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/cc-pV(T+d)Z

species name calculated experimental difference
NaLi lithium sodium 33.052 39.999 -6.948
Li Lithium atom 20.908 24.330 -3.422
CS2 Carbon disulfide 7.040 8.749 -1.708
Si Silicon atom 4.109 5.380 -1.271
Na Sodium atom 22.930 24.110 -1.180
Cl2 Chlorine diatomic 3.442 4.610 -1.168
Cl2 Chlorine diatomic 3.442 4.610 -1.168
S Sulfur atom 1.880 2.900 -1.020
CH2F2 Methane, difluoro- 2.353 3.200 -0.847
Cl Chlorine atom 1.353 2.180 -0.827
H2S Hydrogen sulfide 2.829 3.631 -0.802
H2S Hydrogen sulfide 2.829 3.631 -0.802
HCl Hydrogen chloride 1.818 2.515 -0.696
HCl Hydrogen chloride 1.818 2.515 -0.696
CH3Cl Methyl chloride 3.738 4.416 -0.678
NO2 Nitrogen dioxide 2.242 2.910 -0.669
C5H5N Pyridine 8.831 9.493 -0.662
SO2 Sulfur dioxide 3.232 3.882 -0.651
C2H2 Acetylene 2.917 3.487 -0.570
N2O Nitrous oxide 2.436 2.998 -0.562
C2H4 Ethylene 3.659 4.188 -0.529
C2N2 Cyanogen 4.549 5.015 -0.465
O2 Oxygen diatomic 1.137 1.562 -0.425
H2O Water 1.093 1.501 -0.408
NH3 Ammonia 1.698 2.103 -0.405
C3H6 Cyclopropane 5.236 5.640 -0.404
HCN Hydrogen cyanide 2.200 2.593 -0.393
NO Nitric oxide 1.307 1.698 -0.391
CF4 Carbon tetrafluoride 2.443 2.824 -0.382
H2CO Formaldehyde 2.388 2.770 -0.382
CH3CH2OH Ethanol 4.780 5.112 -0.333
HCOOH Formic acid 2.998 3.319 -0.321
CO2 Carbon dioxide 2.213 2.507 -0.294
CH3OCH3 Dimethyl ether 4.868 5.160 -0.292
N2 Nitrogen diatomic 1.463 1.710 -0.247
CH3NH2 methyl amine 3.519 3.754 -0.235
CO Carbon monoxide 1.728 1.953 -0.225
CH3F Methyl fluoride 2.317 2.540 -0.223
CH2CCH2 allene 5.475 5.690 -0.215
PH3 Phosphine 4.033 4.237 -0.204
CH3OH Methyl alcohol 2.897 3.081 -0.183
HD Deuterium hydride 0.613 0.791 -0.178
H2 Hydrogen diatomic 0.613 0.787 -0.174
D2 Deuterium diatomic 0.613 0.783 -0.170
CH4 Methane 2.327 2.448 -0.121
C2H6 Ethane 4.160 4.226 -0.066
H2+ Hydrogen cation 0.411 0.469 -0.058
CH3COCH3 Acetone 6.100 6.096 0.003
CH3CHO Acetaldehyde 4.321 4.278 0.043
CH3NHCH3 Dimethylamine 5.494 5.447 0.046
C3H8 Propane 6.019 5.921 0.097
C5H12 Pentane 9.758 9.579 0.179
CH3CH2CH2CH3 Butane 7.881 7.688 0.193
C6H14 Hexane 11.659 11.447 0.212
C7H16 heptane 13.570 13.288 0.282
N(CH3)3 Trimethylamine 7.492 7.076 0.416
Be Beryllium atom 6.354 5.600 0.754