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/aug-cc-pVDZ

species name calculated experimental difference
NO2 Nitrogen dioxide 1.370 2.910 -1.541
CH2F2 Methane, difluoro- 2.582 3.200 -0.618
PF3 Phosphorus trifluoride 3.907 4.414 -0.508
PCl3 Phosphorus trichloride 10.219 10.634 -0.414
Cl2 Chlorine diatomic 4.325 4.610 -0.285
CS2 Carbon disulfide 8.470 8.749 -0.279
O2 Oxygen diatomic 1.284 1.562 -0.278
O2 Oxygen diatomic 1.284 1.562 -0.278
NO Nitric oxide 1.437 1.698 -0.261
NO Nitric oxide 1.437 1.698 -0.261
CH3SCH3 Dimethyl sulfide 7.309 7.550 -0.241
Ar Argon atom 1.447 1.664 -0.218
CH3Cl Methyl chloride 4.246 4.416 -0.170
C3H6 Cyclopropane 5.475 5.640 -0.165
H2CO Formaldehyde 2.606 2.770 -0.164
CH3OCH3 Dimethyl ether 5.011 5.160 -0.149
SiH4 Silane 4.632 4.777 -0.146
O Oxygen atom 0.657 0.802 -0.145
H2S Hydrogen sulfide 3.487 3.631 -0.143
H2S Hydrogen sulfide 3.487 3.631 -0.143
HCl Hydrogen chloride 2.375 2.515 -0.140
CH3CH2OH Ethanol 4.975 5.112 -0.137
C2N2 Cyanogen 4.881 5.015 -0.134
C2N2 Cyanogen 4.881 5.015 -0.134
F Fluorine atom 0.433 0.557 -0.124
H2O Water 1.378 1.501 -0.123
C Carbon atom 1.659 1.760 -0.101
HCN Hydrogen cyanide 2.494 2.593 -0.099
C2H4 Ethylene 4.094 4.188 -0.093
N Nitrogen atom 1.008 1.100 -0.092
C2H2 Acetylene 3.397 3.487 -0.090
Ne Neon atom 0.295 0.381 -0.086
Ne Neon atom 0.295 0.381 -0.086
CH3F Methyl fluoride 2.494 2.540 -0.046
NH3 Ammonia 2.081 2.103 -0.022
NH3 Ammonia 2.081 2.103 -0.022
N2O Nitrous oxide 2.980 2.998 -0.018
N2O Nitrous oxide 2.980 2.998 -0.018
H2 Hydrogen diatomic 0.771 0.787 -0.016
H2 Hydrogen diatomic 0.771 0.787 -0.016
CO Carbon monoxide 1.961 1.953 0.008
CO Carbon monoxide 1.961 1.953 0.008
H Hydrogen atom 0.683 0.667 0.016
HCOOH Formic acid 3.339 3.319 0.019
N2 Nitrogen diatomic 1.733 1.710 0.022
CH4 Methane 2.487 2.448 0.039
CH4 Methane 2.487 2.448 0.039
C2H6 Ethane 4.272 4.226 0.046
CCl4 Carbon tetrachloride 10.063 10.002 0.060
CH3OH Methyl alcohol 3.144 3.081 0.064
CH3NH2 methyl amine 3.841 3.754 0.087
CH3NH2 methyl amine 3.841 3.754 0.087
CO2 Carbon dioxide 2.638 2.507 0.131
C3H8 Propane 6.090 5.921 0.168
SO2 Sulfur dioxide 4.055 3.882 0.173
CH3COCH3 Acetone 6.279 6.096 0.183
CH3CHO Acetaldehyde 4.503 4.278 0.225
C6H5F Fluorobenzene 10.429 10.200 0.229
CH3CH2CH2CH3 Butane 7.923 7.688 0.235
PH3 Phosphine 4.484 4.237 0.247
PH3 Phosphine 4.484 4.237 0.247
CH3NHCH3 Dimethylamine 5.703 5.447 0.256
CH2CCH2 allene 6.025 5.690 0.335
N(CH3)3 Trimethylamine 7.649 7.076 0.573