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/aug-cc-pVDZ

species name calculated experimental difference
NaLi lithium sodium 31.370 39.999 -8.630
CS2 Carbon disulfide 8.078 8.749 -0.671
CH2F2 Methane, difluoro- 2.763 3.200 -0.437
PF3 Phosphorus trifluoride 4.082 4.414 -0.333
BrCN Cyanogen bromide 5.505 5.824 -0.318
Cl2 Chlorine diatomic 4.366 4.610 -0.244
Cl2 Chlorine diatomic 4.366 4.610 -0.244
HBr hydrogen bromide 3.376 3.616 -0.239
CH3Br methyl bromide 5.382 5.610 -0.228
NO2 Nitrogen dioxide 2.739 2.910 -0.172
Br2 Bromine diatomic 6.274 6.431 -0.157
N2O Nitrous oxide 2.885 2.998 -0.113
N2O Nitrous oxide 2.885 2.998 -0.113
PCl3 Phosphorus trichloride 10.528 10.634 -0.106
O2 Oxygen diatomic 1.480 1.562 -0.082
O2 Oxygen diatomic 1.480 1.562 -0.082
HCN Hydrogen cyanide 2.564 2.593 -0.029
HCN Hydrogen cyanide 2.564 2.593 -0.029
HCl Hydrogen chloride 2.490 2.515 -0.024
H2O Water 1.480 1.501 -0.021
H2O Water 1.480 1.501 -0.021
NO Nitric oxide 1.690 1.698 -0.008
NO Nitric oxide 1.690 1.698 -0.008
H2CO Formaldehyde 2.765 2.770 -0.005
CF3Cl Methane, chlorotrifluoro- 4.737 4.740 -0.004
CH3Cl Methyl chloride 4.414 4.416 -0.002
H2+ Hydrogen cation 0.483 0.469 0.013
C2H2 Acetylene 3.503 3.487 0.016
H2S Hydrogen sulfide 3.660 3.631 0.029
H2S Hydrogen sulfide 3.660 3.631 0.029
CO Carbon monoxide 1.983 1.953 0.030
CO Carbon monoxide 1.983 1.953 0.030
C3H6 Cyclopropane 5.671 5.640 0.031
CO2 Carbon dioxide 2.551 2.507 0.043
C2H4 Ethylene 4.250 4.188 0.062
SO2 Sulfur dioxide 3.952 3.882 0.070
C2N2 Cyanogen 5.088 5.015 0.073
C2N2 Cyanogen 5.088 5.015 0.073
N2 Nitrogen diatomic 1.790 1.710 0.080
CH3SCH3 Dimethyl sulfide 7.639 7.550 0.089
CF4 Carbon tetrafluoride 2.915 2.824 0.090
HD Deuterium hydride 0.884 0.791 0.093
H2 Hydrogen diatomic 0.884 0.787 0.096
H2 Hydrogen diatomic 0.884 0.787 0.096
D2 Deuterium diatomic 0.884 0.783 0.101
NH3 Ammonia 2.227 2.103 0.124
NH3 Ammonia 2.227 2.103 0.124
CH3F Methyl fluoride 2.671 2.540 0.131
HCOOH Formic acid 3.493 3.319 0.174
C5H5N Pyridine 9.701 9.493 0.208
CH3CH2OH Ethanol 5.323 5.112 0.210
CH4 Methane 2.667 2.448 0.219
CH4 Methane 2.667 2.448 0.219
CH3OCH3 Dimethyl ether 5.410 5.160 0.250
CF2Cl2 difluorodichloromethane 6.636 6.370 0.266
PF5 Phosphorus pentafluoride 4.223 3.948 0.276
CH3OH Methyl alcohol 3.358 3.081 0.277
CH3OH Methyl alcohol 3.358 3.081 0.277
C2H6 Ethane 4.517 4.226 0.291
C2H6 Ethane 4.538 4.226 0.311
C6H5F Fluorobenzene 10.526 10.200 0.326
CH3NH2 methyl amine 4.097 3.754 0.343
CH3NH2 methyl amine 4.097 3.754 0.343
SiH4 Silane 5.175 4.777 0.397
CCl4 Carbon tetrachloride 10.468 10.002 0.465
PH3 Phosphine 4.737 4.237 0.500
PH3 Phosphine 4.737 4.237 0.500
C3H8 Propane 6.482 5.921 0.560
CH3CHO Acetaldehyde 4.839 4.278 0.561
CH2CCH2 allene 6.256 5.690 0.566
CH3COCH3 Acetone 6.679 6.096 0.582
CFCl3 Trichloromonofluoromethane 8.559 7.931 0.628
CH3CH2CH2CH3 Butane 8.330 7.688 0.643
CH3NHCH3 Dimethylamine 6.168 5.447 0.721
CH3CH2CH2CH3 Butane 8.429 7.688 0.741
Be Beryllium atom 6.374 5.600 0.774
Be Beryllium atom 6.374 5.600 0.774
C5H12 Pentane 10.387 9.579 0.808
C6H14 Hexane 12.368 11.447 0.920
SiF4 Silicon tetrafluoride 3.687 2.697 0.990
C7H16 heptane 14.359 13.288 1.071
N(CH3)3 Trimethylamine 8.316 7.076 1.240
C8H18 Octane 16.360 14.922 1.437