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 MP2/3-21G*

species name calculated experimental difference
NO2 Nitrogen dioxide -1.633 2.910 -4.544
PCl3 Phosphorus trichloride 6.928 10.634 -3.705
CCl4 Carbon tetrachloride 6.819 10.002 -3.183
C6H5F Fluorobenzene 7.324 10.200 -2.876
C5H5N Pyridine 6.767 9.493 -2.726
CS2 Carbon disulfide 6.177 8.749 -2.571
CFCl3 Trichloromonofluoromethane 5.470 7.931 -2.461
C6H14 Hexane 9.016 11.447 -2.431
CH3SCH3 Dimethyl sulfide 5.142 7.550 -2.408
CF2Cl2 difluorodichloromethane 4.068 6.370 -2.303
PF3 Phosphorus trifluoride 2.328 4.414 -2.087
Cl2 Chlorine diatomic 2.525 4.610 -2.085
CF3Cl Methane, chlorotrifluoro- 2.684 4.740 -2.056
C5H12 Pentane 7.524 9.579 -2.055
C2N2 Cyanogen 3.111 5.015 -1.903
C2N2 Cyanogen 3.111 5.015 -1.903
PF5 Phosphorus pentafluoride 2.066 3.948 -1.881
CH2CCH2 allene 3.958 5.690 -1.732
C2H2 Acetylene 1.781 3.487 -1.706
SiH4 Silane 3.089 4.777 -1.689
H2S Hydrogen sulfide 1.974 3.631 -1.657
H2S Hydrogen sulfide 1.974 3.631 -1.657
CH3CH2CH2CH3 Butane 6.048 7.688 -1.640
CH3Cl Methyl chloride 2.782 4.416 -1.634
CH2F2 Methane, difluoro- 1.583 3.200 -1.617
C2H4 Ethylene 2.591 4.188 -1.597
C3H6 Cyclopropane 4.047 5.640 -1.593
CH3COCH3 Acetone 4.531 6.096 -1.565
CH3OCH3 Dimethyl ether 3.601 5.160 -1.558
N(CH3)3 Trimethylamine 5.522 7.076 -1.554
CH3CH2OH Ethanol 3.569 5.112 -1.544
CH3NHCH3 Dimethylamine 4.034 5.447 -1.413
CF4 Carbon tetrafluoride 1.414 2.824 -1.410
PH3 Phosphine 2.851 4.237 -1.386
PH3 Phosphine 2.851 4.237 -1.386
SO2 Sulfur dioxide 2.504 3.882 -1.379
O2 Oxygen diatomic 0.201 1.562 -1.361
O2 Oxygen diatomic 0.201 1.562 -1.361
HCl Hydrogen chloride 1.161 2.515 -1.354
C3H8 Propane 4.587 5.921 -1.334
CH3NH2 methyl amine 2.505 3.754 -1.249
CH3NH2 methyl amine 2.505 3.754 -1.249
HCOOH Formic acid 2.072 3.319 -1.248
NO Nitric oxide 0.500 1.698 -1.198
NO Nitric oxide 0.500 1.698 -1.198
CH3CHO Acetaldehyde 3.120 4.278 -1.158
NH3 Ammonia 0.952 2.103 -1.150
NH3 Ammonia 0.952 2.103 -1.150
HCN Hydrogen cyanide 1.458 2.593 -1.135
H2CO Formaldehyde 1.636 2.770 -1.134
N2O Nitrous oxide 1.890 2.998 -1.108
N2O Nitrous oxide 1.890 2.998 -1.108
Ar Argon atom 0.563 1.664 -1.101
C2H6 Ethane 3.149 4.226 -1.077
CH3OH Methyl alcohol 2.092 3.081 -0.988
H2O Water 0.595 1.501 -0.906
SiF4 Silicon tetrafluoride 1.808 2.697 -0.889
CH3F Methyl fluoride 1.656 2.540 -0.884
CO2 Carbon dioxide 1.671 2.507 -0.836
C Carbon atom 1.000 1.760 -0.760
CH4 Methane 1.690 2.448 -0.758
CH4 Methane 1.690 2.448 -0.758
N2 Nitrogen diatomic 1.013 1.710 -0.697
CO Carbon monoxide 1.286 1.953 -0.667
CO Carbon monoxide 1.286 1.953 -0.667
O Oxygen atom 0.192 0.802 -0.610
N Nitrogen atom 0.541 1.100 -0.559
F Fluorine atom 0.067 0.557 -0.490
Ne Neon atom 0.017 0.381 -0.364
Ne Neon atom 0.017 0.381 -0.364
Be Beryllium atom 5.340 5.600 -0.260
Be Beryllium atom 5.340 5.600 -0.260
Li Lithium atom 31.218 24.330 6.888
Na Sodium atom 33.971 24.110 9.862