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 LSDA/6-31G*

species name calculated experimental difference
NaLi lithium sodium 30.901 39.999 -9.099
PCl3 Phosphorus trichloride 7.813 10.634 -2.821
CS2 Carbon disulfide 6.206 8.749 -2.543
CCl4 Carbon tetrachloride 7.519 10.002 -2.483
Cl2 Chlorine diatomic 2.642 4.610 -1.968
Cl2 Chlorine diatomic 2.642 4.610 -1.968
C6H5F Fluorobenzene 8.285 10.200 -1.915
C5H5N Pyridine 7.589 9.493 -1.904
CH3SCH3 Dimethyl sulfide 5.717 7.550 -1.833
CFCl3 Trichloromonofluoromethane 6.111 7.931 -1.820
Br2 Bromine diatomic 4.615 6.431 -1.816
CF2Cl2 difluorodichloromethane 4.684 6.370 -1.686
CH3Br methyl bromide 3.928 5.610 -1.682
BrCN Cyanogen bromide 4.166 5.824 -1.657
C7H16 heptane 11.718 13.288 -1.569
C8H18 Octane 13.401 14.922 -1.521
CF3Cl Methane, chlorotrifluoro- 3.310 4.740 -1.431
H2S Hydrogen sulfide 2.205 3.631 -1.426
H2S Hydrogen sulfide 2.205 3.631 -1.426
CH3Cl Methyl chloride 3.002 4.416 -1.414
C6H14 Hexane 10.045 11.447 -1.402
HBr hydrogen bromide 2.230 3.616 -1.386
PF3 Phosphorus trifluoride 3.063 4.414 -1.351
C2H2 Acetylene 2.185 3.487 -1.302
SiH4 Silane 3.528 4.777 -1.249
HCl Hydrogen chloride 1.276 2.515 -1.239
C5H12 Pentane 8.383 9.579 -1.196
C2H4 Ethylene 2.995 4.188 -1.192
C3H6 Cyclopropane 4.460 5.640 -1.180
CH2F2 Methane, difluoro- 2.021 3.200 -1.179
PH3 Phosphine 3.125 4.237 -1.112
CH2CCH2 allene 4.593 5.690 -1.097
C2N2 Cyanogen 3.943 5.015 -1.072
C2N2 Cyanogen 3.943 5.015 -1.072
CH3OCH3 Dimethyl ether 4.094 5.160 -1.066
CH3CH2OH Ethanol 4.052 5.112 -1.060
CH3CH2CH2CH3 Butane 6.689 7.688 -0.999
SO2 Sulfur dioxide 2.909 3.882 -0.973
CH3CH2CH2CH3 Butane 6.740 7.688 -0.948
NO2 Nitrogen dioxide 1.963 2.910 -0.948
CH3COCH3 Acetone 5.184 6.096 -0.913
PF5 Phosphorus pentafluoride 3.063 3.948 -0.885
NH3 Ammonia 1.248 2.103 -0.855
NH3 Ammonia 1.249 2.103 -0.854
N2O Nitrous oxide 2.144 2.998 -0.854
N2O Nitrous oxide 2.144 2.998 -0.854
CH3NH2 methyl amine 2.911 3.754 -0.843
CH3NH2 methyl amine 2.911 3.754 -0.843
HCN Hydrogen cyanide 1.771 2.593 -0.823
HCN Hydrogen cyanide 1.771 2.593 -0.823
C2H6 Ethane 3.407 4.226 -0.819
CH3NHCH3 Dimethylamine 4.629 5.447 -0.818
C3H8 Propane 5.111 5.921 -0.811
HCOOH Formic acid 2.511 3.319 -0.808
CF4 Carbon tetrafluoride 2.048 2.824 -0.776
N(CH3)3 Trimethylamine 6.305 7.076 -0.770
H2CO Formaldehyde 2.015 2.770 -0.755
C2H6 Ethane 3.492 4.226 -0.734
H2O Water 0.783 1.501 -0.718
H2O Water 0.783 1.501 -0.718
CH3OH Methyl alcohol 2.410 3.081 -0.671
CH3OH Methyl alcohol 2.410 3.081 -0.670
CO2 Carbon dioxide 1.878 2.507 -0.629
CH3CHO Acetaldehyde 3.658 4.278 -0.621
NO Nitric oxide 1.128 1.698 -0.570
CH3F Methyl fluoride 1.970 2.540 -0.570
CH4 Methane 1.883 2.448 -0.565
CH4 Methane 1.883 2.448 -0.565
O2 Oxygen diatomic 1.010 1.562 -0.551
O2 Oxygen diatomic 1.011 1.562 -0.551
CO Carbon monoxide 1.437 1.953 -0.517
N2 Nitrogen diatomic 1.280 1.710 -0.430
Be Beryllium atom 5.335 5.600 -0.265
Be Beryllium atom 5.335 5.600 -0.265
Ne Neon atom 0.182 0.381 -0.199
SiF4 Silicon tetrafluoride 2.632 2.697 -0.065