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 LSDA/cc-pV(T+d)Z

species name calculated experimental difference
NaLi lithium sodium 31.231 39.999 -8.769
S Sulfur atom 1.857 2.900 -1.043
CH2F2 Methane, difluoro- 2.335 3.200 -0.865
H2S Hydrogen sulfide 2.837 3.631 -0.794
C5H5N Pyridine 8.736 9.493 -0.757
C6H5F Fluorobenzene 9.482 10.200 -0.718
NO2 Nitrogen dioxide 2.206 2.910 -0.704
HCl Hydrogen chloride 1.813 2.515 -0.701
N2O Nitrous oxide 2.411 2.998 -0.587
C2H2 Acetylene 2.907 3.487 -0.580
C2H4 Ethylene 3.651 4.188 -0.537
C2N2 Cyanogen 4.494 5.015 -0.521
O2 Oxygen diatomic 1.113 1.562 -0.449
CF4 Carbon tetrafluoride 2.380 2.824 -0.444
C3H6 Cyclopropane 5.216 5.640 -0.424
NH3 Ammonia 1.683 2.103 -0.420
H2O Water 1.084 1.501 -0.417
HCN Hydrogen cyanide 2.184 2.593 -0.409
NO Nitric oxide 1.294 1.698 -0.404
H2CO Formaldehyde 2.386 2.770 -0.383
HCOOH Formic acid 2.974 3.319 -0.345
CH3CH2OH Ethanol 4.785 5.112 -0.327
CO2 Carbon dioxide 2.183 2.507 -0.324
CH3OCH3 Dimethyl ether 4.877 5.160 -0.283
N2 Nitrogen diatomic 1.458 1.710 -0.252
CH2CCH2 allene 5.448 5.690 -0.242
CH3NH2 methyl amine 3.514 3.754 -0.239
CO Carbon monoxide 1.728 1.953 -0.225
CH3F Methyl fluoride 2.318 2.540 -0.222
CH3OH Methyl alcohol 2.895 3.081 -0.186
PH3 Phosphine 4.073 4.237 -0.163
HD Deuterium hydride 0.638 0.791 -0.152
H2 Hydrogen diatomic 0.638 0.787 -0.149
D2 Deuterium diatomic 0.638 0.783 -0.145
CH4 Methane 2.344 2.448 -0.104
C2H6 Ethane 4.179 4.226 -0.048
H2+ Hydrogen cation 0.437 0.469 -0.032
CH3COCH3 Acetone 6.071 6.096 -0.025
CH3CHO Acetaldehyde 4.320 4.278 0.042
CH3NHCH3 Dimethylamine 5.524 5.447 0.077
C3H8 Propane 6.046 5.921 0.125
C5H12 Pentane 9.779 9.579 0.200
CH3CH2CH2CH3 Butane 7.908 7.688 0.220
C6H14 Hexane 11.673 11.447 0.226
C7H16 heptane 13.579 13.288 0.291
N(CH3)3 Trimethylamine 7.537 7.076 0.461