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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 mPW1PW91/6-31G(2df,p)

species name calculated experimental difference
NaLi lithium sodium 33.248 39.999 -6.752
PCl3 Phosphorus trichloride 8.566 10.634 -2.068
CS2 Carbon disulfide 6.801 8.749 -1.947
C5H5N Pyridine 7.820 9.493 -1.673
C7H16 heptane 11.670 13.288 -1.617
C8H18 Octane 13.340 14.922 -1.582
CH3SCH3 Dimethyl sulfide 5.990 7.550 -1.560
CCl4 Carbon tetrachloride 8.492 10.002 -1.510
C6H14 Hexane 10.011 11.447 -1.436
C5H12 Pentane 8.365 9.579 -1.213
Cl2 Chlorine diatomic 3.405 4.610 -1.205
Cl2 Chlorine diatomic 3.405 4.610 -1.205
PF3 Phosphorus trifluoride 3.274 4.414 -1.141
BrCN Cyanogen bromide 4.713 5.824 -1.111
C3H6 Cyclopropane 4.547 5.640 -1.093
C2H2 Acetylene 2.422 3.487 -1.064
H2S Hydrogen sulfide 2.591 3.631 -1.040
H2S Hydrogen sulfide 2.591 3.631 -1.040
CH3Br methyl bromide 4.581 5.610 -1.029
CH2F2 Methane, difluoro- 2.172 3.200 -1.028
CH3OCH3 Dimethyl ether 4.132 5.160 -1.027
C2H4 Ethylene 3.163 4.188 -1.025
CF2Cl2 difluorodichloromethane 5.349 6.370 -1.021
CH3Cl Methyl chloride 3.400 4.416 -1.016
SiH4 Silane 3.763 4.777 -1.014
CH3CH2OH Ethanol 4.099 5.112 -1.013
CH3CH2CH2CH3 Butane 6.688 7.688 -1.000
CFCl3 Trichloromonofluoromethane 6.933 7.931 -0.998
CH3CH2CH2CH3 Butane 6.736 7.688 -0.951
CF3Cl Methane, chlorotrifluoro- 3.796 4.740 -0.945
C2N2 Cyanogen 4.106 5.015 -0.908
C2N2 Cyanogen 4.106 5.015 -0.908
CH2CCH2 allene 4.808 5.690 -0.882
CH3COCH3 Acetone 5.230 6.096 -0.866
SO2 Sulfur dioxide 3.047 3.882 -0.835
CH3NHCH3 Dimethylamine 4.630 5.447 -0.817
N(CH3)3 Trimethylamine 6.270 7.076 -0.805
HCl Hydrogen chloride 1.712 2.515 -0.802
C3H8 Propane 5.125 5.921 -0.797
PH3 Phosphine 3.444 4.237 -0.792
PH3 Phosphine 3.444 4.237 -0.792
CH3NH2 methyl amine 2.980 3.754 -0.774
CH3NH2 methyl amine 2.980 3.754 -0.774
C2H6 Ethane 3.488 4.226 -0.738
NO2 Nitrogen dioxide 2.180 2.910 -0.730
NH3 Ammonia 1.386 2.103 -0.717
NH3 Ammonia 1.386 2.103 -0.717
HCOOH Formic acid 2.608 3.319 -0.712
C2H6 Ethane 3.536 4.226 -0.690
H2CO Formaldehyde 2.094 2.770 -0.676
Br2 Bromine diatomic 5.760 6.431 -0.671
N2O Nitrous oxide 2.331 2.998 -0.666
N2O Nitrous oxide 2.331 2.998 -0.666
HBr hydrogen bromide 2.953 3.616 -0.663
HCN Hydrogen cyanide 1.933 2.593 -0.660
HCN Hydrogen cyanide 1.933 2.593 -0.660
PF5 Phosphorus pentafluoride 3.297 3.948 -0.651
CH3OH Methyl alcohol 2.496 3.081 -0.585
CH3OH Methyl alcohol 2.496 3.081 -0.585
CH3CHO Acetaldehyde 3.700 4.278 -0.578
H2O Water 0.926 1.501 -0.575
CH4 Methane 1.955 2.448 -0.493
CH4 Methane 1.956 2.448 -0.492
CF4 Carbon tetrafluoride 2.342 2.824 -0.482
CH3F Methyl fluoride 2.071 2.540 -0.469
CO2 Carbon dioxide 2.056 2.507 -0.451
O2 Oxygen diatomic 1.131 1.562 -0.431
HD Deuterium hydride 0.374 0.791 -0.416
NO Nitric oxide 1.283 1.698 -0.415
NO Nitric oxide 1.283 1.698 -0.415
H2 Hydrogen diatomic 0.374 0.787 -0.413
H2 Hydrogen diatomic 0.374 0.787 -0.413
D2 Deuterium diatomic 0.374 0.783 -0.409
CO Carbon monoxide 1.546 1.953 -0.407
CO Carbon monoxide 1.546 1.953 -0.407
O2 Oxygen diatomic 1.192 1.562 -0.370
O2 Oxygen diatomic 1.192 1.562 -0.370
N2 Nitrogen diatomic 1.403 1.710 -0.307
N2 Nitrogen diatomic 1.403 1.710 -0.307
CO Carbon monoxide 1.705 1.953 -0.248
H2+ Hydrogen cation 0.306 0.469 -0.163
SiF4 Silicon tetrafluoride 2.877 2.697 0.180