5.090 0.151
C2H2 Acetylene 3.643 3.487 0.156
F2 Fluorine diatomic 1.329 1.160 0.168
B2H6 Diborane 5.305 5.115 0.190
CO2 Carbon dioxide 2.702 2.507 0.195
N2O4 Dinitrogen tetroxide 6.691 6.495 0.196
CH3F Methyl fluoride 2.741 2.540 0.201
CH4 Methane 2.659 2.448 0.211
CH3OH Methyl alcohol 3.423 3.210 0.214
CH3Cl Methyl chloride 4.631 4.416 0.216
HCl Hydrogen chloride 2.739 2.515 0.225
NH3 Ammonia 2.336 2.103 0.234
CH3CCH propyne 5.795 5.550 0.245
CH3CH2OH Ethanol 5.370 5.112 0.257
CH3SCH3 Dimethyl sulfide 7.808 7.550 0.258
CHF3 Methane, trifluoro- 3.063 2.801 0.262
H2S Hydrogen sulfide 3.898 3.631 0.267
NF3 Nitrogen trifluoride 3.088 2.810 0.278
CH2CHCHO Acrolein 6.664 6.379 0.285
SiH4 Silane 5.071 4.777 0.294
CH3OCH3 Dimethyl ether 5.456 5.160 0.296
SO2 Sulfur dioxide 4.189 3.882 0.306
C2H6 Ethane 4.534 4.226 0.308
HCOOH Formic acid 3.639 3.319 0.319
C2H5CN ethyl cyanide 6.587 6.240 0.347
C4H4O Furan 7.578 7.230 0.348
CH2CHCH3 Propene 6.360 5.990 0.371
CH3CH2CHO Propanal 6.728 6.350 0.379
CH3CN Acetonitrile 4.660 4.280 0.380
CH3NH2 methyl amine 4.158 3.754 0.404
CH3CH2SH ethanethiol 7.786 7.380 0.406
CF3Cl Methane, chlorotrifluoro- 5.061 4.650 0.411
CH2Br2 dibromomethane 9.107 8.680 0.427
HCOOH Formic acid 3.747 3.319 0.428
CH3CH2SH ethanethiol 7.828 7.380 0.449
CH2CHCHO Acrolein 6.834 6.379 0.454
Br2 Bromine diatomic 6.908 6.431 0.477
CH3COCH3 Acetone 6.770 6.270 0.500
Si2H6 disilane 9.937 9.410 0.527
C2H5Br Ethyl bromide 7.811 7.280 0.531
SO3 Sulfur trioxide 4.834 4.297 0.537
C3H8 Propane 6.472 5.921 0.550
C3H7OH 1-Propanol 7.239 6.670 0.569
PH3 Phosphine 4.816 4.237 0.580
GeF4 Germanium tetrafluoride 4.648 4.050 0.598
CH3SH Methanethiol 5.799 5.186 0.613
As4 Arsenic tetramer 17.919 17.293 0.626
CH3CHO Acetaldehyde 4.916 4.278 0.637
CF2Cl2 difluorodichloromethane 7.035 6.370 0.664
CH2CCH2 allene 6.359 5.690 0.669
C6H6 Benzene 10.673 9.959 0.713
C6H5CHO benzaldehyde 13.552 12.800 0.752
GeH4 Germane 5.534 4.770 0.764
C4H8O2 Ethyl acetate 9.388 8.620 0.768
CH3SOCH3 Dimethyl sulfoxide 8.742 7.969 0.773
CHCl3 Chloroform 8.937 8.129 0.808
N2 Nitrogen diatomic 2.527 1.710 0.817
SF6 Sulfur Hexafluoride 5.372 4.490 0.882
PF5 Phosphorus pentafluoride 4.573 3.650 0.923
CCl4 Carbon tetrachloride 10.999 10.002 0.997