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/cc-pVDZ

species name calculated experimental difference
PCl3 Phosphorus trichloride 7.395 10.634 -3.238
CCl4 Carbon tetrachloride 7.058 10.002 -2.945
CS2 Carbon disulfide 6.219 8.749 -2.530
CFCl3 Trichloromonofluoromethane 5.667 7.931 -2.264
CF2Cl2 difluorodichloromethane 4.293 6.370 -2.077
Cl2 Chlorine diatomic 2.602 4.610 -2.008
NO2 Nitrogen dioxide 0.996 2.910 -1.915
CH3SCH3 Dimethyl sulfide 5.714 7.550 -1.836
CF3Cl Methane, chlorotrifluoro- 2.985 4.740 -1.755
C6H5F Fluorobenzene 8.492 10.200 -1.708
PF3 Phosphorus trifluoride 2.825 4.414 -1.589
H2S Hydrogen sulfide 2.174 3.631 -1.457
H2S Hydrogen sulfide 2.174 3.631 -1.457
CH3Cl Methyl chloride 3.007 4.416 -1.409
CH2F2 Methane, difluoro- 1.857 3.200 -1.343
HCl Hydrogen chloride 1.254 2.515 -1.261
C2N2 Cyanogen 3.762 5.015 -1.252
C2N2 Cyanogen 3.762 5.015 -1.252
C2H2 Acetylene 2.331 3.487 -1.156
Ar Argon atom 0.566 1.664 -1.098
CH3OCH3 Dimethyl ether 4.066 5.160 -1.094
C2H4 Ethylene 3.096 4.188 -1.091
CH3CH2OH Ethanol 4.038 5.112 -1.074
SO2 Sulfur dioxide 2.826 3.882 -1.057
C5H12 Pentane 8.526 9.579 -1.052
CH2CCH2 allene 4.648 5.690 -1.042
C3H6 Cyclopropane 4.607 5.640 -1.033
CF4 Carbon tetrafluoride 1.806 2.824 -1.018
SiH4 Silane 3.834 4.777 -0.944
CH3COCH3 Acetone 5.197 6.096 -0.899
HCOOH Formic acid 2.430 3.319 -0.889
PH3 Phosphine 3.372 4.237 -0.864
PH3 Phosphine 3.372 4.237 -0.864
N2O Nitrous oxide 2.139 2.998 -0.859
N2O Nitrous oxide 2.139 2.998 -0.859
O2 Oxygen diatomic 0.708 1.562 -0.854
O2 Oxygen diatomic 0.708 1.562 -0.854
NO Nitric oxide 0.853 1.698 -0.845
NO Nitric oxide 0.853 1.698 -0.845
CH3NHCH3 Dimethylamine 4.617 5.447 -0.830
CH3NH2 methyl amine 2.924 3.754 -0.830
CH3NH2 methyl amine 2.924 3.754 -0.830
CH3CH2CH2CH3 Butane 6.875 7.688 -0.813
H2CO Formaldehyde 1.957 2.770 -0.812
NH3 Ammonia 1.294 2.103 -0.809
NH3 Ammonia 1.294 2.103 -0.809
HCN Hydrogen cyanide 1.804 2.593 -0.789
N(CH3)3 Trimethylamine 6.326 7.076 -0.750
C Carbon atom 1.025 1.760 -0.735
H2O Water 0.773 1.501 -0.728
CH3OH Methyl alcohol 2.379 3.081 -0.702
C3H8 Propane 5.234 5.921 -0.688
CH3CHO Acetaldehyde 3.630 4.278 -0.648
CH3F Methyl fluoride 1.902 2.540 -0.638
C2H6 Ethane 3.596 4.226 -0.631
CO2 Carbon dioxide 1.915 2.507 -0.592
H Hydrogen atom 0.093 0.667 -0.574
O Oxygen atom 0.269 0.802 -0.533
N Nitrogen atom 0.575 1.100 -0.525
N2 Nitrogen diatomic 1.208 1.710 -0.502
CH4 Methane 1.952 2.448 -0.496
CH4 Methane 1.952 2.448 -0.496
CO Carbon monoxide 1.465 1.953 -0.488
CO Carbon monoxide 1.465 1.953 -0.488
F Fluorine atom 0.135 0.557 -0.422
H2 Hydrogen diatomic 0.437 0.787 -0.351
H2 Hydrogen diatomic 0.437 0.787 -0.351
Ne Neon atom 0.071 0.381 -0.310
Ne Neon atom 0.071 0.381 -0.310
SiF4 Silicon tetrafluoride 2.483 2.697 -0.214
He Helium atom 0.045 0.208 -0.163
Be Beryllium atom 6.031 5.600 0.431