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 mPW1PW91/cc-pV(T+d)Z

species name calculated experimental difference
NaLi lithium sodium 34.186 39.999 -5.813
Li Lithium atom 21.911 24.330 -2.419
S Sulfur atom 1.866 2.900 -1.034
CH2F2 Methane, difluoro- 2.213 3.200 -0.987
C5H5N Pyridine 8.522 9.493 -0.971
C6H5F Fluorobenzene 9.253 10.200 -0.947
H2S Hydrogen sulfide 2.761 3.631 -0.869
Cl Chlorine atom 1.342 2.180 -0.838
HCl Hydrogen chloride 1.784 2.515 -0.731
NO2 Nitrogen dioxide 2.191 2.910 -0.720
C2N2 Cyanogen 4.360 5.015 -0.654
N2O Nitrous oxide 2.364 2.998 -0.634
C2H2 Acetylene 2.856 3.487 -0.631
C2H4 Ethylene 3.560 4.188 -0.628
C3H6 Cyclopropane 5.028 5.640 -0.612
CH3CH2OH Ethanol 4.522 5.112 -0.590
CH3OCH3 Dimethyl ether 4.583 5.160 -0.577
CF4 Carbon tetrafluoride 2.279 2.824 -0.545
HCOOH Formic acid 2.810 3.319 -0.510
H2CO Formaldehyde 2.263 2.770 -0.507
NH3 Ammonia 1.618 2.103 -0.485
H2O Water 1.041 1.501 -0.460
HCN Hydrogen cyanide 2.136 2.593 -0.457
C Carbon atom 1.314 1.760 -0.446
O2 Oxygen diatomic 1.128 1.562 -0.434
NO Nitric oxide 1.280 1.698 -0.418
C7H16 heptane 12.873 13.288 -0.414
B Boron atom 2.616 3.030 -0.414
CH3NH2 methyl amine 3.346 3.754 -0.408
O Oxygen atom 0.402 0.802 -0.400
CO2 Carbon dioxide 2.117 2.507 -0.391
H Hydrogen atom 0.286 0.667 -0.381
C6H14 Hexane 11.066 11.447 -0.381
CH2CCH2 allene 5.327 5.690 -0.363
CH3COCH3 Acetone 5.752 6.096 -0.344
CH3F Methyl fluoride 2.202 2.540 -0.338
CH3OH Methyl alcohol 2.749 3.081 -0.332
PH3 Phosphine 3.914 4.237 -0.322
F Fluorine atom 0.241 0.557 -0.316
C5H12 Pentane 9.272 9.579 -0.307
N2 Nitrogen diatomic 1.432 1.710 -0.278
CO Carbon monoxide 1.676 1.953 -0.277
CH3NHCH3 Dimethylamine 5.188 5.447 -0.260
C2H6 Ethane 3.982 4.226 -0.244
Ne Neon atom 0.155 0.381 -0.226
CH3CHO Acetaldehyde 4.066 4.278 -0.212
CH4 Methane 2.236 2.448 -0.212
HD Deuterium hydride 0.597 0.791 -0.194
H2 Hydrogen diatomic 0.597 0.787 -0.191
CH3CH2CH2CH3 Butane 7.499 7.688 -0.188
D2 Deuterium diatomic 0.597 0.783 -0.186
C3H8 Propane 5.738 5.921 -0.183
He Helium atom 0.096 0.208 -0.112
H2+ Hydrogen cation 0.402 0.469 -0.068
N(CH3)3 Trimethylamine 7.050 7.076 -0.026
Na Sodium atom 24.205 24.110 0.095
Be Beryllium atom 6.367 5.600 0.767