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/STO-3G

species name calculated experimental difference
NaLi lithium sodium 9.117 39.999 -30.883
C8H18 Octane 6.512 14.922 -8.410
C7H16 heptane 5.682 13.288 -7.605
PCl3 Phosphorus trichloride 3.931 10.634 -6.702
C6H14 Hexane 4.856 11.447 -6.591
CCl4 Carbon tetrachloride 3.572 10.002 -6.430
CS2 Carbon disulfide 2.766 8.749 -5.982
C5H12 Pentane 4.033 9.579 -5.546
C6H5F Fluorobenzene 4.885 10.200 -5.315
C5H5N Pyridine 4.397 9.493 -5.097
CFCl3 Trichloromonofluoromethane 2.932 7.931 -4.999
CH3SCH3 Dimethyl sulfide 2.634 7.550 -4.916
CH3CH2CH2CH3 Butane 3.198 7.688 -4.490
CH3CH2CH2CH3 Butane 3.217 7.688 -4.471
CF2Cl2 difluorodichloromethane 2.262 6.370 -4.109
N(CH3)3 Trimethylamine 3.021 7.076 -4.055
CH3COCH3 Acetone 2.566 6.096 -3.530
C3H8 Propane 2.408 5.921 -3.513
C3H6 Cyclopropane 2.231 5.640 -3.409
SiH4 Silane 1.402 4.777 -3.376
Cl2 Chlorine diatomic 1.290 4.610 -3.321
Cl2 Chlorine diatomic 1.290 4.610 -3.320
CH3NHCH3 Dimethylamine 2.218 5.447 -3.230
CH3OCH3 Dimethyl ether 1.997 5.160 -3.163
CF3Cl Methane, chlorotrifluoro- 1.602 4.740 -3.139
CH3CH2OH Ethanol 1.992 5.112 -3.121
CH3Cl Methyl chloride 1.337 4.416 -3.079
C2N2 Cyanogen 1.996 5.015 -3.019
C2N2 Cyanogen 1.996 5.015 -3.019
CH2CCH2 allene 2.693 5.690 -2.997
PF3 Phosphorus trifluoride 1.462 4.414 -2.953
PH3 Phosphine 1.315 4.237 -2.922
PH3 Phosphine 1.315 4.237 -2.922
BrCN Cyanogen bromide 2.917 5.824 -2.907
CH3Br methyl bromide 2.782 5.610 -2.828
H2S Hydrogen sulfide 0.846 3.631 -2.784
H2S Hydrogen sulfide 0.846 3.631 -2.784
C2H6 Ethane 1.601 4.226 -2.625
C2H6 Ethane 1.616 4.226 -2.610
C2H4 Ethylene 1.591 4.188 -2.596
Br2 Bromine diatomic 3.904 6.431 -2.527
CH3CHO Acetaldehyde 1.758 4.278 -2.520
C2H2 Acetylene 1.065 3.487 -2.422
CH3NH2 methyl amine 1.413 3.754 -2.341
CH3NH2 methyl amine 1.413 3.754 -2.341
PF5 Phosphorus pentafluoride 1.667 3.948 -2.281
CH2F2 Methane, difluoro- 0.978 3.200 -2.222
HCl Hydrogen chloride 0.419 2.515 -2.096
HCOOH Formic acid 1.275 3.319 -2.044
SO2 Sulfur dioxide 1.854 3.882 -2.028
CH3OH Methyl alcohol 1.183 3.081 -1.898
CH3OH Methyl alcohol 1.184 3.081 -1.897
H2CO Formaldehyde 0.941 2.770 -1.829
H2CO Formaldehyde 0.941 2.770 -1.828
CF4 Carbon tetrafluoride 1.003 2.824 -1.821
NO2 Nitrogen dioxide 1.092 2.910 -1.818
N2O Nitrous oxide 1.207 2.998 -1.791
N2O Nitrous oxide 1.207 2.998 -1.791
HBr hydrogen bromide 1.872 3.616 -1.744
HCN Hydrogen cyanide 0.865 2.593 -1.728
HCN Hydrogen cyanide 0.865 2.593 -1.728
CH3F Methyl fluoride 0.916 2.540 -1.624
CH4 Methane 0.825 2.448 -1.623
CH4 Methane 0.825 2.448 -1.623
CO2 Carbon dioxide 0.976 2.507 -1.532
NH3 Ammonia 0.620 2.103 -1.483
NH3 Ammonia 0.620 2.103 -1.483
SiF4 Silicon tetrafluoride 1.217 2.697 -1.480
CO Carbon monoxide 0.512 1.953 -1.441
CO Carbon monoxide 0.667 1.953 -1.286
CO Carbon monoxide 0.667 1.953 -1.286
NO Nitric oxide 0.513 1.698 -1.185
NO Nitric oxide 0.513 1.698 -1.185
O2 Oxygen diatomic 0.445 1.562 -1.117
H2O Water 0.401 1.501 -1.101
N2 Nitrogen diatomic 0.613 1.710 -1.097
N2 Nitrogen diatomic 0.613 1.710 -1.097
O2 Oxygen diatomic 0.531 1.562 -1.031
O2 Oxygen diatomic 0.531 1.562 -1.031