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 MP2/6-31G**

species name calculated experimental difference
PCl3 Phosphorus trichloride 7.311 10.634 -3.323
CCl4 Carbon tetrachloride 7.016 10.002 -2.987
CS2 Carbon disulfide 6.506 8.749 -2.242
C6H5F Fluorobenzene 8.017 10.200 -2.183
C5H5N Pyridine 7.373 9.493 -2.120
CH3SCH3 Dimethyl sulfide 5.491 7.550 -2.059
Cl2 Chlorine diatomic 2.641 4.610 -1.969
C6H14 Hexane 9.498 11.447 -1.950
CF2Cl2 difluorodichloromethane 4.450 6.370 -1.921
C5H12 Pentane 7.941 9.579 -1.638
NO2 Nitrogen dioxide 1.280 2.910 -1.630
SiH4 Silane 3.171 4.777 -1.607
CF3Cl Methane, chlorotrifluoro- 3.176 4.740 -1.564
H2S Hydrogen sulfide 2.136 3.631 -1.494
H2S Hydrogen sulfide 2.136 3.631 -1.494
CH3Cl Methyl chloride 2.928 4.416 -1.487
PF3 Phosphorus trifluoride 2.930 4.414 -1.485
C2H2 Acetylene 2.093 3.487 -1.393
CH2CCH2 allene 4.328 5.690 -1.362
C2H4 Ethylene 2.855 4.188 -1.332
C3H6 Cyclopropane 4.316 5.640 -1.324
C2N2 Cyanogen 3.695 5.015 -1.319
C2N2 Cyanogen 3.695 5.015 -1.319
CH3OCH3 Dimethyl ether 3.857 5.160 -1.303
CH3CH2CH2CH3 Butane 6.398 7.688 -1.290
CH3CH2OH Ethanol 3.833 5.112 -1.280
CH2F2 Methane, difluoro- 1.923 3.200 -1.277
HCl Hydrogen chloride 1.243 2.515 -1.272
PH3 Phosphine 2.983 4.237 -1.254
PH3 Phosphine 2.983 4.237 -1.254
N(CH3)3 Trimethylamine 5.902 7.076 -1.174
CH3COCH3 Acetone 4.924 6.096 -1.172
CH3NHCH3 Dimethylamine 4.351 5.447 -1.096
Ar Argon atom 0.591 1.664 -1.073
C3H8 Propane 4.870 5.921 -1.051
PF5 Phosphorus pentafluoride 2.898 3.948 -1.049
CH3NH2 methyl amine 2.779 3.754 -0.974
CH3NH2 methyl amine 2.779 3.754 -0.974
SO2 Sulfur dioxide 2.975 3.882 -0.908
HCOOH Formic acid 2.415 3.319 -0.905
HCN Hydrogen cyanide 1.711 2.593 -0.882
NH3 Ammonia 1.223 2.103 -0.880
NH3 Ammonia 1.223 2.103 -0.880
C2H6 Ethane 3.357 4.226 -0.869
H2CO Formaldehyde 1.909 2.770 -0.860
NO Nitric oxide 0.865 1.698 -0.834
NO Nitric oxide 0.865 1.698 -0.834
CF4 Carbon tetrafluoride 1.999 2.824 -0.826
CH3CHO Acetaldehyde 3.453 4.278 -0.825
C Carbon atom 0.954 1.760 -0.806
CH3OH Methyl alcohol 2.295 3.081 -0.785
O2 Oxygen diatomic 0.793 1.562 -0.769
O2 Oxygen diatomic 0.793 1.562 -0.769
N2O Nitrous oxide 2.232 2.998 -0.765
N2O Nitrous oxide 2.232 2.998 -0.765
H2O Water 0.765 1.501 -0.736
CH3F Methyl fluoride 1.883 2.540 -0.657
H Hydrogen atom 0.038 0.667 -0.629
CH4 Methane 1.830 2.448 -0.618
CH4 Methane 1.830 2.448 -0.618
Be Beryllium atom 5.029 5.600 -0.571
Be Beryllium atom 5.029 5.600 -0.571
CO2 Carbon dioxide 1.965 2.507 -0.542
CO Carbon monoxide 1.439 1.953 -0.514
CO Carbon monoxide 1.439 1.953 -0.514
N Nitrogen atom 0.605 1.100 -0.495
N2 Nitrogen diatomic 1.253 1.710 -0.457
O Oxygen atom 0.353 0.802 -0.449
H2 Hydrogen diatomic 0.361 0.787 -0.427
H2 Hydrogen diatomic 0.361 0.787 -0.427
F Fluorine atom 0.248 0.557 -0.309
SiF4 Silicon tetrafluoride 2.430 2.697 -0.267
Ne Neon atom 0.183 0.381 -0.198
Ne Neon atom 0.183 0.381 -0.198
He Helium atom 0.057 0.208 -0.152
Li Lithium atom 25.594 24.330 1.264
Na Sodium atom 33.229 24.110 9.120