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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 MP2/6-311G*

species name calculated experimental difference
NaLi lithium sodium 35.446 39.999 -4.553
PCl3 Phosphorus trichloride 7.525 10.634 -3.109
CCl4 Carbon tetrachloride 7.239 10.002 -2.764
CCl4 Carbon tetrachloride 7.239 10.002 -2.764
HI Hydrogen iodide 3.110 5.453 -2.344
Br2 Bromine diatomic 4.159 6.431 -2.273
CH3I methyl iodide 5.064 7.325 -2.261
CS2 Carbon disulfide 6.547 8.749 -2.201
CS2 Carbon disulfide 6.548 8.749 -2.201
CFCl3 Trichloromonofluoromethane 5.797 7.931 -2.134
CFCl3 Trichloromonofluoromethane 5.798 7.931 -2.133
Cl2 Chlorine diatomic 2.558 4.610 -2.052
Cl2 Chlorine diatomic 2.559 4.610 -2.051
NO2 Nitrogen dioxide 0.871 2.910 -2.039
NO2 Nitrogen dioxide 0.872 2.910 -2.038
CF2Cl2 difluorodichloromethane 4.381 6.370 -1.990
CF2Cl2 difluorodichloromethane 4.383 6.370 -1.988
BrCN Cyanogen bromide 3.880 5.824 -1.943
CH3Br methyl bromide 3.715 5.610 -1.895
CH3SCH3 Dimethyl sulfide 5.767 7.550 -1.783
CH3SCH3 Dimethyl sulfide 5.767 7.550 -1.783
HBr hydrogen bromide 1.893 3.616 -1.723
CF3Cl Methane, chlorotrifluoro- 3.048 4.740 -1.692
CF3Cl Methane, chlorotrifluoro- 3.049 4.740 -1.692
C6H5F Fluorobenzene 8.531 10.200 -1.669
C6H5F Fluorobenzene 8.531 10.200 -1.669
C5H5N Pyridine 7.873 9.493 -1.620
C5H5N Pyridine 7.874 9.493 -1.619
PF3 Phosphorus trifluoride 2.801 4.414 -1.613
PF3 Phosphorus trifluoride 2.801 4.414 -1.613
H2S Hydrogen sulfide 2.188 3.631 -1.442
H2S Hydrogen sulfide 2.188 3.631 -1.442
H2S Hydrogen sulfide 2.189 3.631 -1.442
CH3Cl Methyl chloride 2.985 4.416 -1.431
CH3Cl Methyl chloride 2.987 4.416 -1.429
C7H16 heptane 11.898 13.288 -1.390
CH2F2 Methane, difluoro- 1.848 3.200 -1.352
CH2F2 Methane, difluoro- 1.848 3.200 -1.352
C8H18 Octane 13.586 14.922 -1.336
PF5 Phosphorus pentafluoride 2.651 3.948 -1.297
PF5 Phosphorus pentafluoride 2.651 3.948 -1.297
HCl Hydrogen chloride 1.244 2.515 -1.271
HCl Hydrogen chloride 1.244 2.515 -1.271
C6H14 Hexane 10.218 11.447 -1.229
C6H14 Hexane 10.218 11.447 -1.229
C2N2 Cyanogen 3.839 5.015 -1.176
C2N2 Cyanogen 3.839 5.015 -1.176
C2N2 Cyanogen 3.839 5.015 -1.176
SiH4 Silane 3.605 4.777 -1.172
SiH4 Silane 3.608 4.777 -1.170
C2H2 Acetylene 2.322 3.487 -1.165
C2H2 Acetylene 2.322 3.487 -1.164
Ar Argon atom 0.504 1.664 -1.160
CH3OCH3 Dimethyl ether 4.029 5.160 -1.130
CH3OCH3 Dimethyl ether 4.030 5.160 -1.130
C2H4 Ethylene 3.101 4.188 -1.086
C2H4 Ethylene 3.102 4.188 -1.085
CH3CH2OH Ethanol 4.034 5.112 -1.078
CH3CH2OH Ethanol 4.034 5.112 -1.078
C5H12 Pentane 8.548 9.579 -1.031
C5H12 Pentane 8.549 9.579 -1.030
CH2CCH2 allene 4.682 5.690 -1.008
CH2CCH2 allene 4.682 5.690 -1.008
C3H6 Cyclopropane 4.648 5.640 -0.992
