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 B3PW91/6-31G(2df,p)

species name calculated experimental difference
NaLi lithium sodium 33.414 39.999 -6.585
PCl3 Phosphorus trichloride 8.637 10.634 -1.997
CS2 Carbon disulfide 6.815 8.749 -1.934
C5H5N Pyridine 7.868 9.493 -1.625
C7H16 heptane 11.764 13.288 -1.524
CH3SCH3 Dimethyl sulfide 6.030 7.550 -1.520
C8H18 Octane 13.449 14.922 -1.473
CCl4 Carbon tetrachloride 8.563 10.002 -1.439
C6H14 Hexane 10.092 11.447 -1.355
Cl2 Chlorine diatomic 3.417 4.610 -1.193
Cl2 Chlorine diatomic 3.417 4.610 -1.193
C5H12 Pentane 8.429 9.579 -1.149
PF3 Phosphorus trifluoride 3.300 4.414 -1.114
BrCN Cyanogen bromide 4.740 5.824 -1.084
C3H6 Cyclopropane 4.577 5.640 -1.063
C2H2 Acetylene 2.430 3.487 -1.057
H2S Hydrogen sulfide 2.600 3.631 -1.031
H2S Hydrogen sulfide 2.600 3.631 -1.031
C2H4 Ethylene 3.178 4.188 -1.010
CH2F2 Methane, difluoro- 2.192 3.200 -1.008
CH3Br methyl bromide 4.605 5.610 -1.005
SiH4 Silane 3.780 4.777 -0.997
CH3Cl Methyl chloride 3.419 4.416 -0.997
CH3OCH3 Dimethyl ether 4.171 5.160 -0.988
CH3CH2OH Ethanol 4.132 5.112 -0.980
CF2Cl2 difluorodichloromethane 5.395 6.370 -0.975
CH3CH2CH2CH3 Butane 6.737 7.688 -0.950
CFCl3 Trichloromonofluoromethane 6.992 7.931 -0.939
CF3Cl Methane, chlorotrifluoro- 3.830 4.740 -0.910
CH3CH2CH2CH3 Butane 6.787 7.688 -0.901
C2N2 Cyanogen 4.132 5.015 -0.882
C2N2 Cyanogen 4.132 5.015 -0.882
CH2CCH2 allene 4.832 5.690 -0.858
CH3COCH3 Acetone 5.274 6.096 -0.823
SO2 Sulfur dioxide 3.068 3.882 -0.814
HCl Hydrogen chloride 1.718 2.515 -0.797
PH3 Phosphine 3.459 4.237 -0.777
PH3 Phosphine 3.459 4.237 -0.777
CH3NHCH3 Dimethylamine 4.672 5.447 -0.775
C3H8 Propane 5.161 5.921 -0.760
CH3NH2 methyl amine 3.004 3.754 -0.749
CH3NH2 methyl amine 3.004 3.754 -0.749
N(CH3)3 Trimethylamine 6.329 7.076 -0.747
NO2 Nitrogen dioxide 2.187 2.910 -0.724
C2H6 Ethane 3.512 4.226 -0.715
NH3 Ammonia 1.396 2.103 -0.707
NH3 Ammonia 1.396 2.103 -0.707
HCOOH Formic acid 2.635 3.319 -0.684
C2H6 Ethane 3.560 4.226 -0.666
H2CO Formaldehyde 2.110 2.770 -0.659
HCN Hydrogen cyanide 1.935 2.593 -0.659
HCN Hydrogen cyanide 1.935 2.593 -0.659
HBr hydrogen bromide 2.963 3.616 -0.653
Br2 Bromine diatomic 5.786 6.431 -0.645
PF5 Phosphorus pentafluoride 3.336 3.948 -0.611
N2O Nitrous oxide 2.400 2.998 -0.598
N2O Nitrous oxide 2.400 2.998 -0.598
H2O Water 0.931 1.501 -0.570
CH3OH Methyl alcohol 2.517 3.081 -0.564
CH3OH Methyl alcohol 2.517 3.081 -0.564
CH3CHO Acetaldehyde 3.731 4.278 -0.547
CH4 Methane 1.968 2.448 -0.480
CH4 Methane 1.968 2.448 -0.480
CF4 Carbon tetrafluoride 2.367 2.824 -0.458
CH3F Methyl fluoride 2.088 2.540 -0.452
CO2 Carbon dioxide 2.068 2.507 -0.440
O2 Oxygen diatomic 1.134 1.562 -0.428
HD Deuterium hydride 0.376 0.791 -0.414
NO Nitric oxide 1.287 1.698 -0.412
NO Nitric oxide 1.287 1.698 -0.412
H2 Hydrogen diatomic 0.376 0.787 -0.411
H2 Hydrogen diatomic 0.376 0.787 -0.411
D2 Deuterium diatomic 0.376 0.783 -0.407
CO Carbon monoxide 1.553 1.953 -0.400
CO Carbon monoxide 1.553 1.953 -0.400
O2 Oxygen diatomic 1.192 1.562 -0.370
O2 Oxygen diatomic 1.192 1.562 -0.370
N2 Nitrogen diatomic 1.407 1.710 -0.303
N2 Nitrogen diatomic 1.407 1.710 -0.303
CO Carbon monoxide 1.731 1.953 -0.222
H2+ Hydrogen cation 0.310 0.469 -0.160
SiF4 Silicon tetrafluoride 2.907 2.697 0.210