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 34.147 39.999 -5.852
PCl3 Phosphorus trichloride 7.582 10.634 -3.052
CS2 Carbon disulfide 5.956 8.749 -2.792
C6H5F Fluorobenzene 7.668 10.200 -2.532
CCl4 Carbon tetrachloride 7.532 10.002 -2.470
C5H5N Pyridine 7.030 9.493 -2.463
Br2 Bromine diatomic 4.143 6.431 -2.289
C8H18 Octane 12.682 14.922 -2.240
C7H16 heptane 11.074 13.288 -2.213
CH3SCH3 Dimethyl sulfide 5.387 7.550 -2.163
CH3I methyl iodide 5.264 7.325 -2.061
BrCN Cyanogen bromide 3.774 5.824 -2.049
Cl2 Chlorine diatomic 2.593 4.610 -2.017
Cl2 Chlorine diatomic 2.593 4.610 -2.017
CH3Br methyl bromide 3.615 5.610 -1.995
C6H14 Hexane 9.479 11.447 -1.968
HI Hydrogen iodide 3.500 5.453 -1.953
CFCl3 Trichloromonofluoromethane 6.017 7.931 -1.914
CF2Cl2 difluorodichloromethane 4.469 6.370 -1.902
PF3 Phosphorus trifluoride 2.555 4.414 -1.860
CF3Cl Methane, chlorotrifluoro- 2.957 4.740 -1.783
C5H12 Pentane 7.894 9.579 -1.684
HBr hydrogen bromide 1.941 3.616 -1.674
H2S Hydrogen sulfide 2.049 3.631 -1.582
H2S Hydrogen sulfide 2.049 3.631 -1.582
C2H2 Acetylene 1.906 3.487 -1.581
PF5 Phosphorus pentafluoride 2.396 3.948 -1.552
CH3Cl Methyl chloride 2.870 4.416 -1.545
C2N2 Cyanogen 3.484 5.015 -1.530
C2N2 Cyanogen 3.484 5.015 -1.530
CH2F2 Methane, difluoro- 1.724 3.200 -1.476
CH2CCH2 allene 4.225 5.690 -1.465
C3H6 Cyclopropane 4.187 5.640 -1.453
C2H4 Ethylene 2.742 4.188 -1.446
SiH4 Silane 3.353 4.777 -1.424
CH3CH2CH2CH3 Butane 6.280 7.688 -1.408
SO2 Sulfur dioxide 2.500 3.882 -1.382
CH3CH2CH2CH3 Butane 6.331 7.688 -1.357
CH3OCH3 Dimethyl ether 3.826 5.160 -1.334
CH3CH2OH Ethanol 3.793 5.112 -1.319
HCl Hydrogen chloride 1.199 2.515 -1.316
CH3COCH3 Acetone 4.801 6.096 -1.295
NO2 Nitrogen dioxide 1.641 2.910 -1.269
CF4 Carbon tetrafluoride 1.572 2.824 -1.252
PH3 Phosphine 3.002 4.237 -1.234
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
CH3NHCH3 Dimethylamine 4.292 5.447 -1.155
C3H8 Propane 4.786 5.921 -1.135
HCOOH Formic acid 2.196 3.319 -1.123
CH3NH2 methyl amine 2.666 3.754 -1.087
CH3NH2 methyl amine 2.666 3.754 -1.087
NH3 Ammonia 1.023 2.103 -1.080
NH3 Ammonia 1.031 2.103 -1.072
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 1.766 2.770 -1.003
C2H6 Ethane 3.264 4.226 -0.963
CH3CHO Acetaldehyde 3.335 4.278 -0.943
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
H2O Water 0.657 1.501 -0.844
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
N2 Nitrogen diatomic 1.039 1.710 -0.671
SiF4 Silicon tetrafluoride 2.145 2.697 -0.552
CO Carbon monoxide 1.577 1.953 -0.376
Ne Neon atom 0.018 0.381 -0.363