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 MP2/6-31+G**

species name calculated experimental difference
PCl3 Phosphorus trichloride 8.379 10.634 -2.255
Cl2 Chlorine diatomic 3.094 4.610 -1.516
CCl4 Carbon tetrachloride 8.507 10.002 -1.496
CS2 Carbon disulfide 7.260 8.749 -1.488
SiH4 Silane 3.430 4.777 -1.347
CH3SCH3 Dimethyl sulfide 6.232 7.550 -1.318
NO2 Nitrogen dioxide 1.617 2.910 -1.293
CH3Cl Methyl chloride 3.301 4.416 -1.115
H2S Hydrogen sulfide 2.524 3.631 -1.107
H2S Hydrogen sulfide 2.524 3.631 -1.107
C6H14 Hexane 10.356 11.447 -1.091
HCl Hydrogen chloride 1.509 2.515 -1.006
CFCl3 Trichloromonofluoromethane 6.944 7.931 -0.987
CF2Cl2 difluorodichloromethane 5.392 6.370 -0.979
CH2F2 Methane, difluoro- 2.242 3.200 -0.958
Ar Argon atom 0.742 1.664 -0.923
PH3 Phosphine 3.318 4.237 -0.919
PH3 Phosphine 3.318 4.237 -0.919
C5H12 Pentane 8.662 9.579 -0.916
PF3 Phosphorus trifluoride 3.538 4.414 -0.876
CH3OCH3 Dimethyl ether 4.293 5.160 -0.867
CH3CH2OH Ethanol 4.276 5.112 -0.837
CF3Cl Methane, chlorotrifluoro- 3.914 4.740 -0.827
C2H2 Acetylene 2.693 3.487 -0.794
C3H6 Cyclopropane 4.849 5.640 -0.791
C2N2 Cyanogen 4.276 5.015 -0.739
C2N2 Cyanogen 4.276 5.015 -0.739
CH3CH2CH2CH3 Butane 6.974 7.688 -0.714
C2H4 Ethylene 3.480 4.188 -0.708
H Hydrogen atom 0.038 0.667 -0.629
C3H8 Propane 5.298 5.921 -0.624
C2H6 Ethane 3.607 4.226 -0.619
C5H5N Pyridine 8.892 9.493 -0.602
NO Nitric oxide 1.129 1.698 -0.569
NO Nitric oxide 1.129 1.698 -0.569
CH3NH2 methyl amine 3.186 3.754 -0.567
CH3NH2 methyl amine 3.186 3.754 -0.567
C6H5F Fluorobenzene 9.634 10.200 -0.566
H2CO Formaldehyde 2.203 2.770 -0.566
NH3 Ammonia 1.552 2.103 -0.551
NH3 Ammonia 1.552 2.103 -0.551
C Carbon atom 1.216 1.760 -0.544
CH3NHCH3 Dimethylamine 4.914 5.447 -0.533
O2 Oxygen diatomic 1.034 1.562 -0.528
O2 Oxygen diatomic 1.034 1.562 -0.528
HCN Hydrogen cyanide 2.066 2.593 -0.527
CH4 Methane 1.941 2.448 -0.507
CH4 Methane 1.941 2.448 -0.507
H2O Water 1.004 1.501 -0.497
CH3OH Methyl alcohol 2.599 3.081 -0.482
CH2CCH2 allene 5.225 5.690 -0.465
CH3F Methyl fluoride 2.081 2.540 -0.459
H2 Hydrogen diatomic 0.361 0.787 -0.427
H2 Hydrogen diatomic 0.361 0.787 -0.427
PF5 Phosphorus pentafluoride 3.548 3.948 -0.400
N Nitrogen atom 0.735 1.100 -0.365
HCOOH Formic acid 2.971 3.319 -0.348
O Oxygen atom 0.460 0.802 -0.342
N(CH3)3 Trimethylamine 6.757 7.076 -0.319
N2O Nitrous oxide 2.686 2.998 -0.312
N2O Nitrous oxide 2.686 2.998 -0.312
CH3CHO Acetaldehyde 3.982 4.278 -0.296
CF4 Carbon tetrafluoride 2.555 2.824 -0.270
SO2 Sulfur dioxide 3.634 3.882 -0.248
F Fluorine atom 0.330 0.557 -0.227
N2 Nitrogen diatomic 1.515 1.710 -0.195
CO Carbon monoxide 1.768 1.953 -0.185
CO Carbon monoxide 1.768 1.953 -0.185
CO2 Carbon dioxide 2.344 2.507 -0.164
He Helium atom 0.057 0.208 -0.152
Ne Neon atom 0.259 0.381 -0.122
Ne Neon atom 0.259 0.381 -0.122
SiF4 Silicon tetrafluoride 2.976 2.697 0.279
Be Beryllium atom 5.995 5.600 0.395
Be Beryllium atom 5.995 5.600 0.395
Li Lithium atom 26.967 24.330 2.637
Na Sodium atom 35.302 24.110 11.192