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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 B1B95/6-311G**

species name calculated experimental difference
NaLi lithium sodium 33.236 39.999 -6.763
Li Lithium atom 20.390 24.330 -3.940
PCl3 Phosphorus trichloride 7.797 10.634 -2.837
CS2 Carbon disulfide 6.211 8.749 -2.538
CCl4 Carbon tetrachloride 7.585 10.002 -2.417
HI Hydrogen iodide 3.231 5.453 -2.222
Br2 Bromine diatomic 4.239 6.431 -2.192
Cl2 Chlorine diatomic 2.592 4.610 -2.018
Cl2 Chlorine diatomic 2.599 4.610 -2.011
CFCl3 Trichloromonofluoromethane 6.049 7.931 -1.882
BrCN Cyanogen bromide 3.996 5.824 -1.828
CF2Cl2 difluorodichloromethane 4.545 6.370 -1.825
CH3Br methyl bromide 3.852 5.610 -1.758
HBr hydrogen bromide 1.975 3.616 -1.640
CF3Cl Methane, chlorotrifluoro- 3.140 4.740 -1.600
CH3SCH3 Dimethyl sulfide 5.992 7.550 -1.558
PF3 Phosphorus trifluoride 2.866 4.414 -1.549
C6H5F Fluorobenzene 8.686 10.200 -1.514
C5H5N Pyridine 7.997 9.493 -1.496
Cl Chlorine atom 0.724 2.180 -1.456
CH3Cl Methyl chloride 3.098 4.416 -1.318
H2S Hydrogen sulfide 2.323 3.631 -1.308
H2S Hydrogen sulfide 2.323 3.631 -1.308
CH2F2 Methane, difluoro- 1.933 3.200 -1.267
PF5 Phosphorus pentafluoride 2.753 3.948 -1.195
HCl Hydrogen chloride 1.324 2.515 -1.191
Ar Argon atom 0.524 1.664 -1.140
SO2 Sulfur dioxide 2.830 3.882 -1.053
C2N2 Cyanogen 3.973 5.015 -1.041
C2N2 Cyanogen 3.973 5.015 -1.041
C2H2 Acetylene 2.454 3.487 -1.033
NO2 Nitrogen dioxide 1.940 2.910 -0.971
CF4 Carbon tetrafluoride 1.900 2.824 -0.924
CH3OCH3 Dimethyl ether 4.242 5.160 -0.917
C2H4 Ethylene 3.278 4.188 -0.910
C7H16 heptane 12.394 13.288 -0.894
CH3CH2OH Ethanol 4.229 5.112 -0.883
N2O Nitrous oxide 2.117 2.998 -0.881
N2O Nitrous oxide 2.117 2.998 -0.881
C3H6 Cyclopropane 4.782 5.640 -0.858
SiH4 Silane 3.922 4.777 -0.856
C6H14 Hexane 10.643 11.447 -0.804
B Boron atom 2.229 3.030 -0.801
HCOOH Formic acid 2.523 3.319 -0.797
C8H18 Octane 14.159 14.922 -0.763
CH2CCH2 allene 4.933 5.690 -0.757
H2CO Formaldehyde 2.035 2.770 -0.735
PH3 Phosphine 3.518 4.237 -0.718
PH3 Phosphine 3.518 4.237 -0.718
HCN Hydrogen cyanide 1.880 2.593 -0.713
HCN Hydrogen cyanide 1.880 2.593 -0.713
C Carbon atom 1.060 1.760 -0.700
NH3 Ammonia 1.404 2.103 -0.699
NH3 Ammonia 1.404 2.103 -0.699
CH3NH2 methyl amine 3.074 3.754 -0.680
CH3NH2 methyl amine 3.074 3.754 -0.680
C5H12 Pentane 8.900 9.579 -0.679
O2 Oxygen diatomic 0.887 1.562 -0.675
CH3COCH3 Acetone 5.434 6.096 -0.663
CO2 Carbon dioxide 1.854 2.507 -0.653
H2O Water 0.866 1.501 -0.636
CH3OH Methyl alcohol 2.477 3.081 -0.604
CH3CH2CH2CH3 Butane 7.084 7.688 -0.603
CH3NHCH3 Dimethylamine 4.848 5.447 -0.599
O2 Oxygen diatomic 0.964 1.562 -0.598
O2 Oxygen diatomic 0.964 1.562 -0.598
NO Nitric oxide 1.102 1.698 -0.596
NO Nitric oxide 1.102 1.698 -0.596
CH3OH Methyl alcohol 2.490 3.081 -0.591
H Hydrogen atom 0.088 0.667 -0.579
CH3F Methyl fluoride 1.967 2.540 -0.573
C2H6 Ethane 3.657 4.226 -0.569
N Nitrogen atom 0.577 1.100 -0.523
O Oxygen atom 0.285 0.802 -0.517
CH3CH2CH2CH3 Butane 7.178 7.688 -0.510
C2H6 Ethane 3.741 4.226 -0.485
CH3CHO Acetaldehyde 3.798 4.278 -0.480
C3H8 Propane 5.463 5.921 -0.459
CO Carbon monoxide 1.498 1.953 -0.455
CO Carbon monoxide 1.498 1.953 -0.455
N2 Nitrogen diatomic 1.276 1.710 -0.434
N2 Nitrogen diatomic 1.276 1.710 -0.434
CH4 Methane 2.023 2.448 -0.425
N(CH3)3 Trimethylamine 6.656 7.076 -0.420
CH4 Methane 2.030 2.448 -0.418
F Fluorine atom 0.151 0.557 -0.406
SiF4 Silicon tetrafluoride 2.353 2.697 -0.344
HD Deuterium hydride 0.447 0.791 -0.343
H2 Hydrogen diatomic 0.447 0.787 -0.340
H2 Hydrogen diatomic 0.447 0.787 -0.340
D2 Deuterium diatomic 0.447 0.783 -0.336
CO Carbon monoxide 1.663 1.953 -0.290
He Helium atom 0.095 0.208 -0.113
Be Beryllium atom 5.997 5.600 0.397
Be Beryllium atom 5.997 5.600 0.397