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 PBEPBE/6-31G**

species name calculated experimental difference
NaLi lithium sodium 32.307 39.999 -7.692
PCl3 Phosphorus trichloride 7.985 10.634 -2.648
CS2 Carbon disulfide 6.259 8.749 -2.489
CCl4 Carbon tetrachloride 7.706 10.002 -2.297
Cl2 Chlorine diatomic 2.701 4.610 -1.909
Cl2 Chlorine diatomic 2.701 4.610 -1.909
C5H5N Pyridine 7.728 9.493 -1.765
CH3SCH3 Dimethyl sulfide 5.813 7.550 -1.737
Br2 Bromine diatomic 4.728 6.431 -1.703
CFCl3 Trichloromonofluoromethane 6.262 7.931 -1.669
CH3Br methyl bromide 4.019 5.610 -1.591
BrCN Cyanogen bromide 4.238 5.824 -1.586
CF2Cl2 difluorodichloromethane 4.803 6.370 -1.568
H2S Hydrogen sulfide 2.227 3.631 -1.403
H2S Hydrogen sulfide 2.227 3.631 -1.403
C7H16 heptane 11.898 13.288 -1.389
HBr hydrogen bromide 2.233 3.616 -1.383
CH3Cl Methyl chloride 3.056 4.416 -1.360
CF3Cl Methane, chlorotrifluoro- 3.398 4.740 -1.342
C8H18 Octane 13.616 14.922 -1.306
PF3 Phosphorus trifluoride 3.132 4.414 -1.282
C2H2 Acetylene 2.218 3.487 -1.269
C6H14 Hexane 10.194 11.447 -1.254
SiH4 Silane 3.536 4.777 -1.241
HCl Hydrogen chloride 1.289 2.515 -1.226
C2H4 Ethylene 3.042 4.188 -1.145
CH2F2 Methane, difluoro- 2.061 3.200 -1.139
C3H6 Cyclopropane 4.539 5.640 -1.101
PH3 Phosphine 3.157 4.237 -1.079
PH3 Phosphine 3.157 4.237 -1.079
C5H12 Pentane 8.500 9.579 -1.078
CH2CCH2 allene 4.649 5.690 -1.041
C2N2 Cyanogen 3.996 5.015 -1.018
C2N2 Cyanogen 3.996 5.015 -1.018
CH3CH2OH Ethanol 4.108 5.112 -1.004
CH3OCH3 Dimethyl ether 4.157 5.160 -1.003
SO2 Sulfur dioxide 2.962 3.882 -0.920
CH3CH2CH2CH3 Butane 6.773 7.688 -0.914
NO2 Nitrogen dioxide 2.004 2.910 -0.906
CH3CH2CH2CH3 Butane 6.829 7.688 -0.859
CH3COCH3 Acetone 5.264 6.096 -0.832
N2O Nitrous oxide 2.171 2.998 -0.827
N2O Nitrous oxide 2.171 2.998 -0.827
HCN Hydrogen cyanide 1.795 2.593 -0.798
HCN Hydrogen cyanide 1.795 2.593 -0.798
NH3 Ammonia 1.313 2.103 -0.790
NH3 Ammonia 1.313 2.103 -0.790
CH3NH2 methyl amine 2.971 3.754 -0.782
CH3NH2 methyl amine 2.971 3.754 -0.782
HCOOH Formic acid 2.547 3.319 -0.772
CH3NHCH3 Dimethylamine 4.686 5.447 -0.761
C2H6 Ethane 3.465 4.226 -0.761
PF5 Phosphorus pentafluoride 3.190 3.948 -0.758
C3H8 Propane 5.176 5.921 -0.746
H2CO Formaldehyde 2.034 2.770 -0.736
CF4 Carbon tetrafluoride 2.116 2.824 -0.709
N(CH3)3 Trimethylamine 6.381 7.076 -0.695
C2H6 Ethane 3.541 4.226 -0.685
H2O Water 0.818 1.501 -0.683
CH3OH Methyl alcohol 2.453 3.081 -0.628
CH3OH Methyl alcohol 2.453 3.081 -0.628
CO2 Carbon dioxide 1.908 2.507 -0.599
CH3CHO Acetaldehyde 3.698 4.278 -0.580
NO Nitric oxide 1.142 1.698 -0.556
NO Nitric oxide 1.142 1.698 -0.556
CH3F Methyl fluoride 2.001 2.540 -0.539
CH4 Methane 1.914 2.448 -0.534
CH4 Methane 1.915 2.448 -0.533
O2 Oxygen diatomic 1.034 1.562 -0.528
O2 Oxygen diatomic 1.034 1.562 -0.528
CO Carbon monoxide 1.442 1.953 -0.511
CO Carbon monoxide 1.442 1.953 -0.511
N2 Nitrogen diatomic 1.287 1.710 -0.423
N2 Nitrogen diatomic 1.287 1.710 -0.423
HD Deuterium hydride 0.379 0.791 -0.412
H2 Hydrogen diatomic 0.379 0.787 -0.408
H2 Hydrogen diatomic 0.379 0.787 -0.408
D2 Deuterium diatomic 0.379 0.783 -0.404
CO Carbon monoxide 1.647 1.953 -0.306
H2+ Hydrogen cation 0.314 0.469 -0.156
SiF4 Silicon tetrafluoride 2.720 2.697 0.023