National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for PBEPBE/3-21G

species name calculated experimental difference
NaLi lithium sodium 34.001 39.999 -5.999
HI Hydrogen iodide 1.940 5.453 -3.513
CH3I methyl iodide 3.919 7.325 -3.406
Br2 Bromine diatomic 3.080 6.431 -3.351
CS2 Carbon disulfide 5.710 8.749 -3.039
CCl4 Carbon tetrachloride 7.284 10.002 -2.719
BrCN Cyanogen bromide 3.172 5.824 -2.652
CH3Br methyl bromide 3.018 5.610 -2.592
C5H5N Pyridine 7.030 9.493 -2.464
HBr hydrogen bromide 1.172 3.616 -2.444
C8H18 Octane 12.682 14.922 -2.240
C7H16 heptane 11.074 13.288 -2.213
Cl2 Chlorine diatomic 2.413 4.610 -2.197
Cl2 Chlorine diatomic 2.415 4.610 -2.195
PCl3 Phosphorus trichloride 8.478 10.634 -2.156
CH3SCH3 Dimethyl sulfide 5.422 7.550 -2.128
CFCl3 Trichloromonofluoromethane 5.823 7.931 -2.108
CF2Cl2 difluorodichloromethane 4.327 6.370 -2.044
C6H14 Hexane 9.479 11.447 -1.968
CF3Cl Methane, chlorotrifluoro- 2.874 4.740 -1.867
PF3 Phosphorus trifluoride 2.718 4.414 -1.696
CH3Cl Methyl chloride 2.727 4.416 -1.689
C5H12 Pentane 7.894 9.579 -1.684
H2S Hydrogen sulfide 1.954 3.631 -1.676
H2S Hydrogen sulfide 1.954 3.631 -1.676
C2H2 Acetylene 1.906 3.487 -1.581
HCl Hydrogen chloride 0.943 2.515 -1.572
C2N2 Cyanogen 3.484 5.015 -1.530
C2N2 Cyanogen 3.484 5.015 -1.530
CH2F2 Methane, difluoro- 1.723 3.200 -1.477
CH2CCH2 allene 4.226 5.690 -1.464
C3H6 Cyclopropane 4.185 5.640 -1.455
C2H4 Ethylene 2.742 4.188 -1.446
CH3CH2CH2CH3 Butane 6.280 7.688 -1.408
SiH4 Silane 3.396 4.777 -1.381
CH3CH2CH2CH3 Butane 6.331 7.688 -1.357
CH3OCH3 Dimethyl ether 3.826 5.160 -1.334
CH3CH2OH Ethanol 3.794 5.112 -1.318
CH3COCH3 Acetone 4.801 6.096 -1.295
NO2 Nitrogen dioxide 1.641 2.910 -1.269
CF4 Carbon tetrafluoride 1.571 2.824 -1.254
N2O Nitrous oxide 1.787 2.998 -1.211
N2O Nitrous oxide 1.787 2.998 -1.211
N(CH3)3 Trimethylamine 5.865 7.076 -1.211
PH3 Phosphine 3.059 4.237 -1.177
PH3 Phosphine 3.059 4.237 -1.177
SO2 Sulfur dioxide 2.708 3.882 -1.175
PF5 Phosphorus pentafluoride 2.784 3.948 -1.163
CH3NHCH3 Dimethylamine 4.293 5.447 -1.154
C3H8 Propane 4.786 5.921 -1.135
HCOOH Formic acid 2.196 3.319 -1.123
CH3NH2 methyl amine 2.667 3.754 -1.086
CH3NH2 methyl amine 2.667 3.754 -1.086
NH3 Ammonia 1.023 2.103 -1.080
NH3 Ammonia 1.023 2.103 -1.080
HCN Hydrogen cyanide 1.550 2.593 -1.043
HCN Hydrogen cyanide 1.550 2.593 -1.043
C2H6 Ethane 3.195 4.226 -1.031
H2CO Formaldehyde 1.765 2.770 -1.005
C2H6 Ethane 3.265 4.226 -0.961
CH3CHO Acetaldehyde 3.334 4.278 -0.944
CO2 Carbon dioxide 1.588 2.507 -0.920
CH3OH Methyl alcohol 2.229 3.081 -0.852
CH3OH Methyl alcohol 2.229 3.081 -0.851
H2O Water 0.657 1.501 -0.844
NO Nitric oxide 0.894 1.698 -0.804
NO Nitric oxide 0.894 1.698 -0.804
CH3F Methyl fluoride 1.757 2.540 -0.783
O2 Oxygen diatomic 0.791 1.562 -0.771
O2 Oxygen diatomic 0.791 1.562 -0.771
CH4 Methane 1.736 2.448 -0.712
CH4 Methane 1.736 2.448 -0.712
CO Carbon monoxide 1.270 1.953 -0.683
CO Carbon monoxide 1.270 1.953 -0.683
N2 Nitrogen diatomic 1.039 1.710 -0.671
N2 Nitrogen diatomic 1.039 1.710 -0.671
CO Carbon monoxide 1.577 1.953 -0.376
SiF4 Silicon tetrafluoride 2.336 2.697 -0.361