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 B2PLYP/6-31G*

species name calculated experimental difference
NaLi lithium sodium 31.831 39.999 -8.169
Li Lithium atom 20.531 24.330 -3.799
PCl3 Phosphorus trichloride 7.571 10.634 -3.063
PCl3 Phosphorus trichloride 7.571 10.634 -3.062
CCl4 Carbon tetrachloride 7.287 10.002 -2.715
CS2 Carbon disulfide 6.322 8.749 -2.427
C8H18 Octane 12.767 14.922 -2.156
C7H16 heptane 11.168 13.288 -2.119
C6H5F Fluorobenzene 8.083 10.200 -2.117
C5H5N Pyridine 7.411 9.493 -2.083
CH3SCH3 Dimethyl sulfide 5.548 7.550 -2.002
CH3SCH3 Dimethyl sulfide 5.549 7.550 -2.001
CFCl3 Trichloromonofluoromethane 5.937 7.931 -1.994
Cl2 Chlorine diatomic 2.706 4.610 -1.904
C6H14 Hexane 9.578 11.447 -1.869
CF2Cl2 difluorodichloromethane 4.562 6.370 -1.808
CF2Cl2 difluorodichloromethane 4.564 6.370 -1.807
BrCN Cyanogen bromide 4.080 5.824 -1.744
Br2 Bromine diatomic 4.710 6.431 -1.721
CH3Br methyl bromide 3.905 5.610 -1.705
CH3Br methyl bromide 3.906 5.610 -1.704
C5H12 Pentane 8.000 9.579 -1.579
SiH4 Silane 3.249 4.777 -1.528
CF3Cl Methane, chlorotrifluoro- 3.227 4.740 -1.514
H2S Hydrogen sulfide 2.148 3.631 -1.483
H2S Hydrogen sulfide 2.149 3.631 -1.481
CH3Cl Methyl chloride 2.949 4.416 -1.467
CH3Cl Methyl chloride 2.951 4.416 -1.465
PF3 Phosphorus trifluoride 2.961 4.414 -1.453
PF3 Phosphorus trifluoride 2.961 4.414 -1.453
HBr hydrogen bromide 2.198 3.616 -1.418
C3H6 Cyclopropane 4.338 5.640 -1.302
CH3CH2CH2CH3 Butane 6.390 7.688 -1.297
CH3OCH3 Dimethyl ether 3.872 5.160 -1.288
CH3OCH3 Dimethyl ether 3.872 5.160 -1.287
CH2F2 Methane, difluoro- 1.924 3.200 -1.276
CH2F2 Methane, difluoro- 1.924 3.200 -1.276
HCl Hydrogen chloride 1.251 2.515 -1.264
CH3CH2OH Ethanol 3.853 5.112 -1.259
CH3CH2OH Ethanol 3.854 5.112 -1.259
CH2CCH2 allene 4.459 5.690 -1.231
PH3 Phosphine 3.006 4.237 -1.231
PH3 Phosphine 3.006 4.237 -1.231
C2N2 Cyanogen 3.814 5.015 -1.201
CH3COCH3 Acetone 4.958 6.096 -1.138
N(CH3)3 Trimethylamine 5.950 7.076 -1.126
N(CH3)3 Trimethylamine 5.950 7.076 -1.125
B Boron atom 1.953 3.030 -1.077
CH3NHCH3 Dimethylamine 4.378 5.447 -1.069
CH3NHCH3 Dimethylamine 4.378 5.447 -1.069
Ar Argon atom 0.601 1.664 -1.063
C3H8 Propane 4.890 5.921 -1.031
C3H8 Propane 4.892 5.921 -1.030
PF5 Phosphorus pentafluoride 2.932 3.948 -1.016
CH3NH2 methyl amine 2.782 3.754 -0.971
CH3NH2 methyl amine 2.782 3.754 -0.971
SO2 Sulfur dioxide 2.927 3.882 -0.955
CH3COCH3 Acetone 5.146 6.096 -0.950
NO2 Nitrogen dioxide 1.994 2.910 -0.916
HCOOH Formic acid 2.411 3.319 -0.909
HCOOH Formic acid 2.411 3.319 -0.909
NH3 Ammonia 1.211 2.103 -0.892
NH3 Ammonia 1.211 2.103 -0.892
C2H6 Ethane 3.357 4.226 -0.869
HCN Hydrogen cyanide 1.732 2.593 -0.861
H2CO Formaldehyde 1.923 2.770 -0.846
H2CO Formaldehyde 1.923 2.770 -0.846
N2O Nitrous oxide 2.171 2.998 -0.827
N2O Nitrous oxide 2.171 2.998 -0.827
CF4 Carbon tetrafluoride 2.004 2.824 -0.820
CH3CHO Acetaldehyde 3.481 4.278 -0.797
CH3CHO Acetaldehyde 3.481 4.278 -0.797
C Carbon atom 0.971 1.760 -0.789
CH3OH Methyl alcohol 2.296 3.081 -0.785
CH3OH Methyl alcohol 2.296 3.081 -0.785
H2O Water 0.761 1.501 -0.740
H2O Water 0.761 1.501 -0.740
CH3F Methyl fluoride 1.875 2.540 -0.665
CH3F Methyl fluoride 1.875 2.540 -0.665
CH4 Methane 1.814 2.448 -0.634
CO2 Carbon dioxide 1.892 2.507 -0.615
O2 Oxygen diatomic 0.962 1.562 -0.600
NO Nitric oxide 1.131 1.698 -0.567
NO Nitric oxide 1.131 1.698 -0.567
O2 Oxygen diatomic 1.025 1.562 -0.537
CO Carbon monoxide 1.420 1.953 -0.533
N Nitrogen atom 0.587 1.100 -0.513
O Oxygen atom 0.350 0.802 -0.452
N2 Nitrogen diatomic 1.264 1.710 -0.446
Be Beryllium atom 5.174 5.600 -0.426
SiF4 Silicon tetrafluoride 2.473 2.697 -0.224