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 M06-2X/6-31G*

species name calculated experimental difference
NaLi lithium sodium 31.230 39.999 -8.770
Li Lithium atom 18.725 24.330 -5.605
PCl3 Phosphorus trichloride 7.550 10.634 -3.084
CCl4 Carbon tetrachloride 7.354 10.002 -2.649
CS2 Carbon disulfide 6.351 8.749 -2.397
C6H5F Fluorobenzene 8.047 10.200 -2.153
C5H5N Pyridine 7.391 9.493 -2.103
C8H18 Octane 12.879 14.922 -2.043
C7H16 heptane 11.301 13.288 -1.987
CFCl3 Trichloromonofluoromethane 5.987 7.931 -1.944
CH3SCH3 Dimethyl sulfide 5.656 7.550 -1.894
Cl2 Chlorine diatomic 2.734 4.610 -1.876
Cl2 Chlorine diatomic 2.734 4.610 -1.876
BrCN Cyanogen bromide 4.010 5.824 -1.814
Br2 Bromine diatomic 4.632 6.431 -1.799
CF2Cl2 difluorodichloromethane 4.576 6.370 -1.794
C6H14 Hexane 9.666 11.447 -1.781
CH3Br methyl bromide 3.898 5.610 -1.712
CF3Cl Methane, chlorotrifluoro- 3.213 4.740 -1.528
PF3 Phosphorus trifluoride 2.888 4.414 -1.526
SiH4 Silane 3.277 4.777 -1.500
C5H12 Pentane 8.100 9.579 -1.479
H2S Hydrogen sulfide 2.197 3.631 -1.434
HBr hydrogen bromide 2.195 3.616 -1.421
CH3Cl Methyl chloride 3.003 4.416 -1.413
C2H2 Acetylene 2.156 3.487 -1.331
C2N2 Cyanogen 3.731 5.015 -1.284
CH2F2 Methane, difluoro- 1.930 3.200 -1.270
C3H6 Cyclopropane 4.379 5.640 -1.261
CH3OCH3 Dimethyl ether 3.908 5.160 -1.252
C2H4 Ethylene 2.936 4.188 -1.251
HCl Hydrogen chloride 1.285 2.515 -1.230
CH2CCH2 allene 4.461 5.690 -1.229
CH3CH2OH Ethanol 3.886 5.112 -1.227
CH3CH2CH2CH3 Butane 6.467 7.688 -1.221
PH3 Phosphine 3.036 4.237 -1.201
PF5 Phosphorus pentafluoride 2.832 3.948 -1.116
CH3COCH3 Acetone 4.982 6.096 -1.114
N(CH3)3 Trimethylamine 5.995 7.076 -1.080
SO2 Sulfur dioxide 2.813 3.882 -1.069
Ar Argon atom 0.615 1.664 -1.049
B Boron atom 1.999 3.030 -1.031
CH3NHCH3 Dimethylamine 4.427 5.447 -1.020
C3H8 Propane 4.957 5.921 -0.964
HCOOH Formic acid 2.364 3.319 -0.955
CH3NH2 methyl amine 2.807 3.754 -0.947
NO2 Nitrogen dioxide 1.971 2.910 -0.940
C2H6 Ethane 3.328 4.226 -0.898
CH3COCH3 Acetone 5.199 6.096 -0.897
N2O Nitrous oxide 2.101 2.998 -0.897
NH3 Ammonia 1.214 2.103 -0.889
CF4 Carbon tetrafluoride 1.960 2.824 -0.865
HCN Hydrogen cyanide 1.731 2.593 -0.862
HCN Hydrogen cyanide 1.731 2.593 -0.862
H2CO Formaldehyde 1.916 2.770 -0.853
C2H6 Ethane 3.396 4.226 -0.830
CH3CHO Acetaldehyde 3.484 4.278 -0.794
C Carbon atom 0.969 1.760 -0.791
CH3OH Methyl alcohol 2.307 3.081 -0.774
CH3OH Methyl alcohol 2.307 3.081 -0.774
H2O Water 0.756 1.501 -0.745
Be Beryllium atom 4.884 5.600 -0.716
CO2 Carbon dioxide 1.829 2.507 -0.678
CH3F Methyl fluoride 1.887 2.540 -0.653
O2 Oxygen diatomic 0.956 1.562 -0.605
O2 Oxygen diatomic 0.956 1.562 -0.605
CH4 Methane 1.856 2.448 -0.592
NO Nitric oxide 1.112 1.698 -0.586
CO Carbon monoxide 1.387 1.953 -0.566
N Nitrogen atom 0.560 1.100 -0.540
O2 Oxygen diatomic 1.023 1.562 -0.539
CO Carbon monoxide 1.476 1.953 -0.477
N2 Nitrogen diatomic 1.249 1.710 -0.461
O Oxygen atom 0.363 0.802 -0.439
SiF4 Silicon tetrafluoride 2.408 2.697 -0.289