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 BLYP/cc-pVDZ

species name calculated experimental difference
NaLi lithium sodium 31.647 39.999 -8.353
CS2 Carbon disulfide 6.020 8.749 -2.729
PCl3 Phosphorus trichloride 8.079 10.634 -2.554
CCl4 Carbon tetrachloride 7.786 10.002 -2.216
Br2 Bromine diatomic 4.239 6.431 -2.192
Cl2 Chlorine diatomic 2.723 4.610 -1.887
Cl2 Chlorine diatomic 2.723 4.610 -1.887
BrCN Cyanogen bromide 3.995 5.824 -1.829
CH3Br methyl bromide 3.869 5.610 -1.741
CFCl3 Trichloromonofluoromethane 6.221 7.931 -1.709
CF2Cl2 difluorodichloromethane 4.696 6.370 -1.675
HBr hydrogen bromide 1.943 3.616 -1.672
CH3SCH3 Dimethyl sulfide 6.059 7.550 -1.491
CF3Cl Methane, chlorotrifluoro- 3.254 4.740 -1.487
PF3 Phosphorus trifluoride 3.009 4.414 -1.406
H2S Hydrogen sulfide 2.280 3.631 -1.350
H2S Hydrogen sulfide 2.280 3.631 -1.350
Cl Chlorine atom 0.837 2.180 -1.343
C5H5N Pyridine 8.158 9.493 -1.335
C6H5F Fluorobenzene 8.894 10.200 -1.306
CH3Cl Methyl chloride 3.152 4.416 -1.263
HCl Hydrogen chloride 1.316 2.515 -1.198
CH2F2 Methane, difluoro- 2.009 3.200 -1.191
Ar Argon atom 0.587 1.664 -1.077
C2H2 Acetylene 2.425 3.487 -1.061
SO2 Sulfur dioxide 2.829 3.882 -1.054
NO2 Nitrogen dioxide 1.892 2.910 -1.018
C2N2 Cyanogen 4.003 5.015 -1.012
C2N2 Cyanogen 4.003 5.015 -1.012
N2O Nitrous oxide 2.078 2.998 -0.920
N2O Nitrous oxide 2.078 2.998 -0.920
C2H4 Ethylene 3.270 4.188 -0.918
CF4 Carbon tetrafluoride 1.964 2.824 -0.860
PF5 Phosphorus pentafluoride 3.104 3.948 -0.844
C3H6 Cyclopropane 4.808 5.640 -0.832
CH3CH2OH Ethanol 4.325 5.112 -0.788
B Boron atom 2.248 3.030 -0.782
CH3OCH3 Dimethyl ether 4.397 5.160 -0.763
CH2CCH2 allene 4.960 5.690 -0.730
C Carbon atom 1.033 1.760 -0.727
HCN Hydrogen cyanide 1.872 2.593 -0.722
HCN Hydrogen cyanide 1.872 2.593 -0.722
HCOOH Formic acid 2.606 3.319 -0.714
NH3 Ammonia 1.393 2.103 -0.710
NH3 Ammonia 1.393 2.103 -0.710
PH3 Phosphine 3.539 4.237 -0.698
PH3 Phosphine 3.539 4.237 -0.698
SiH4 Silane 4.085 4.777 -0.693
H2CO Formaldehyde 2.091 2.770 -0.679
H2O Water 0.838 1.501 -0.663
O2 Oxygen diatomic 0.919 1.562 -0.643
O2 Oxygen diatomic 0.919 1.562 -0.643
CO2 Carbon dioxide 1.872 2.507 -0.635
CH3NH2 methyl amine 3.119 3.754 -0.634
CH3NH2 methyl amine 3.119 3.754 -0.634
NO Nitric oxide 1.065 1.698 -0.633
NO Nitric oxide 1.065 1.698 -0.633
C7H16 heptane 12.662 13.288 -0.626
C6H14 Hexane 10.857 11.447 -0.590
H Hydrogen atom 0.095 0.667 -0.572
N Nitrogen atom 0.545 1.100 -0.555
CH3COCH3 Acetone 5.555 6.096 -0.542
O Oxygen atom 0.267 0.802 -0.535
CH3OH Methyl alcohol 2.547 3.081 -0.534
CH3OH Methyl alcohol 2.547 3.081 -0.533
C2H6 Ethane 3.695 4.226 -0.531
C5H12 Pentane 9.056 9.579 -0.523
CH3F Methyl fluoride 2.022 2.540 -0.518
CO Carbon monoxide 1.456 1.953 -0.497
CO Carbon monoxide 1.456 1.953 -0.497
N2 Nitrogen diatomic 1.232 1.710 -0.478
N2 Nitrogen diatomic 1.232 1.710 -0.478
CH3NHCH3 Dimethylamine 4.974 5.447 -0.473
CH3CH2CH2CH3 Butane 7.220 7.688 -0.468
C2H6 Ethane 3.764 4.226 -0.462
C8H18 Octane 14.485 14.922 -0.438
F Fluorine atom 0.138 0.557 -0.419
CH4 Methane 2.032 2.448 -0.416
CH4 Methane 2.032 2.448 -0.416
CH3CH2CH2CH3 Butane 7.279 7.688 -0.409
C3H8 Propane 5.519 5.921 -0.402
CH3CHO Acetaldehyde 3.894 4.278 -0.384
HD Deuterium hydride 0.455 0.791 -0.335
H2 Hydrogen diatomic 0.455 0.787 -0.332
H2 Hydrogen diatomic 0.455 0.787 -0.332
D2 Deuterium diatomic 0.455 0.783 -0.328
N(CH3)3 Trimethylamine 6.839 7.076 -0.237
CO Carbon monoxide 1.760 1.953 -0.193
He Helium atom 0.046 0.208 -0.163
H2+ Hydrogen cation 0.354 0.469 -0.116
SiF4 Silicon tetrafluoride 2.761 2.697 0.064