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 TPSSh/6-31+G**

species name calculated experimental difference
NaLi lithium sodium 35.160 39.999 -4.839
PCl3 Phosphorus trichloride 8.717 10.634 -1.917
CS2 Carbon disulfide 6.840 8.749 -1.909
Cl2 Chlorine diatomic 3.129 4.610 -1.481
Br2 Bromine diatomic 5.286 6.431 -1.145
SiH4 Silane 3.645 4.777 -1.132
CH3Br methyl bromide 4.489 5.610 -1.121
CH3SCH3 Dimethyl sulfide 6.455 7.550 -1.095
HBr hydrogen bromide 2.534 3.616 -1.082
CCl4 Carbon tetrachloride 8.944 10.002 -1.059
H2S Hydrogen sulfide 2.583 3.631 -1.048
BrCN Cyanogen bromide 4.776 5.824 -1.047
CH3Cl Methyl chloride 3.407 4.416 -1.009
HCl Hydrogen chloride 1.547 2.515 -0.967
CH2F2 Methane, difluoro- 2.338 3.200 -0.862
PH3 Phosphine 3.417 4.237 -0.820
PF3 Phosphorus trifluoride 3.641 4.414 -0.773
CF2Cl2 difluorodichloromethane 5.638 6.370 -0.733
CF3Cl Methane, chlorotrifluoro- 4.079 4.740 -0.662
C2H2 Acetylene 2.828 3.487 -0.659
CH3OCH3 Dimethyl ether 4.505 5.160 -0.655
CFCl3 Trichloromonofluoromethane 7.278 7.931 -0.653
CH3CH2OH Ethanol 4.476 5.112 -0.636
C3H6 Cyclopropane 5.015 5.640 -0.625
C7H16 heptane 12.670 13.288 -0.617
C6H14 Hexane 10.877 11.447 -0.570
C2H4 Ethylene 3.634 4.188 -0.554
C2N2 Cyanogen 4.490 5.015 -0.525
C2H6 Ethane 3.706 4.226 -0.521
H2CO Formaldehyde 2.278 2.770 -0.492
C5H5N Pyridine 9.002 9.493 -0.491
C5H12 Pentane 9.088 9.579 -0.491
NH3 Ammonia 1.618 2.103 -0.485
HCN Hydrogen cyanide 2.136 2.593 -0.458
C2H6 Ethane 3.769 4.226 -0.457
H2O Water 1.046 1.501 -0.455
C8H18 Octane 14.476 14.922 -0.446
N2O Nitrous oxide 2.569 2.998 -0.428
CH3NH2 methyl amine 3.326 3.754 -0.427
CH4 Methane 2.026 2.448 -0.422
CH4 Methane 2.026 2.448 -0.422
CH3CH2CH2CH3 Butane 7.269 7.688 -0.419
NO2 Nitrogen dioxide 2.498 2.910 -0.413
HD Deuterium hydride 0.384 0.791 -0.407
H2 Hydrogen diatomic 0.384 0.787 -0.404
D2 Deuterium diatomic 0.384 0.783 -0.400
C6H5F Fluorobenzene 9.809 10.200 -0.391
CH3F Methyl fluoride 2.162 2.540 -0.377
CH3CH2CH2CH3 Butane 7.313 7.688 -0.375
SO2 Sulfur dioxide 3.509 3.882 -0.374
C3H8 Propane 5.548 5.921 -0.373
CH3OH Methyl alcohol 2.710 3.081 -0.371
O2 Oxygen diatomic 1.241 1.562 -0.321
HCOOH Formic acid 3.032 3.319 -0.287
CH3NHCH3 Dimethylamine 5.164 5.447 -0.284
CO2 Carbon dioxide 2.228 2.507 -0.279
NO Nitric oxide 1.432 1.698 -0.266
O2 Oxygen diatomic 1.306 1.562 -0.256
CH2CCH2 allene 5.442 5.690 -0.248
PF5 Phosphorus pentafluoride 3.719 3.948 -0.228
CH3COCH3 Acetone 5.896 6.096 -0.200
CO Carbon monoxide 1.754 1.953 -0.199
CF4 Carbon tetrafluoride 2.653 2.824 -0.171
N2 Nitrogen diatomic 1.544 1.710 -0.166
H2+ Hydrogen cation 0.319 0.469 -0.150
CH3CHO Acetaldehyde 4.164 4.278 -0.115
N(CH3)3 Trimethylamine 7.103 7.076 0.027
CO Carbon monoxide 2.094 1.953 0.141
CH3COCH3 Acetone 6.336 6.096 0.240
SiF4 Silicon tetrafluoride 3.131 2.697 0.434