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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 3.214 5.453 -2.239
Br2 Bromine diatomic 4.239 6.431 -2.192
CH3I methyl iodide 5.214 7.325 -2.110
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 3.806 5.610 -1.804
HBr hydrogen bromide 1.945 3.616 -1.670
CH3SCH3 Dimethyl sulfide 5.899 7.550 -1.651
CF3Cl Methane, chlorotrifluoro- 3.140 4.740 -1.600
C6H5F Fluorobenzene 8.610 10.200 -1.590
C5H5N Pyridine 7.923 9.493 -1.570
PF3 Phosphorus trifluoride 2.866 4.414 -1.549
Cl Chlorine atom 0.724 2.180 -1.456
H2S Hydrogen sulfide 2.226 3.631 -1.405
CH3Cl Methyl chloride 3.050 4.416 -1.366
H2S Hydrogen sulfide 2.323 3.631 -1.308
CH2F2 Methane, difluoro- 1.899 3.200 -1.301
HCl Hydrogen chloride 1.272 2.515 -1.243
PF5 Phosphorus pentafluoride 2.753 3.948 -1.195
Ar Argon atom 0.524 1.664 -1.140
C7H16 heptane 12.181 13.288 -1.107
C2H2 Acetylene 2.409 3.487 -1.078
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
CH3OCH3 Dimethyl ether 4.145 5.160 -1.015
SiH4 Silane 3.772 4.777 -1.006
C8H18 Octane 13.917 14.922 -1.005
C6H14 Hexane 10.458 11.447 -0.989
CH3CH2OH Ethanol 4.137 5.112 -0.975
C2H4 Ethylene 3.214 4.188 -0.974
NO2 Nitrogen dioxide 1.940 2.910 -0.971
CF4 Carbon tetrafluoride 1.900 2.824 -0.924
C3H6 Cyclopropane 4.716 5.640 -0.924
N2O Nitrous oxide 2.117 2.998 -0.881
N2O Nitrous oxide 2.117 2.998 -0.881
HCOOH Formic acid 2.480 3.319 -0.839
PH3 Phosphine 3.400 4.237 -0.837
C5H12 Pentane 8.743 9.579 -0.836
CH2CCH2 allene 4.872 5.690 -0.818
B Boron atom 2.229 3.030 -0.801
NH3 Ammonia 1.321 2.103 -0.782
H2CO Formaldehyde 1.999 2.770 -0.771
CH3NH2 methyl amine 2.984 3.754 -0.770
CH3COCH3 Acetone 5.363 6.096 -0.733
CH3CH2CH2CH3 Butane 6.958 7.688 -0.730
HCN Hydrogen cyanide 1.866 2.593 -0.727
PH3 Phosphine 3.518 4.237 -0.718
H2O Water 0.786 1.501 -0.715
HCN Hydrogen cyanide 1.880 2.593 -0.713
CH3NHCH3 Dimethylamine 4.737 5.447 -0.711
C Carbon atom 1.060 1.760 -0.700
NH3 Ammonia 1.404 2.103 -0.699
CH3OH Methyl alcohol 2.399 3.081 -0.682
CH3NH2 methyl amine 3.074 3.754 -0.680
O2 Oxygen diatomic 0.887 1.562 -0.675
CH3OH Methyl alcohol 2.412 3.081 -0.669
CO2 Carbon dioxide 1.854 2.507 -0.653
C2H6 Ethane 3.574 4.226 -0.652
CH3CH2CH2CH3 Butane 7.048 7.688 -0.640
CH3F Methyl fluoride 1.916 2.540 -0.624
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
C2H6 Ethane 3.659 4.226 -0.567
C3H8 Propane 5.359 5.921 -0.563
N(CH3)3 Trimethylamine 6.518 7.076 -0.558
CH3CHO Acetaldehyde 3.746 4.278 -0.532
N Nitrogen atom 0.577 1.100 -0.523
O Oxygen atom 0.285 0.802 -0.517
CH4 Methane 1.958 2.448 -0.490
CH4 Methane 1.965 2.448 -0.483
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
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
D2 Deuterium diatomic 0.447 0.783 -0.336
CO Carbon monoxide 1.663 1.953 -0.290
Be Beryllium atom 5.997 5.600 0.397
Be Beryllium atom 5.997 5.600 0.397