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/6-311G*

species name calculated experimental difference
NaLi lithium sodium 31.430 39.999 -8.569
Li Lithium atom 21.025 24.330 -3.305
Na Sodium atom 20.928 24.110 -3.181
PCl3 Phosphorus trichloride 8.063 10.634 -2.571
CS2 Carbon disulfide 6.298 8.749 -2.451
CCl4 Carbon tetrachloride 7.764 10.002 -2.238
HI Hydrogen iodide 3.224 5.453 -2.229
Br2 Bromine diatomic 4.315 6.431 -2.116
CH3I methyl iodide 5.276 7.325 -2.049
Cl2 Chlorine diatomic 2.679 4.610 -1.931
Cl2 Chlorine diatomic 2.680 4.610 -1.930
BrCN Cyanogen bromide 4.016 5.824 -1.808
CH3Br methyl bromide 3.855 5.610 -1.755
CFCl3 Trichloromonofluoromethane 6.176 7.931 -1.754
CF2Cl2 difluorodichloromethane 4.631 6.370 -1.740
HBr hydrogen bromide 1.959 3.616 -1.657
CH3SCH3 Dimethyl sulfide 5.987 7.550 -1.563
CF3Cl Methane, chlorotrifluoro- 3.188 4.740 -1.552
C6H5F Fluorobenzene 8.687 10.200 -1.513
PF3 Phosphorus trifluoride 2.904 4.414 -1.511
C5H5N Pyridine 7.990 9.493 -1.504
H2S Hydrogen sulfide 2.269 3.631 -1.361
H2S Hydrogen sulfide 2.269 3.631 -1.361
CH3Cl Methyl chloride 3.093 4.416 -1.323
CH2F2 Methane, difluoro- 1.917 3.200 -1.283
HCl Hydrogen chloride 1.291 2.515 -1.223
PF5 Phosphorus pentafluoride 2.796 3.948 -1.152
Ar Argon atom 0.522 1.664 -1.142
C2H2 Acetylene 2.415 3.487 -1.072
C7H16 heptane 12.251 13.288 -1.037
SO2 Sulfur dioxide 2.864 3.882 -1.019
C2N2 Cyanogen 3.998 5.015 -1.017
C2N2 Cyanogen 3.998 5.015 -1.017
SiH4 Silane 3.770 4.777 -1.007
CH3OCH3 Dimethyl ether 4.187 5.160 -0.973
NO2 Nitrogen dioxide 1.955 2.910 -0.955
C2H4 Ethylene 3.236 4.188 -0.952
CH3CH2OH Ethanol 4.175 5.112 -0.937
C6H14 Hexane 10.518 11.447 -0.930
C8H18 Octane 13.996 14.922 -0.926
CF4 Carbon tetrafluoride 1.922 2.824 -0.902
C3H6 Cyclopropane 4.749 5.640 -0.891
N2O Nitrous oxide 2.128 2.998 -0.870
N2O Nitrous oxide 2.128 2.998 -0.870
HCOOH Formic acid 2.513 3.319 -0.806
C5H12 Pentane 8.794 9.579 -0.784
PH3 Phosphine 3.459 4.237 -0.778
PH3 Phosphine 3.459 4.237 -0.778
CH2CCH2 allene 4.914 5.690 -0.776
NH3 Ammonia 1.338 2.103 -0.765
NH3 Ammonia 1.338 2.103 -0.765
H2CO Formaldehyde 2.017 2.770 -0.753
H2CO Formaldehyde 2.017 2.770 -0.752
B Boron atom 2.285 3.030 -0.745
CH3NH2 methyl amine 3.011 3.754 -0.742
CH3NH2 methyl amine 3.011 3.754 -0.742
HCN Hydrogen cyanide 1.876 2.593 -0.718
HCN Hydrogen cyanide 1.876 2.593 -0.718
H2O Water 0.800 1.501 -0.702
CH3COCH3 Acetone 5.410 6.096 -0.687
C Carbon atom 1.076 1.760 -0.684
CH3NHCH3 Dimethylamine 4.779 5.447 -0.669
O2 Oxygen diatomic 0.896 1.562 -0.666
CH3CH2CH2CH3 Butane 7.033 7.688 -0.655
CH3OH Methyl alcohol 2.436 3.081 -0.645
CH3OH Methyl alcohol 2.436 3.081 -0.645
CO2 Carbon dioxide 1.867 2.507 -0.640
C2H6 Ethane 3.612 4.226 -0.614
CH3F Methyl fluoride 1.932 2.540 -0.608
CH3CH2CH2CH3 Butane 7.089 7.688 -0.599
O2 Oxygen diatomic 0.971 1.562 -0.590
O2 Oxygen diatomic 0.971 1.562 -0.590
NO Nitric oxide 1.108 1.698 -0.590
NO Nitric oxide 1.108 1.698 -0.590
C2H6 Ethane 3.683 4.226 -0.543
C3H8 Propane 5.391 5.921 -0.531
N Nitrogen atom 0.579 1.100 -0.521
O Oxygen atom 0.286 0.802 -0.516
N(CH3)3 Trimethylamine 6.570 7.076 -0.506
CH3CHO Acetaldehyde 3.782 4.278 -0.496
CH4 Methane 1.978 2.448 -0.470
CH4 Methane 1.978 2.448 -0.470
CO Carbon monoxide 1.505 1.953 -0.448
CO Carbon monoxide 1.505 1.953 -0.448
N2 Nitrogen diatomic 1.279 1.710 -0.431
N2 Nitrogen diatomic 1.279 1.710 -0.431
F Fluorine atom 0.151 0.557 -0.406
SiF4 Silicon tetrafluoride 2.377 2.697 -0.320
Ne Neon atom 0.083 0.381 -0.298
Ne Neon atom 0.083 0.381 -0.298
CO Carbon monoxide 1.731 1.953 -0.222
Be Beryllium atom 6.177 5.600 0.577
Be Beryllium atom 6.177 5.600 0.577