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 LSDA/cc-pVDZ

species name calculated experimental difference
NaLi lithium sodium 31.366 39.999 -8.633
PCl3 Phosphorus trichloride 7.721 10.634 -2.912
CS2 Carbon disulfide 5.959 8.749 -2.790
CCl4 Carbon tetrachloride 7.455 10.002 -2.547
Br2 Bromine diatomic 4.053 6.431 -2.378
Cl2 Chlorine diatomic 2.597 4.610 -2.013
Cl2 Chlorine diatomic 2.597 4.610 -2.013
CFCl3 Trichloromonofluoromethane 5.958 7.931 -1.973
BrCN Cyanogen bromide 3.931 5.824 -1.893
CF2Cl2 difluorodichloromethane 4.501 6.370 -1.870
CH3Br methyl bromide 3.766 5.610 -1.844
HBr hydrogen bromide 1.924 3.616 -1.691
CF3Cl Methane, chlorotrifluoro- 3.127 4.740 -1.614
CH3SCH3 Dimethyl sulfide 5.970 7.550 -1.580
PF3 Phosphorus trifluoride 2.941 4.414 -1.474
C6H5F Fluorobenzene 8.731 10.200 -1.469
C5H5N Pyridine 8.026 9.493 -1.468
H2S Hydrogen sulfide 2.275 3.631 -1.356
H2S Hydrogen sulfide 2.275 3.631 -1.356
CH3Cl Methyl chloride 3.093 4.416 -1.323
HCl Hydrogen chloride 1.303 2.515 -1.212
CH2F2 Methane, difluoro- 1.989 3.200 -1.211
SO2 Sulfur dioxide 2.763 3.882 -1.119
C2H2 Acetylene 2.420 3.487 -1.066
NO2 Nitrogen dioxide 1.844 2.910 -1.066
C2N2 Cyanogen 3.964 5.015 -1.051
C2N2 Cyanogen 3.964 5.015 -1.051
PF5 Phosphorus pentafluoride 2.969 3.948 -0.979
N2O Nitrous oxide 2.058 2.998 -0.940
N2O Nitrous oxide 2.058 2.998 -0.940
CF4 Carbon tetrafluoride 1.889 2.824 -0.936
C2H4 Ethylene 3.255 4.188 -0.933
C3H6 Cyclopropane 4.760 5.640 -0.880
CH3CH2OH Ethanol 4.310 5.112 -0.802
CH3OCH3 Dimethyl ether 4.385 5.160 -0.775
CH2CCH2 allene 4.920 5.690 -0.770
HCOOH Formic acid 2.564 3.319 -0.756
NH3 Ammonia 1.351 2.103 -0.752
NH3 Ammonia 1.351 2.103 -0.752
HCN Hydrogen cyanide 1.858 2.593 -0.735
HCN Hydrogen cyanide 1.858 2.593 -0.735
H2O Water 0.810 1.501 -0.691
H2O Water 0.810 1.501 -0.691
H2CO Formaldehyde 2.092 2.770 -0.678
O2 Oxygen diatomic 0.893 1.562 -0.669
O2 Oxygen diatomic 0.893 1.562 -0.669
CO2 Carbon dioxide 1.841 2.507 -0.666
CH3NH2 methyl amine 3.092 3.754 -0.661
CH3NH2 methyl amine 3.092 3.754 -0.661
C7H16 heptane 12.627 13.288 -0.660
PH3 Phosphine 3.577 4.237 -0.659
PH3 Phosphine 3.577 4.237 -0.659
NO Nitric oxide 1.053 1.698 -0.645
NO Nitric oxide 1.053 1.698 -0.645
C6H14 Hexane 10.831 11.447 -0.616
CH3COCH3 Acetone 5.504 6.096 -0.593
CH3OH Methyl alcohol 2.531 3.081 -0.549
CH3OH Methyl alcohol 2.532 3.081 -0.549
C2H6 Ethane 3.682 4.226 -0.544
C5H12 Pentane 9.045 9.579 -0.534
SiH4 Silane 4.251 4.777 -0.527
CH3F Methyl fluoride 2.020 2.540 -0.520
CO Carbon monoxide 1.461 1.953 -0.492
CO Carbon monoxide 1.461 1.953 -0.492
C8H18 Octane 14.434 14.922 -0.489
N2 Nitrogen diatomic 1.232 1.710 -0.478
CH3NHCH3 Dimethylamine 4.975 5.447 -0.472
CH3CH2CH2CH3 Butane 7.223 7.688 -0.465
C2H6 Ethane 3.763 4.226 -0.463
CH4 Methane 2.038 2.448 -0.410
CH4 Methane 2.038 2.448 -0.410
CH3CH2CH2CH3 Butane 7.279 7.688 -0.409
C3H8 Propane 5.524 5.921 -0.397
CH3CHO Acetaldehyde 3.885 4.278 -0.394
HD Deuterium hydride 0.478 0.791 -0.313
H2 Hydrogen diatomic 0.478 0.787 -0.309
H2 Hydrogen diatomic 0.478 0.787 -0.309
D2 Deuterium diatomic 0.478 0.783 -0.305
N(CH3)3 Trimethylamine 6.842 7.076 -0.234
H2+ Hydrogen cation 0.367 0.469 -0.103
SiF4 Silicon tetrafluoride 2.690 2.697 -0.007
Be Beryllium atom 6.286 5.600 0.686
Be Beryllium atom 6.286 5.600 0.686