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/STO-3G

species name calculated experimental difference
NaLi lithium sodium 9.132 39.999 -30.868
Na Sodium atom 1.257 24.110 -22.853
Li Lithium atom 8.398 24.330 -15.932
C8H18 Octane 6.653 14.922 -8.269
C7H16 heptane 5.799 13.288 -7.489
C6H14 Hexane 4.948 11.447 -6.500
PCl3 Phosphorus trichloride 4.162 10.634 -6.472
CCl4 Carbon tetrachloride 3.826 10.002 -6.177
CS2 Carbon disulfide 2.788 8.749 -5.960
C5H12 Pentane 4.102 9.579 -5.476
C6H5F Fluorobenzene 5.218 10.200 -4.982
CH3SCH3 Dimethyl sulfide 2.660 7.550 -4.890
C5H5N Pyridine 4.621 9.493 -4.873
Br2 Bromine diatomic 1.631 6.431 -4.800
CFCl3 Trichloromonofluoromethane 3.203 7.931 -4.728
CH3CH2CH2CH3 Butane 3.233 7.688 -4.455
CH3CH2CH2CH3 Butane 3.264 7.688 -4.423
CH3Br methyl bromide 1.498 5.610 -4.112
BrCN Cyanogen bromide 1.782 5.824 -4.042
N(CH3)3 Trimethylamine 3.137 7.076 -3.939
CF2Cl2 difluorodichloromethane 2.530 6.370 -3.840
C3H8 Propane 2.437 5.921 -3.485
CH3COCH3 Acetone 2.660 6.096 -3.437
Cl2 Chlorine diatomic 1.206 4.610 -3.404
Cl2 Chlorine diatomic 1.207 4.610 -3.403
C3H6 Cyclopropane 2.250 5.640 -3.390
SiH4 Silane 1.462 4.777 -3.316
CH3NHCH3 Dimethylamine 2.304 5.447 -3.143
CH3OCH3 Dimethyl ether 2.081 5.160 -3.078
HBr hydrogen bromide 0.539 3.616 -3.077
CH2CCH2 allene 2.614 5.690 -3.076
CH3Cl Methyl chloride 1.340 4.416 -3.076
CH3CH2OH Ethanol 2.060 5.112 -3.053
CF3Cl Methane, chlorotrifluoro- 1.844 4.740 -2.896
PH3 Phosphine 1.359 4.237 -2.878
PH3 Phosphine 1.359 4.237 -2.878
Be Beryllium atom 2.752 5.600 -2.848
Be Beryllium atom 2.752 5.600 -2.848
PF3 Phosphorus trifluoride 1.622 4.414 -2.793
C2N2 Cyanogen 2.235 5.015 -2.780
C2N2 Cyanogen 2.235 5.015 -2.780
H2S Hydrogen sulfide 0.859 3.631 -2.771
H2S Hydrogen sulfide 0.859 3.631 -2.771
C2H4 Ethylene 1.549 4.188 -2.638
C2H6 Ethane 1.606 4.226 -2.620
C2H6 Ethane 1.629 4.226 -2.597
CH3CHO Acetaldehyde 1.818 4.278 -2.460
C2H2 Acetylene 1.098 3.487 -2.389
SO2 Sulfur dioxide 1.583 3.882 -2.300
CH3NH2 methyl amine 1.473 3.754 -2.281
CH3NH2 methyl amine 1.473 3.754 -2.281
CH2F2 Methane, difluoro- 1.064 3.200 -2.136
HCl Hydrogen chloride 0.426 2.515 -2.089
B Boron atom 1.016 3.030 -2.014
Cl Chlorine atom 0.168 2.180 -2.012
HCOOH Formic acid 1.394 3.319 -1.925
PF5 Phosphorus pentafluoride 2.084 3.948 -1.863
CH3OH Methyl alcohol 1.230 3.081 -1.851
CH3OH Methyl alcohol 1.235 3.081 -1.846
H2CO Formaldehyde 0.956 2.770 -1.814
NO2 Nitrogen dioxide 1.161 2.910 -1.750
N2O Nitrous oxide 1.250 2.998 -1.748
N2O Nitrous oxide 1.250 2.998 -1.748
HCN Hydrogen cyanide 0.903 2.593 -1.691
HCN Hydrogen cyanide 0.903 2.593 -1.691
CF4 Carbon tetrafluoride 1.174 2.824 -1.651
CH4 Methane 0.825 2.448 -1.623
CH4 Methane 0.827 2.448 -1.621
CH3F Methyl fluoride 0.955 2.540 -1.585
CO2 Carbon dioxide 1.035 2.507 -1.472
NH3 Ammonia 0.661 2.103 -1.442
NH3 Ammonia 0.661 2.103 -1.442
CO Carbon monoxide 0.690 1.953 -1.263
CO Carbon monoxide 0.690 1.953 -1.263
C Carbon atom 0.524 1.760 -1.236
NO Nitric oxide 0.548 1.698 -1.150
NO Nitric oxide 0.548 1.698 -1.150
SiF4 Silicon tetrafluoride 1.554 2.697 -1.143
O2 Oxygen diatomic 0.429 1.562 -1.133
O2 Oxygen diatomic 0.468 1.562 -1.094
O2 Oxygen diatomic 0.468 1.562 -1.094
N2 Nitrogen diatomic 0.632 1.710 -1.078
N2 Nitrogen diatomic 0.632 1.710 -1.078
H2O Water 0.423 1.501 -1.078
CO Carbon monoxide 0.945 1.953 -1.008
N Nitrogen atom 0.285 1.100 -0.815
F Fluorine atom 0.033 0.557 -0.524