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 B1B95/6-31G*

species name calculated experimental difference
NaLi lithium sodium 32.647 39.999 -7.352
Li Lithium atom 18.454 24.330 -5.876
PCl3 Phosphorus trichloride 7.497 10.634 -3.137
CCl4 Carbon tetrachloride 7.310 10.002 -2.693
CS2 Carbon disulfide 6.189 8.749 -2.560
C6H5F Fluorobenzene 8.084 10.200 -2.116
C5H5N Pyridine 7.410 9.493 -2.084
C7H16 heptane 11.298 13.288 -1.990
CFCl3 Trichloromonofluoromethane 5.945 7.931 -1.986
CH3SCH3 Dimethyl sulfide 5.574 7.550 -1.976
C8H18 Octane 12.973 14.922 -1.949
Cl2 Chlorine diatomic 2.670 4.610 -1.940
Cl2 Chlorine diatomic 2.670 4.610 -1.940
CF2Cl2 difluorodichloromethane 4.556 6.370 -1.815
C6H14 Hexane 9.689 11.447 -1.759
Br2 Bromine diatomic 4.678 6.431 -1.753
BrCN Cyanogen bromide 4.086 5.824 -1.738
CH3Br methyl bromide 3.908 5.610 -1.702
CF3Cl Methane, chlorotrifluoro- 3.213 4.740 -1.528
C5H12 Pentane 8.089 9.579 -1.490
PF3 Phosphorus trifluoride 2.933 4.414 -1.482
H2S Hydrogen sulfide 2.153 3.631 -1.478
H2S Hydrogen sulfide 2.153 3.631 -1.478
CH3Cl Methyl chloride 2.954 4.416 -1.462
SiH4 Silane 3.331 4.777 -1.447
HBr hydrogen bromide 2.213 3.616 -1.403
Cl Chlorine atom 0.833 2.180 -1.347
C2H2 Acetylene 2.152 3.487 -1.335
C3H6 Cyclopropane 4.364 5.640 -1.276
CH2F2 Methane, difluoro- 1.924 3.200 -1.276
CH3OCH3 Dimethyl ether 3.895 5.160 -1.265
HCl Hydrogen chloride 1.254 2.515 -1.261
C2H4 Ethylene 2.936 4.188 -1.252
CH3CH2OH Ethanol 3.879 5.112 -1.234
CH3CH2CH2CH3 Butane 6.456 7.688 -1.232
PH3 Phosphine 3.020 4.237 -1.216
PH3 Phosphine 3.020 4.237 -1.216
CH2CCH2 allene 4.492 5.690 -1.198
C2N2 Cyanogen 3.828 5.015 -1.187
C2N2 Cyanogen 3.828 5.015 -1.187
CH3CH2CH2CH3 Butane 6.508 7.688 -1.180
B Boron atom 1.933 3.030 -1.097
CH3COCH3 Acetone 5.012 6.096 -1.084
N(CH3)3 Trimethylamine 6.006 7.076 -1.070
Ar Argon atom 0.607 1.664 -1.057
SO2 Sulfur dioxide 2.829 3.882 -1.054
PF5 Phosphorus pentafluoride 2.905 3.948 -1.043
CH3NHCH3 Dimethylamine 4.413 5.447 -1.034
C3H8 Propane 4.941 5.921 -0.981
CH3NH2 methyl amine 2.797 3.754 -0.957
CH3NH2 methyl amine 2.797 3.754 -0.957
NO2 Nitrogen dioxide 1.966 2.910 -0.944
NO2 Nitrogen dioxide 1.966 2.910 -0.944
HCOOH Formic acid 2.384 3.319 -0.936
C2H6 Ethane 3.317 4.226 -0.909
NH3 Ammonia 1.210 2.103 -0.892
NH3 Ammonia 1.210 2.103 -0.892
N2O Nitrous oxide 2.112 2.998 -0.885
N2O Nitrous oxide 2.112 2.998 -0.885
HCN Hydrogen cyanide 1.740 2.593 -0.853
HCN Hydrogen cyanide 1.740 2.593 -0.853
H2CO Formaldehyde 1.924 2.770 -0.846
CF4 Carbon tetrafluoride 1.985 2.824 -0.840
C2H6 Ethane 3.388 4.226 -0.838
C Carbon atom 0.959 1.760 -0.801
CH3CHO Acetaldehyde 3.498 4.278 -0.780
CH3OH Methyl alcohol 2.304 3.081 -0.777
CH3OH Methyl alcohol 2.304 3.081 -0.777
H2O Water 0.755 1.501 -0.746
CO2 Carbon dioxide 1.835 2.507 -0.673
CH3F Methyl fluoride 1.884 2.540 -0.656
CH4 Methane 1.828 2.448 -0.620
CH4 Methane 1.828 2.448 -0.620
O2 Oxygen diatomic 0.961 1.562 -0.601
NO Nitric oxide 1.120 1.698 -0.578
NO Nitric oxide 1.120 1.698 -0.578
CO Carbon monoxide 1.405 1.953 -0.548
CO Carbon monoxide 1.405 1.953 -0.548
O2 Oxygen diatomic 1.027 1.562 -0.535
O2 Oxygen diatomic 1.027 1.562 -0.535
N Nitrogen atom 0.581 1.100 -0.519
O Oxygen atom 0.350 0.802 -0.452
N2 Nitrogen diatomic 1.262 1.710 -0.448
N2 Nitrogen diatomic 1.262 1.710 -0.448
Be Beryllium atom 5.157 5.600 -0.443
Be Beryllium atom 5.157 5.600 -0.443
CO Carbon monoxide 1.579 1.953 -0.374
F Fluorine atom 0.248 0.557 -0.309
SiF4 Silicon tetrafluoride 2.463 2.697 -0.234