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/STO-3G

species name calculated experimental difference
NaLi lithium sodium 9.322 39.999 -30.677
C8H18 Octane 6.497 14.922 -8.426
C7H16 heptane 5.660 13.288 -7.627
C6H14 Hexane 4.829 11.447 -6.619
PCl3 Phosphorus trichloride 4.274 10.634 -6.360
CCl4 Carbon tetrachloride 3.914 10.002 -6.089
CS2 Carbon disulfide 2.784 8.749 -5.965
C5H12 Pentane 4.002 9.579 -5.577
C6H5F Fluorobenzene 5.242 10.200 -4.958
CH3SCH3 Dimethyl sulfide 2.604 7.550 -4.946
C5H5N Pyridine 4.607 9.493 -4.886
Br2 Bromine diatomic 1.559 6.431 -4.873
CFCl3 Trichloromonofluoromethane 3.263 7.931 -4.668
CH3CH2CH2CH3 Butane 3.166 7.688 -4.522
CH3CH2CH2CH3 Butane 3.184 7.688 -4.504
CH3Br methyl bromide 1.451 5.610 -4.159
N(CH3)3 Trimethylamine 3.081 7.076 -3.995
BrCN Cyanogen bromide 1.836 5.824 -3.988
CF2Cl2 difluorodichloromethane 2.584 6.370 -3.787
C3H8 Propane 2.376 5.921 -3.546
CH3COCH3 Acetone 2.648 6.096 -3.449
Cl2 Chlorine diatomic 1.166 4.610 -3.444
Cl2 Chlorine diatomic 1.166 4.610 -3.444
C3H6 Cyclopropane 2.198 5.640 -3.442
SiH4 Silane 1.471 4.777 -3.306
CH3NHCH3 Dimethylamine 2.265 5.447 -3.182
CH2CCH2 allene 2.577 5.690 -3.113
CH3Cl Methyl chloride 1.305 4.416 -3.110
CH3OCH3 Dimethyl ether 2.058 5.160 -3.102
HBr hydrogen bromide 0.528 3.616 -3.088
CH3CH2OH Ethanol 2.032 5.112 -3.081
PH3 Phosphine 1.362 4.237 -2.875
CF3Cl Methane, chlorotrifluoro- 1.902 4.740 -2.838
Be Beryllium atom 2.798 5.600 -2.802
Be Beryllium atom 2.798 5.600 -2.802
H2S Hydrogen sulfide 0.855 3.631 -2.776
H2S Hydrogen sulfide 0.855 3.631 -2.775
PF3 Phosphorus trifluoride 1.676 4.414 -2.738
C2N2 Cyanogen 2.326 5.015 -2.689
C2N2 Cyanogen 2.326 5.015 -2.689
C2H4 Ethylene 1.512 4.188 -2.676
C2H6 Ethane 1.565 4.226 -2.661
C2H6 Ethane 1.588 4.226 -2.638
CH3CHO Acetaldehyde 1.818 4.278 -2.460
C2H2 Acetylene 1.090 3.487 -2.396
SO2 Sulfur dioxide 1.560 3.882 -2.322
CH3NH2 methyl amine 1.447 3.754 -2.306
CH3NH2 methyl amine 1.447 3.754 -2.306
CH2F2 Methane, difluoro- 1.087 3.200 -2.113
HCl Hydrogen chloride 0.422 2.515 -2.092
HCOOH Formic acid 1.407 3.319 -1.912
CH3OH Methyl alcohol 1.225 3.081 -1.856
CH3OH Methyl alcohol 1.225 3.081 -1.856
H2CO Formaldehyde 0.955 2.770 -1.814
NO2 Nitrogen dioxide 1.122 2.910 -1.789
N2O Nitrous oxide 1.251 2.998 -1.746
N2O Nitrous oxide 1.252 2.998 -1.746
PF5 Phosphorus pentafluoride 2.217 3.948 -1.731
HCN Hydrogen cyanide 0.905 2.593 -1.688
HCN Hydrogen cyanide 0.905 2.593 -1.688
CH4 Methane 0.803 2.448 -1.645
CH4 Methane 0.803 2.448 -1.645
CF4 Carbon tetrafluoride 1.228 2.824 -1.597
CH3F Methyl fluoride 0.954 2.540 -1.586
CO2 Carbon dioxide 1.043 2.507 -1.464
NH3 Ammonia 0.647 2.103 -1.456
NH3 Ammonia 0.647 2.103 -1.455
CO Carbon monoxide 0.699 1.953 -1.254
NO Nitric oxide 0.551 1.698 -1.147
O2 Oxygen diatomic 0.460 1.562 -1.102
O2 Oxygen diatomic 0.460 1.562 -1.102
H2O Water 0.418 1.501 -1.084
H2O Water 0.418 1.501 -1.084
N2 Nitrogen diatomic 0.639 1.710 -1.072
SiF4 Silicon tetrafluoride 1.664 2.697 -1.033