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/6-311+G(3df,2p)

species name calculated experimental difference
CS2 Carbon disulfide 8.119 8.749 -0.630
CH2F2 Methane, difluoro- 2.709 3.200 -0.491
PF3 Phosphorus trifluoride 4.039 4.414 -0.375
H Hydrogen atom 0.298 0.667 -0.368
HD Deuterium hydride 0.619 0.791 -0.171
H2 Hydrogen diatomic 0.619 0.787 -0.168
H2 Hydrogen diatomic 0.619 0.787 -0.168
H2O Water 1.335 1.501 -0.166
HBr hydrogen bromide 3.451 3.616 -0.165
D2 Deuterium diatomic 0.619 0.783 -0.164
Cl2 Chlorine diatomic 4.471 4.610 -0.139
Cl2 Chlorine diatomic 4.471 4.610 -0.139
NO2 Nitrogen dioxide 2.773 2.910 -0.137
C3H6 Cyclopropane 5.506 5.640 -0.134
H2S Hydrogen sulfide 3.497 3.631 -0.134
H2S Hydrogen sulfide 3.497 3.631 -0.134
H2CO Formaldehyde 2.653 2.770 -0.117
N2O Nitrous oxide 2.894 2.998 -0.104
N2O Nitrous oxide 2.894 2.998 -0.104
CH3SCH3 Dimethyl sulfide 7.450 7.550 -0.100
Cl Chlorine atom 2.087 2.180 -0.093
O Oxygen atom 0.712 0.802 -0.090
F Fluorine atom 0.475 0.557 -0.082
C2H4 Ethylene 4.113 4.188 -0.075
NH3 Ammonia 2.044 2.103 -0.059
NH3 Ammonia 2.044 2.103 -0.059
HCl Hydrogen chloride 2.461 2.515 -0.054
O2 Oxygen diatomic 1.513 1.562 -0.049
O2 Oxygen diatomic 1.513 1.562 -0.049
HCN Hydrogen cyanide 2.558 2.593 -0.035
HCN Hydrogen cyanide 2.558 2.593 -0.035
C2H2 Acetylene 3.456 3.487 -0.031
Br Bromine atom 3.020 3.050 -0.030
SO2 Sulfur dioxide 3.856 3.882 -0.026
PCl3 Phosphorus trichloride 10.615 10.634 -0.019
CH3CH2OH Ethanol 5.101 5.112 -0.011
CH3OCH3 Dimethyl ether 5.160 5.160 0.000
N Nitrogen atom 1.103 1.100 0.003
CH3F Methyl fluoride 2.548 2.540 0.009
NO Nitric oxide 1.708 1.698 0.009
NO Nitric oxide 1.708 1.698 0.009
SiH4 Silane 4.789 4.777 0.011
CO Carbon monoxide 2.004 1.953 0.051
CO Carbon monoxide 2.004 1.953 0.051
CH4 Methane 2.499 2.448 0.051
CH4 Methane 2.499 2.448 0.051
N2 Nitrogen diatomic 1.782 1.710 0.072
N2 Nitrogen diatomic 1.782 1.710 0.072
CO2 Carbon dioxide 2.585 2.507 0.078
C2N2 Cyanogen 5.101 5.015 0.086
C2N2 Cyanogen 5.101 5.015 0.086
C2H6 Ethane 4.317 4.226 0.091
CH3OH Methyl alcohol 3.184 3.081 0.103
CF3Cl Methane, chlorotrifluoro- 4.861 4.740 0.121
CH3NH2 methyl amine 3.878 3.754 0.124
CH3NH2 methyl amine 3.878 3.754 0.124
HCOOH Formic acid 3.465 3.319 0.146
C5H5N Pyridine 9.648 9.493 0.155
CF4 Carbon tetrafluoride 2.995 2.824 0.170
PF5 Phosphorus pentafluoride 4.123 3.948 0.175
C6H5F Fluorobenzene 10.497 10.200 0.297
C3H8 Propane 6.226 5.921 0.304
CH3NHCH3 Dimethylamine 5.875 5.447 0.428
CH3CHO Acetaldehyde 4.707 4.278 0.429
CH2CCH2 allene 6.129 5.690 0.439
CF2Cl2 difluorodichloromethane 6.822 6.370 0.451
CH3CH2CH2CH3 Butane 8.143 7.688 0.455
CH3COCH3 Acetone 6.565 6.096 0.469
C5H12 Pentane 10.071 9.579 0.493
C6H14 Hexane 12.023 11.447 0.576
CCl4 Carbon tetrachloride 10.770 10.002 0.768
SiF4 Silicon tetrafluoride 3.568 2.697 0.871
CFCl3 Trichloromonofluoromethane 8.803 7.931 0.872
N(CH3)3 Trimethylamine 7.965 7.076 0.889