C3H6 Cyclopropane 4.648 5.640 -0.992
CF4 Carbon tetrafluoride 1.863 2.824 -0.962
CF4 Carbon tetrafluoride 1.863 2.824 -0.961
SO2 Sulfur dioxide 2.933 3.882 -0.949
SO2 Sulfur dioxide 2.933 3.882 -0.949
PH3 Phosphine 3.333 4.237 -0.904
PH3 Phosphine 3.333 4.237 -0.904
PH3 Phosphine 3.333 4.237 -0.904
HCOOH Formic acid 2.468 3.319 -0.851
HCOOH Formic acid 2.468 3.319 -0.851
CH3CH2CH2CH3 Butane 6.841 7.688 -0.847
CH3COCH3 Acetone 5.250 6.096 -0.846
CH3COCH3 Acetone 5.250 6.096 -0.846
CH3NH2 methyl amine 2.910 3.754 -0.844
CH3NH2 methyl amine 2.910 3.754 -0.844
CH3NH2 methyl amine 2.910 3.754 -0.843
CH3NHCH3 Dimethylamine 4.605 5.447 -0.842
CH3NHCH3 Dimethylamine 4.606 5.447 -0.842
H2CO Formaldehyde 1.952 2.770 -0.817
H2CO Formaldehyde 1.953 2.770 -0.817
NH3 Ammonia 1.286 2.103 -0.817
NH3 Ammonia 1.286 2.103 -0.817
NH3 Ammonia 1.286 2.103 -0.817
O2 Oxygen diatomic 0.754 1.562 -0.808
O2 Oxygen diatomic 0.756 1.562 -0.806
O2 Oxygen diatomic 0.756 1.562 -0.806
O2 Oxygen diatomic 0.756 1.562 -0.806
CH3CH2CH2CH3 Butane 6.894 7.688 -0.794
CH3CH2CH2CH3 Butane 6.894 7.688 -0.794
NO Nitric oxide 0.911 1.698 -0.787
NO Nitric oxide 0.911 1.698 -0.787
NO Nitric oxide 0.911 1.698 -0.787
N2O Nitrous oxide 2.214 2.998 -0.784
N2O Nitrous oxide 2.214 2.998 -0.784
N2O Nitrous oxide 2.214 2.998 -0.784
HCN Hydrogen cyanide 1.821 2.593 -0.772
HCN Hydrogen cyanide 1.821 2.593 -0.772
CH3COCH3 Acetone 5.357 6.096 -0.739
H2O Water 0.764 1.501 -0.737
H2O Water 0.765 1.501 -0.737
N(CH3)3 Trimethylamine 6.341 7.076 -0.735
CH3OH Methyl alcohol 2.351 3.081 -0.730
CH3OH Methyl alcohol 2.351 3.081 -0.730
C Carbon atom 1.052 1.760 -0.708
C2H6 Ethane 3.518 4.226 -0.708
C3H8 Propane 5.243 5.921 -0.678
C3H8 Propane 5.244 5.921 -0.678
CH3F Methyl fluoride 1.868 2.540 -0.672
CH3F Methyl fluoride 1.868 2.540 -0.672
C2H6 Ethane 3.584 4.226 -0.642
C2H6 Ethane 3.585 4.226 -0.641
CH3CHO Acetaldehyde 3.660 4.278 -0.619
CH3CHO Acetaldehyde 3.660 4.278 -0.618
CO Carbon monoxide 1.370 1.953 -0.583
CO2 Carbon dioxide 1.963 2.507 -0.545
CO2 Carbon dioxide 1.963 2.507 -0.545
CH4 Methane 1.920 2.448 -0.528
CH4 Methane 1.920 2.448 -0.528
CH4 Methane 1.920 2.448 -0.528
O Oxygen atom 0.288 0.802 -0.514
N Nitrogen atom 0.604 1.100 -0.496
N2 Nitrogen diatomic 1.257 1.710 -0.453
N2 Nitrogen diatomic 1.257 1.710 -0.453
SiF4 Silicon tetrafluoride 2.262 2.697 -0.435
SiF4 Silicon tetrafluoride 2.262 2.697 -0.435
CO Carbon monoxide 1.524 1.953 -0.429
CO Carbon monoxide 1.524 1.953 -0.429
CO Carbon monoxide 1.524 1.953 -0.429
F Fluorine atom 0.148 0.557 -0.409
Ne Neon atom 0.081 0.381 -0.300
Ne Neon atom 0.081 0.381 -0.300
Be Beryllium atom 6.000 5.600 0.400
Be Beryllium atom 6.000 5.600 0.400
Li Lithium atom 31.673 24.330 7.343
Na Sodium atom 35.059 24.110 10.949