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 B3LYP/3-21G*

species name calculated experimental difference
NaLi lithium sodium 32.845 39.999 -7.155
PCl3 Phosphorus trichloride 7.351 10.634 -3.283
CS2 Carbon disulfide 5.913 8.749 -2.835
C6H5F Fluorobenzene 7.444 10.200 -2.756
CCl4 Carbon tetrachloride 7.288 10.002 -2.715
C5H5N Pyridine 6.840 9.493 -2.654
C8H18 Octane 12.330 14.922 -2.593
C7H16 heptane 10.774 13.288 -2.513
Br2 Bromine diatomic 4.151 6.431 -2.280
CH3SCH3 Dimethyl sulfide 5.289 7.550 -2.261
C6H14 Hexane 9.229 11.447 -2.218
BrCN Cyanogen bromide 3.650 5.824 -2.174
CFCl3 Trichloromonofluoromethane 5.808 7.931 -2.122
CH3I methyl iodide 5.230 7.325 -2.094
CF2Cl2 difluorodichloromethane 4.290 6.370 -2.080
CH3Br methyl bromide 3.584 5.610 -2.026
HI Hydrogen iodide 3.456 5.453 -1.997
PF3 Phosphorus trifluoride 2.423 4.414 -1.992
Cl2 Chlorine diatomic 2.620 4.610 -1.990
Cl2 Chlorine diatomic 2.621 4.610 -1.989
CF3Cl Methane, chlorotrifluoro- 2.811 4.740 -1.929
C5H12 Pentane 7.694 9.579 -1.884
PF5 Phosphorus pentafluoride 2.206 3.948 -1.742
HBr hydrogen bromide 1.922 3.616 -1.694
C2N2 Cyanogen 3.358 5.015 -1.657
C2N2 Cyanogen 3.358 5.015 -1.657
C2H2 Acetylene 1.871 3.487 -1.616
H2S Hydrogen sulfide 2.025 3.631 -1.606
H2S Hydrogen sulfide 2.025 3.631 -1.606
SiH4 Silane 3.203 4.777 -1.574
CH3Cl Methyl chloride 2.844 4.416 -1.572
CH2F2 Methane, difluoro- 1.637 3.200 -1.563
CH3CH2CH2CH3 Butane 6.130 7.688 -1.558
C3H6 Cyclopropane 4.109 5.640 -1.531
CH2CCH2 allene 4.160 5.690 -1.530
Na Sodium atom 22.580 24.110 -1.530
Li Lithium atom 22.808 24.330 -1.522
CH3CH2CH2CH3 Butane 6.178 7.688 -1.509
C2H4 Ethylene 2.703 4.188 -1.485
CH3OCH3 Dimethyl ether 3.693 5.160 -1.466
SO2 Sulfur dioxide 2.424 3.882 -1.458
CH3COCH3 Acetone 4.641 6.096 -1.456
CH3CH2OH Ethanol 3.670 5.112 -1.443
N(CH3)3 Trimethylamine 5.671 7.076 -1.405
CF4 Carbon tetrafluoride 1.471 2.824 -1.354
HCl Hydrogen chloride 1.191 2.515 -1.324
CH3NHCH3 Dimethylamine 4.144 5.447 -1.303
PH3 Phosphine 2.934 4.237 -1.303
PH3 Phosphine 2.934 4.237 -1.303
NO2 Nitrogen dioxide 1.620 2.910 -1.290
N2O Nitrous oxide 1.749 2.998 -1.249
N2O Nitrous oxide 1.749 2.998 -1.249
C3H8 Propane 4.678 5.921 -1.243
HCOOH Formic acid 2.093 3.319 -1.227
CH3NH2 methyl amine 2.568 3.754 -1.186
CH3NH2 methyl amine 2.568 3.754 -1.186
NH3 Ammonia 0.976 2.103 -1.127
NH3 Ammonia 0.976 2.103 -1.127
C2H6 Ethane 3.137 4.226 -1.089
Ar Argon atom 0.579 1.664 -1.085
HCN Hydrogen cyanide 1.511 2.593 -1.082
HCN Hydrogen cyanide 1.511 2.593 -1.082
H2CO Formaldehyde 1.699 2.770 -1.071
H2CO Formaldehyde 1.699 2.770 -1.071
CH3CHO Acetaldehyde 3.213 4.278 -1.065
C2H6 Ethane 3.200 4.226 -1.027
CO2 Carbon dioxide 1.535 2.507 -0.972
CH3OH Methyl alcohol 2.151 3.081 -0.930
CH3OH Methyl alcohol 2.152 3.081 -0.929
B Boron atom 2.105 3.030 -0.925
H2O Water 0.633 1.501 -0.868
C Carbon atom 0.910 1.760 -0.850
CH3F Methyl fluoride 1.695 2.540 -0.845
O2 Oxygen diatomic 0.721 1.562 -0.841
NO Nitric oxide 0.878 1.698 -0.820
NO Nitric oxide 0.878 1.698 -0.820
O2 Oxygen diatomic 0.793 1.562 -0.769
O2 Oxygen diatomic 0.793 1.562 -0.769
CH4 Methane 1.707 2.448 -0.741
CH4 Methane 1.707 2.448 -0.741
SiF4 Silicon tetrafluoride 1.957 2.697 -0.740
CO Carbon monoxide 1.239 1.953 -0.714
CO Carbon monoxide 1.239 1.953 -0.714
N2 Nitrogen diatomic 1.018 1.710 -0.692
N2 Nitrogen diatomic 1.018 1.710 -0.692
N Nitrogen atom 0.449 1.100 -0.651
O Oxygen atom 0.181 0.802 -0.621
F Fluorine atom 0.068 0.557 -0.489
CO Carbon monoxide 1.584 1.953 -0.369
Ne Neon atom 0.018 0.381 -0.363
Ne Neon atom 0.018 0.381 -0.363
Be Beryllium atom 5.834 5.600 0.234
Be Beryllium atom 5.834 5.600 0.234