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 SVWN/3-21G

species name calculated experimental difference
NaLi lithium sodium 33.547 39.999 -6.453
Br2 Bromine diatomic 2.957 6.431 -3.474
CS2 Carbon disulfide 5.633 8.749 -3.116
CCl4 Carbon tetrachloride 7.014 10.002 -2.988
BrCN Cyanogen bromide 3.108 5.824 -2.716
C6H5F Fluorobenzene 7.543 10.200 -2.657
CH3Br methyl bromide 2.958 5.610 -2.652
C5H5N Pyridine 6.934 9.493 -2.559
HBr hydrogen bromide 1.165 3.616 -2.450
PCl3 Phosphorus trichloride 8.205 10.634 -2.429
C8H18 Octane 12.568 14.922 -2.354
CFCl3 Trichloromonofluoromethane 5.589 7.931 -2.342
C7H16 heptane 10.985 13.288 -2.303
Cl2 Chlorine diatomic 2.337 4.610 -2.273
Cl2 Chlorine diatomic 2.337 4.610 -2.273
CF2Cl2 difluorodichloromethane 4.142 6.370 -2.228
CH3SCH3 Dimethyl sulfide 5.336 7.550 -2.214
C6H14 Hexane 9.413 11.447 -2.034
CF3Cl Methane, chlorotrifluoro- 2.751 4.740 -1.989
PF3 Phosphorus trifluoride 2.647 4.414 -1.767
CH3Cl Methyl chloride 2.681 4.416 -1.735
C5H12 Pentane 7.848 9.579 -1.730
H2S Hydrogen sulfide 1.961 3.631 -1.670
C2N2 Cyanogen 3.417 5.015 -1.598
C2H2 Acetylene 1.898 3.487 -1.589
HCl Hydrogen chloride 0.945 2.515 -1.570
C3H6 Cyclopropane 4.141 5.640 -1.499
CH2F2 Methane, difluoro- 1.707 3.200 -1.493
CH2CCH2 allene 4.206 5.690 -1.484
C2H4 Ethylene 2.735 4.188 -1.453
Ar Argon atom 0.212 1.664 -1.452
CH3CH2CH2CH3 Butane 6.261 7.688 -1.427
CH3OCH3 Dimethyl ether 3.811 5.160 -1.348
CH3COCH3 Acetone 4.754 6.096 -1.343
SiH4 Silane 3.436 4.777 -1.341
CH3CH2OH Ethanol 3.782 5.112 -1.330
CF4 Carbon tetrafluoride 1.502 2.824 -1.322
PF5 Phosphorus pentafluoride 2.659 3.948 -1.289
N2O Nitrous oxide 1.752 2.998 -1.245
SO2 Sulfur dioxide 2.651 3.882 -1.231
N(CH3)3 Trimethylamine 5.854 7.076 -1.222
NH3 Ammonia 0.923 2.103 -1.179
CH3NHCH3 Dimethylamine 4.286 5.447 -1.161
PH3 Phosphine 3.075 4.237 -1.161
HCOOH Formic acid 2.171 3.319 -1.149
C3H8 Propane 4.775 5.921 -1.147
CH3NH2 methyl amine 2.630 3.754 -1.123
HCN Hydrogen cyanide 1.532 2.593 -1.061
C2H6 Ethane 3.181 4.226 -1.045
H2CO Formaldehyde 1.770 2.770 -0.999
C2H6 Ethane 3.258 4.226 -0.968
CH3CHO Acetaldehyde 3.320 4.278 -0.958
CO2 Carbon dioxide 1.555 2.507 -0.953
CO2 Carbon dioxide 1.555 2.507 -0.953
CH3COCH3 Acetone 5.146 6.096 -0.951
B Boron atom 2.101 3.030 -0.929
H2O Water 0.640 1.501 -0.861
CH3OH Methyl alcohol 2.224 3.081 -0.857
CH3OH Methyl alcohol 2.224 3.081 -0.857
O2 Oxygen diatomic 0.768 1.562 -0.794
CH3F Methyl fluoride 1.759 2.540 -0.781
CH4 Methane 1.742 2.448 -0.706
CO Carbon monoxide 1.260 1.953 -0.693
N2 Nitrogen diatomic 1.029 1.710 -0.681
N Nitrogen atom 0.456 1.100 -0.644
O Oxygen atom 0.182 0.802 -0.620
Li Lithium atom 23.717 24.330 -0.613
SiF4 Silicon tetrafluoride 2.259 2.697 -0.438
Be Beryllium atom 5.897 5.600 0.297