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/6-31G

species name calculated experimental difference
NaLi lithium sodium 30.716 39.999 -9.284
Li Lithium atom 19.367 24.330 -4.963
Br2 Bromine diatomic 3.336 6.431 -3.096
CS2 Carbon disulfide 5.985 8.749 -2.763
CCl4 Carbon tetrachloride 7.310 10.002 -2.692
Na Sodium atom 21.568 24.110 -2.542
BrCN Cyanogen bromide 3.335 5.824 -2.488
CH3Br methyl bromide 3.173 5.610 -2.437
HBr hydrogen bromide 1.223 3.616 -2.392
C6H5F Fluorobenzene 7.931 10.200 -2.269
PCl3 Phosphorus trichloride 8.449 10.634 -2.185
C5H5N Pyridine 7.324 9.493 -2.169
CFCl3 Trichloromonofluoromethane 5.845 7.931 -2.086
C8H18 Octane 12.854 14.922 -2.069
C7H16 heptane 11.243 13.288 -2.045
Cl2 Chlorine diatomic 2.578 4.610 -2.032
Cl2 Chlorine diatomic 2.579 4.610 -2.031
CF2Cl2 difluorodichloromethane 4.375 6.370 -1.996
CH3SCH3 Dimethyl sulfide 5.633 7.550 -1.917
C6H14 Hexane 9.641 11.447 -1.806
CF3Cl Methane, chlorotrifluoro- 2.985 4.740 -1.755
CH3Cl Methyl chloride 2.830 4.416 -1.586
H2S Hydrogen sulfide 2.092 3.631 -1.539
H2S Hydrogen sulfide 2.092 3.631 -1.539
C5H12 Pentane 8.050 9.579 -1.529
HCl Hydrogen chloride 1.019 2.515 -1.496
C2H2 Acetylene 2.048 3.487 -1.438
CH2F2 Methane, difluoro- 1.772 3.200 -1.428
Ar Argon atom 0.243 1.664 -1.421
PF3 Phosphorus trifluoride 3.007 4.414 -1.408
SiH4 Silane 3.406 4.777 -1.371
C3H6 Cyclopropane 4.328 5.640 -1.312
C2H4 Ethylene 2.886 4.188 -1.301
CH3CH2OH Ethanol 3.846 5.112 -1.266
CH3OCH3 Dimethyl ether 3.897 5.160 -1.263
CH3CH2CH2CH3 Butane 6.427 7.688 -1.260
C2N2 Cyanogen 3.760 5.015 -1.255
C2N2 Cyanogen 3.760 5.015 -1.255
CH2CCH2 allene 4.437 5.690 -1.253
CH3CH2CH2CH3 Butane 6.474 7.688 -1.213
CH3COCH3 Acetone 4.945 6.096 -1.152
PH3 Phosphine 3.106 4.237 -1.130
PH3 Phosphine 3.106 4.237 -1.130
NH3 Ammonia 0.996 2.103 -1.106
NH3 Ammonia 0.996 2.103 -1.106
CH3NHCH3 Dimethylamine 4.386 5.447 -1.061
CH3NH2 methyl amine 2.694 3.754 -1.060
CH3NH2 methyl amine 2.694 3.754 -1.060
CF4 Carbon tetrafluoride 1.777 2.824 -1.047
N(CH3)3 Trimethylamine 6.033 7.076 -1.042
B Boron atom 1.990 3.030 -1.040
NO2 Nitrogen dioxide 1.880 2.910 -1.030
C3H8 Propane 4.911 5.921 -1.010
HCOOH Formic acid 2.340 3.319 -0.979
N2O Nitrous oxide 2.033 2.998 -0.964
N2O Nitrous oxide 2.033 2.998 -0.964
C2H6 Ethane 3.279 4.226 -0.948
H2CO Formaldehyde 1.858 2.770 -0.912
H2CO Formaldehyde 1.858 2.770 -0.912
HCN Hydrogen cyanide 1.683 2.593 -0.910
HCN Hydrogen cyanide 1.683 2.593 -0.910
C2H6 Ethane 3.357 4.226 -0.869
CH3CHO Acetaldehyde 3.449 4.278 -0.829
H2O Water 0.674 1.501 -0.827
CH3OH Methyl alcohol 2.260 3.081 -0.821
CH3OH Methyl alcohol 2.261 3.081 -0.820
C Carbon atom 0.958 1.760 -0.802
SO2 Sulfur dioxide 3.112 3.882 -0.770
CH3F Methyl fluoride 1.784 2.540 -0.756
O2 Oxygen diatomic 0.831 1.562 -0.731
CO2 Carbon dioxide 1.786 2.507 -0.721
PF5 Phosphorus pentafluoride 3.248 3.948 -0.700
NO Nitric oxide 1.038 1.698 -0.661
NO Nitric oxide 1.038 1.698 -0.661
CH4 Methane 1.796 2.448 -0.652
CH4 Methane 1.796 2.448 -0.652
O2 Oxygen diatomic 0.919 1.562 -0.643
O2 Oxygen diatomic 0.919 1.562 -0.643
CO Carbon monoxide 1.371 1.953 -0.582
CO Carbon monoxide 1.371 1.953 -0.582
O Oxygen atom 0.227 0.802 -0.575
N Nitrogen atom 0.529 1.100 -0.571
N2 Nitrogen diatomic 1.198 1.710 -0.512
N2 Nitrogen diatomic 1.198 1.710 -0.512
F Fluorine atom 0.092 0.557 -0.465
Ne Neon atom 0.035 0.381 -0.346
Ne Neon atom 0.035 0.381 -0.346
Be Beryllium atom 5.321 5.600 -0.279
Be Beryllium atom 5.321 5.600 -0.279
CO Carbon monoxide 1.687 1.953 -0.266
SiF4 Silicon tetrafluoride 2.496 2.697 -0.201