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-pVTZ

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 7.039 8.749 -1.710
PCl3 Phosphorus trichloride 9.119 10.634 -1.515
Cl2 Chlorine diatomic 3.418 4.610 -1.192
Cl2 Chlorine diatomic 3.418 4.610 -1.192
Na Sodium atom 22.930 24.110 -1.180
Br2 Bromine diatomic 5.323 6.431 -1.108
BrCN Cyanogen bromide 4.794 5.824 -1.029
HBr hydrogen bromide 2.629 3.616 -0.986
CH3Br methyl bromide 4.626 5.610 -0.984
CCl4 Carbon tetrachloride 9.032 10.002 -0.971
PF3 Phosphorus trifluoride 3.445 4.414 -0.969
CH2F2 Methane, difluoro- 2.353 3.200 -0.847
H2S Hydrogen sulfide 2.834 3.631 -0.797
H2S Hydrogen sulfide 2.834 3.631 -0.797
CH3SCH3 Dimethyl sulfide 6.775 7.550 -0.776
CF3Cl Methane, chlorotrifluoro- 3.966 4.740 -0.775
CF2Cl2 difluorodichloromethane 5.608 6.370 -0.763
HCl Hydrogen chloride 1.800 2.515 -0.715
CH3Cl Methyl chloride 3.722 4.416 -0.694
NO2 Nitrogen dioxide 2.242 2.910 -0.669
NO2 Nitrogen dioxide 2.242 2.910 -0.669
C5H5N Pyridine 8.831 9.493 -0.662
CFCl3 Trichloromonofluoromethane 7.307 7.931 -0.624
SO2 Sulfur dioxide 3.277 3.882 -0.605
C2H2 Acetylene 2.917 3.487 -0.570
N2O Nitrous oxide 2.436 2.998 -0.562
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
C2N2 Cyanogen 4.549 5.015 -0.465
PF5 Phosphorus pentafluoride 3.519 3.948 -0.428
O2 Oxygen diatomic 1.137 1.562 -0.425
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
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
HCN Hydrogen cyanide 2.200 2.593 -0.393
NO Nitric oxide 1.307 1.698 -0.391
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
N2 Nitrogen diatomic 1.463 1.710 -0.247
CH3NH2 methyl amine 3.519 3.754 -0.235
CH3NH2 methyl amine 3.519 3.754 -0.235
CO Carbon monoxide 1.728 1.953 -0.225
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 4.046 4.237 -0.191
PH3 Phosphine 4.046 4.237 -0.191
CH3OH Methyl alcohol 2.897 3.081 -0.184
CH3OH Methyl alcohol 2.897 3.081 -0.183
H2 Hydrogen diatomic 0.613 0.787 -0.174
H2 Hydrogen diatomic 0.613 0.787 -0.174
SiH4 Silane 4.606 4.777 -0.171
D2 Deuterium diatomic 0.613 0.783 -0.170
CH4 Methane 2.327 2.448 -0.121
CH4 Methane 2.328 2.448 -0.120
C2H6 Ethane 4.113 4.226 -0.113
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
CO Carbon monoxide 1.990 1.953 0.037
CH3CHO Acetaldehyde 4.321 4.278 0.043
CH3NHCH3 Dimethylamine 5.494 5.447 0.046
HD Deuterium hydride 0.853 0.791 0.062
C3H8 Propane 6.019 5.921 0.097
CH3CH2CH2CH3 Butane 7.806 7.688 0.118
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
SiF4 Silicon tetrafluoride 3.099 2.697 0.402
N(CH3)3 Trimethylamine 7.492 7.076 0.416
C8H18 Octane 15.498 14.922 0.575
Be Beryllium atom 6.354 5.600 0.754