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 7.544 10.634 -3.089
CCl4 Carbon tetrachloride 7.351 10.002 -2.651
CS2 Carbon disulfide 6.193 8.749 -2.555
C6H5F Fluorobenzene 8.176 10.200 -2.024
C5H5N Pyridine 7.496 9.493 -1.997
CFCl3 Trichloromonofluoromethane 5.978 7.931 -1.953
Cl2 Chlorine diatomic 2.670 4.610 -1.940
Cl2 Chlorine diatomic 2.674 4.610 -1.936
CH3SCH3 Dimethyl sulfide 5.661 7.550 -1.889
CF2Cl2 difluorodichloromethane 4.581 6.370 -1.789
C7H16 heptane 11.519 13.288 -1.769
C8H18 Octane 13.172 14.922 -1.751
Br2 Bromine diatomic 4.684 6.431 -1.747
BrCN Cyanogen bromide 4.100 5.824 -1.724
S Sulfur atom 1.199 2.900 -1.701
S Sulfur atom 1.200 2.900 -1.700
CH3Br methyl bromide 3.950 5.610 -1.660
C6H14 Hexane 9.879 11.447 -1.568
CF3Cl Methane, chlorotrifluoro- 3.231 4.740 -1.509
PF3 Phosphorus trifluoride 2.950 4.414 -1.465
H2S Hydrogen sulfide 2.187 3.631 -1.443
H2S Hydrogen sulfide 2.187 3.631 -1.443
CH3Cl Methyl chloride 2.998 4.416 -1.418
HBr hydrogen bromide 2.204 3.616 -1.412
SiH4 Silane 3.405 4.777 -1.372
Cl Chlorine atom 0.833 2.180 -1.347
C5H12 Pentane 8.249 9.579 -1.329
C2H2 Acetylene 2.184 3.487 -1.302
HCl Hydrogen chloride 1.272 2.515 -1.243
CH2F2 Methane, difluoro- 1.962 3.200 -1.238
C3H6 Cyclopropane 4.438 5.640 -1.202
C2H4 Ethylene 2.990 4.188 -1.198
C2N2 Cyanogen 3.843 5.015 -1.171
C2N2 Cyanogen 3.843 5.015 -1.171
CH3OCH3 Dimethyl ether 3.990 5.160 -1.170
PH3 Phosphine 3.076 4.237 -1.160
PH3 Phosphine 3.076 4.237 -1.160
CH3CH2OH Ethanol 3.959 5.112 -1.153
CH2CCH2 allene 4.548 5.690 -1.142
CH3CH2CH2CH3 Butane 6.564 7.688 -1.124
B Boron atom 1.933 3.030 -1.097
Ar Argon atom 0.608 1.664 -1.057
CH3CH2CH2CH3 Butane 6.639 7.688 -1.049
SO2 Sulfur dioxide 2.841 3.882 -1.041
CH3COCH3 Acetone 5.072 6.096 -1.024
PF5 Phosphorus pentafluoride 2.932 3.948 -1.016
NO2 Nitrogen dioxide 1.970 2.910 -0.940
N(CH3)3 Trimethylamine 6.141 7.076 -0.934
CH3NHCH3 Dimethylamine 4.514 5.447 -0.933
C2H6 Ethane 3.317 4.226 -0.909
HCOOH Formic acid 2.417 3.319 -0.903
CH3NH2 methyl amine 2.866 3.754 -0.887
CH3NH2 methyl amine 2.866 3.754 -0.887
N2O Nitrous oxide 2.118 2.998 -0.879
N2O Nitrous oxide 2.118 2.998 -0.879
C3H8 Propane 5.043 5.921 -0.878
NH3 Ammonia 1.256 2.103 -0.847
NH3 Ammonia 1.256 2.103 -0.847
HCN Hydrogen cyanide 1.755 2.593 -0.838
HCN Hydrogen cyanide 1.755 2.593 -0.838
CF4 Carbon tetrafluoride 1.998 2.824 -0.827
H2CO Formaldehyde 1.957 2.770 -0.812
C Carbon atom 0.959 1.760 -0.801
CH3OH Methyl alcohol 2.304 3.081 -0.777
C2H6 Ethane 3.464 4.226 -0.763
CH3CHO Acetaldehyde 3.555 4.278 -0.723
H2O Water 0.781 1.501 -0.720
CH3OH Methyl alcohol 2.360 3.081 -0.720
CO2 Carbon dioxide 1.842 2.507 -0.665
H Hydrogen atom 0.039 0.667 -0.628
CH4 Methane 1.828 2.448 -0.620
CH3F Methyl fluoride 1.931 2.540 -0.609
O2 Oxygen diatomic 0.961 1.562 -0.601
NO Nitric oxide 1.122 1.698 -0.576
NO Nitric oxide 1.122 1.698 -0.576
CH4 Methane 1.879 2.448 -0.569
CO Carbon monoxide 1.409 1.953 -0.545
CO Carbon monoxide 1.409 1.953 -0.545
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 1.265 1.710 -0.446
N2 Nitrogen diatomic 1.265 1.710 -0.446
Be Beryllium atom 5.157 5.600 -0.443
Be Beryllium atom 5.157 5.600 -0.443
HD Deuterium hydride 0.373 0.791 -0.417
H2 Hydrogen diatomic 0.373 0.787 -0.414
H2 Hydrogen diatomic 0.373 0.787 -0.414
D2 Deuterium diatomic 0.373 0.783 -0.410
CO Carbon monoxide 1.579 1.953 -0.374
F Fluorine atom 0.248 0.557 -0.309
SiF4 Silicon tetrafluoride 2.486 2.697 -0.211
He Helium atom 0.057 0.208 -0.151