National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for MP2/cc-pV(T+d)Z

species name calculated experimental difference
ClF3 Chlorine trifluoride 3.177 7.483 -4.306
NaLi lithium sodium 35.864 39.999 -4.136
ClF3 Chlorine trifluoride 3.681 7.483 -3.802
SiH3Cl chlorosilane 5.431 9.113 -3.683
Cl2CS Thiophosgene 7.769 9.573 -1.804
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 16.194 17.886 -1.692
CH2Cl2 Methylene chloride 5.122 6.659 -1.538
O3 Ozone 1.655 3.079 -1.424
C2H6O2S Dimethyl sulfone 7.134 8.401 -1.267
C2H4S Thiirane 5.692 6.910 -1.218
CF2Cl2 difluorodichloromethane 5.248 6.370 -1.122
S Sulfur atom 1.810 2.900 -1.090
CH3CH2SH ethanethiol 6.328 7.380 -1.051
C6H5F Fluorobenzene 9.208 10.200 -0.992
Si2H6 disilane 8.473 9.410 -0.937
H2S Hydrogen sulfide 2.697 3.631 -0.933
H2S Hydrogen sulfide 2.698 3.631 -0.932
CH3CCH propyne 4.657 5.550 -0.893
Cl Chlorine atom 1.304 2.180 -0.876
Cl Chlorine atom 1.304 2.180 -0.876
SF6 Sulfur Hexafluoride 3.622 4.490 -0.868
CH3Cl Methyl chloride 3.565 4.416 -0.851
CH3CH2NH2 Ethylamine 5.063 5.870 -0.806
OCS Carbonyl sulfide 4.315 5.090 -0.775
HCl Hydrogen chloride 1.743 2.515 -0.772
HCl Hydrogen chloride 1.743 2.515 -0.771
CH2CO Ketene 3.667 4.400 -0.732
N2H4 Hydrazine 2.731 3.460 -0.729
C2H4 Ethylene 3.462 4.188 -0.726
CH3CHCHCH3 2-Butene, (E)- 7.171 7.880 -0.709
CH2CHCH3 Propene 5.289 5.990 -0.701
C2F6 hexafluoroethane 3.968 4.668 -0.700
C2H2 Acetylene 2.789 3.487 -0.698
SO2 Sulfur dioxide 3.185 3.882 -0.697
F2SO Thionyl Fluoride 3.251 3.927 -0.676
CH3OCH3 Dimethyl ether 4.493 5.160 -0.666
CH3SH Methanethiol 4.535 5.186 -0.651
C3H6 Cyclopropane 4.991 5.640 -0.649
C2H4O Ethylene oxide 3.792 4.431 -0.638
CH3NO2 Methane, nitro- 4.165 4.800 -0.635
SO3 Sulfur trioxide 3.674 4.297 -0.623
O2 Oxygen diatomic 0.939 1.562 -0.623
C4H2 Diacetylene 6.210 6.811 -0.601
SiH4 Silane 4.182 4.777 -0.596
CH2F2 Methane, difluoro- 2.171 2.761 -0.590
CH2F2 Methane, difluoro- 2.172 2.761 -0.589
NO Nitric oxide 1.131 1.698 -0.567
H2CO Formaldehyde 2.226 2.770 -0.544
CH2CCH2 allene 5.153 5.690 -0.537
N2O Nitrous oxide 2.463 2.998 -0.534
C Carbon atom 1.237 1.760 -0.523
CH3OH Methyl alcohol 2.706 3.210 -0.504
NH3 Ammonia 1.600 2.103 -0.502
HCOOH Formic acid 2.820 3.319 -0.500
PF5 Phosphorus pentafluoride 3.156 3.650 -0.493
HCN Hydrogen cyanide 2.105 2.593 -0.488
H2O Water 1.034 1.501 -0.467
CH3NH2 methyl amine 3.298 3.754 -0.455
PH3 Phosphine 3.810 4.237 -0.427
CH3CN Acetonitrile 3.857 4.280 -0.423
F2 Fluorine diatomic 0.744 1.160 -0.416
H Hydrogen atom 0.259 0.667 -0.407
O Oxygen atom 0.395 0.802 -0.407
CH3F Methyl fluoride 2.159 2.540 -0.381
CH3NHCH3 Dimethylamine 5.093 5.447 -0.355
F Fluorine atom 0.237 0.557 -0.320
C2H6 Ethane 3.926 4.226 -0.300
N2 Nitrogen diatomic 1.415 1.710 -0.295
CH3CHO Acetaldehyde 4.004 4.278 -0.274
CO2 Carbon dioxide 2.234 2.507 -0.273
HF Hydrogen fluoride 0.528 0.800 -0.273
C3H8 Propane 5.656 5.921 -0.266
CH4 Methane 2.197 2.448 -0.251
CO Carbon monoxide 1.704 1.953 -0.249
Ne Neon atom 0.152 0.381 -0.229
H2 Hydrogen diatomic 0.575 0.787 -0.213
D2 Deuterium diatomic 0.575 0.783 -0.208
He Helium atom 0.094 0.208 -0.114