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

species name calculated experimental difference
NaLi lithium sodium 34.347 39.999 -5.652
PCl3 Phosphorus trichloride 8.174 10.634 -2.459
C8H18 Octane 12.740 14.922 -2.183
C7H16 heptane 11.163 13.288 -2.125
C5H5N Pyridine 7.558 9.493 -1.936
CS2 Carbon disulfide 6.835 8.749 -1.914
CCl4 Carbon tetrachloride 8.139 10.002 -1.864
C6H14 Hexane 9.594 11.447 -1.853
CH3SCH3 Dimethyl sulfide 5.847 7.550 -1.703
C5H12 Pentane 8.034 9.579 -1.545
PF3 Phosphorus trifluoride 3.000 4.414 -1.415
CFCl3 Trichloromonofluoromethane 6.607 7.931 -1.324
CF2Cl2 difluorodichloromethane 5.053 6.370 -1.317
BrCN Cyanogen bromide 4.512 5.824 -1.311
SiH4 Silane 3.512 4.777 -1.265
CH3OCH3 Dimethyl ether 3.900 5.160 -1.260
CH3CH2CH2CH3 Butane 6.453 7.688 -1.235
CH3CH2OH Ethanol 3.900 5.112 -1.212
CF3Cl Methane, chlorotrifluoro- 3.530 4.740 -1.210
CH3CH2CH2CH3 Butane 6.490 7.688 -1.197
C3H6 Cyclopropane 4.446 5.640 -1.194
CH2F2 Methane, difluoro- 2.010 3.200 -1.190
Cl2 Chlorine diatomic 3.429 4.610 -1.181
Cl2 Chlorine diatomic 3.429 4.610 -1.181
N(CH3)3 Trimethylamine 5.922 7.076 -1.154
C2N2 Cyanogen 3.864 5.015 -1.151
C2N2 Cyanogen 3.864 5.015 -1.151
CH3COCH3 Acetone 4.964 6.096 -1.132
CH3Br methyl bromide 4.516 5.610 -1.094
C2H2 Acetylene 2.394 3.487 -1.093
H2S Hydrogen sulfide 2.550 3.631 -1.080
H2S Hydrogen sulfide 2.550 3.631 -1.080
PF5 Phosphorus pentafluoride 2.877 3.948 -1.071
CH3Cl Methyl chloride 3.358 4.416 -1.058
SO2 Sulfur dioxide 2.835 3.882 -1.047
CH3NHCH3 Dimethylamine 4.400 5.447 -1.047
C2H4 Ethylene 3.161 4.188 -1.027
C3H8 Propane 4.960 5.921 -0.962
HCOOH Formic acid 2.389 3.319 -0.930
CH3NH2 methyl amine 2.853 3.754 -0.900
CH3NH2 methyl amine 2.853 3.754 -0.900
CH2CCH2 allene 4.801 5.690 -0.889
PH3 Phosphine 3.367 4.237 -0.870
PH3 Phosphine 3.367 4.237 -0.870
HCl Hydrogen chloride 1.689 2.515 -0.826
C2H6 Ethane 3.412 4.226 -0.815
NO2 Nitrogen dioxide 2.124 2.910 -0.786
NO2 Nitrogen dioxide 2.124 2.910 -0.786
N2O Nitrous oxide 2.214 2.998 -0.784
N2O Nitrous oxide 2.214 2.998 -0.784
NH3 Ammonia 1.319 2.103 -0.784
NH3 Ammonia 1.319 2.103 -0.784
C2H6 Ethane 3.445 4.226 -0.781
H2CO Formaldehyde 1.990 2.770 -0.780
H2CO Formaldehyde 1.990 2.770 -0.780
CH3CHO Acetaldehyde 3.504 4.278 -0.774
HBr hydrogen bromide 2.881 3.616 -0.734
CF4 Carbon tetrafluoride 2.113 2.824 -0.712
CH3OH Methyl alcohol 2.370 3.081 -0.710
CH3OH Methyl alcohol 2.370 3.081 -0.710
HCN Hydrogen cyanide 1.885 2.593 -0.708
HCN Hydrogen cyanide 1.885 2.593 -0.708
Br2 Bromine diatomic 5.723 6.431 -0.708
H2O Water 0.870 1.501 -0.631
CO2 Carbon dioxide 1.913 2.507 -0.594
CH3F Methyl fluoride 1.968 2.540 -0.572
CH4 Methane 1.918 2.448 -0.530
CH4 Methane 1.919 2.448 -0.529
CO Carbon monoxide 1.484 1.953 -0.469
CO Carbon monoxide 1.484 1.953 -0.469
CO Carbon monoxide 1.511 1.953 -0.442
NO Nitric oxide 1.257 1.698 -0.441
NO Nitric oxide 1.257 1.698 -0.441
O2 Oxygen diatomic 1.131 1.562 -0.430
HD Deuterium hydride 0.368 0.791 -0.423
H2 Hydrogen diatomic 0.368 0.787 -0.420
H2 Hydrogen diatomic 0.368 0.787 -0.420
D2 Deuterium diatomic 0.368 0.783 -0.415
N2 Nitrogen diatomic 1.369 1.710 -0.341
N2 Nitrogen diatomic 1.369 1.710 -0.341
O2 Oxygen diatomic 1.245 1.562 -0.317
O2 Oxygen diatomic 1.245 1.562 -0.317
SiF4 Silicon tetrafluoride 2.481 2.697 -0.216
H2+ Hydrogen cation 0.303 0.469 -0.166