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 8.343 10.200 -1.857
C5H5N Pyridine 7.646 9.493 -1.847
CFCl3 Trichloromonofluoromethane 6.111 7.931 -1.820
Br2 Bromine diatomic 4.615 6.431 -1.816
CH3SCH3 Dimethyl sulfide 5.782 7.550 -1.768
CF2Cl2 difluorodichloromethane 4.684 6.370 -1.686
BrCN Cyanogen bromide 4.166 5.824 -1.657
CH3Br methyl bromide 3.961 5.610 -1.649
CF3Cl Methane, chlorotrifluoro- 3.310 4.740 -1.431
C7H16 heptane 11.882 13.288 -1.406
HBr hydrogen bromide 2.219 3.616 -1.397
H2S Hydrogen sulfide 2.237 3.631 -1.394
H2S Hydrogen sulfide 2.237 3.631 -1.394
CH3Cl Methyl chloride 3.036 4.416 -1.380
PF3 Phosphorus trifluoride 3.064 4.414 -1.351
C8H18 Octane 13.586 14.922 -1.337
C2H2 Acetylene 2.213 3.487 -1.274
C6H14 Hexane 10.187 11.447 -1.260
HCl Hydrogen chloride 1.293 2.515 -1.222
SiH4 Silane 3.592 4.777 -1.185
CH2F2 Methane, difluoro- 2.046 3.200 -1.154
C2H4 Ethylene 3.041 4.188 -1.147
C3H6 Cyclopropane 4.518 5.640 -1.122
C5H12 Pentane 8.504 9.579 -1.075
C2N2 Cyanogen 3.943 5.015 -1.072
C2N2 Cyanogen 3.943 5.015 -1.072
PH3 Phosphine 3.172 4.237 -1.065
PH3 Phosphine 3.172 4.237 -1.065
CH2CCH2 allene 4.635 5.690 -1.055
CH3CH2OH Ethanol 4.111 5.112 -1.001
CH3OCH3 Dimethyl ether 4.164 5.160 -0.996
SO2 Sulfur dioxide 2.909 3.882 -0.973
NO2 Nitrogen dioxide 1.963 2.910 -0.948
CH3CH2CH2CH3 Butane 6.789 7.688 -0.899
PF5 Phosphorus pentafluoride 3.063 3.948 -0.884
CH3COCH3 Acetone 5.240 6.096 -0.857
N2O Nitrous oxide 2.144 2.998 -0.854
N2O Nitrous oxide 2.144 2.998 -0.854
CH3CH2CH2CH3 Butane 6.840 7.688 -0.848
NH3 Ammonia 1.290 2.103 -0.812
NH3 Ammonia 1.290 2.103 -0.812
HCN Hydrogen cyanide 1.781 2.593 -0.812
HCN Hydrogen cyanide 1.781 2.593 -0.812
HCOOH Formic acid 2.529 3.319 -0.791
CH3NH2 methyl amine 2.966 3.754 -0.788
CH3NH2 methyl amine 2.966 3.754 -0.788
CF4 Carbon tetrafluoride 2.048 2.824 -0.776
C2H6 Ethane 3.469 4.226 -0.757
CH3NHCH3 Dimethylamine 4.704 5.447 -0.743
H2CO Formaldehyde 2.039 2.770 -0.730
C3H8 Propane 5.191 5.921 -0.730
H2O Water 0.805 1.501 -0.696
H2O Water 0.805 1.501 -0.696
N(CH3)3 Trimethylamine 6.402 7.076 -0.673
C2H6 Ethane 3.554 4.226 -0.672
CO2 Carbon dioxide 1.878 2.507 -0.629
CH3OH Methyl alcohol 2.454 3.081 -0.627
CH3OH Methyl alcohol 2.454 3.081 -0.627
CH3CHO Acetaldehyde 3.697 4.278 -0.581
NO Nitric oxide 1.128 1.698 -0.570
NO Nitric oxide 1.128 1.698 -0.570
O2 Oxygen diatomic 1.011 1.562 -0.551
O2 Oxygen diatomic 1.011 1.562 -0.551
CH3F Methyl fluoride 2.006 2.540 -0.534
CH4 Methane 1.928 2.448 -0.520
CH4 Methane 1.928 2.448 -0.520
CO Carbon monoxide 1.437 1.953 -0.517
CO Carbon monoxide 1.437 1.953 -0.517
N2 Nitrogen diatomic 1.280 1.710 -0.430
HD Deuterium hydride 0.396 0.791 -0.395
H2 Hydrogen diatomic 0.396 0.787 -0.391
H2 Hydrogen diatomic 0.396 0.787 -0.391
D2 Deuterium diatomic 0.396 0.783 -0.387
Be Beryllium atom 5.335 5.600 -0.265
Be Beryllium atom 5.335 5.600 -0.265
H2+ Hydrogen cation 0.341 0.469 -0.129
SiF4 Silicon tetrafluoride 2.632 2.697 -0.065