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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 B3PW91/6-311G**

species name calculated experimental difference
NaLi lithium sodium 34.335 39.999 -5.665
PCl3 Phosphorus trichloride 7.876 10.634 -2.757
CS2 Carbon disulfide 6.222 8.749 -2.527
CCl4 Carbon tetrachloride 7.625 10.002 -2.378
HI Hydrogen iodide 3.228 5.453 -2.225
Li Lithium atom 22.133 24.330 -2.197
Cl2 Chlorine diatomic 2.603 4.610 -2.007
Cl2 Chlorine diatomic 2.603 4.610 -2.007
CFCl3 Trichloromonofluoromethane 6.074 7.931 -1.857
BrCN Cyanogen bromide 4.016 5.824 -1.807
CF2Cl2 difluorodichloromethane 4.564 6.370 -1.807
CH3Br methyl bromide 3.852 5.610 -1.758
CF3Cl Methane, chlorotrifluoro- 3.154 4.740 -1.587
CH3SCH3 Dimethyl sulfide 5.997 7.550 -1.553
PF3 Phosphorus trifluoride 2.890 4.414 -1.525
C6H5F Fluorobenzene 8.730 10.200 -1.470
C5H5N Pyridine 8.033 9.493 -1.460
Cl Chlorine atom 0.721 2.180 -1.459
CH3Cl Methyl chloride 3.098 4.416 -1.318
H2S Hydrogen sulfide 2.326 3.631 -1.304
H2S Hydrogen sulfide 2.326 3.631 -1.304
CH2F2 Methane, difluoro- 1.938 3.200 -1.262
HCl Hydrogen chloride 1.322 2.515 -1.193
PF5 Phosphorus pentafluoride 2.779 3.948 -1.169
Ar Argon atom 0.521 1.664 -1.143
SO2 Sulfur dioxide 2.852 3.882 -1.031
C2H2 Acetylene 2.463 3.487 -1.024
C2N2 Cyanogen 4.013 5.015 -1.001
C2N2 Cyanogen 4.013 5.015 -1.001
NO2 Nitrogen dioxide 1.952 2.910 -0.958
CH3OCH3 Dimethyl ether 4.244 5.160 -0.916
CF4 Carbon tetrafluoride 1.911 2.824 -0.913
C2H4 Ethylene 3.287 4.188 -0.900
CH3CH2OH Ethanol 4.231 5.112 -0.881
N2O Nitrous oxide 2.131 2.998 -0.867
N2O Nitrous oxide 2.131 2.998 -0.867
C3H6 Cyclopropane 4.789 5.640 -0.851
SiH4 Silane 3.931 4.777 -0.846
C6H14 Hexane 10.637 11.447 -0.810
HCOOH Formic acid 2.533 3.319 -0.786
C8H18 Octane 14.153 14.922 -0.769
CH2CCH2 allene 4.955 5.690 -0.735
H2CO Formaldehyde 2.042 2.770 -0.728
HCN Hydrogen cyanide 1.891 2.593 -0.703
HCN Hydrogen cyanide 1.891 2.593 -0.703
B Boron atom 2.328 3.030 -0.702
PH3 Phosphine 3.538 4.237 -0.699
PH3 Phosphine 3.538 4.237 -0.699
NH3 Ammonia 1.404 2.103 -0.698
NH3 Ammonia 1.404 2.103 -0.698
C5H12 Pentane 8.896 9.579 -0.683
CH3NH2 methyl amine 3.074 3.754 -0.679
CH3NH2 methyl amine 3.074 3.754 -0.679
O2 Oxygen diatomic 0.893 1.562 -0.669
CH3COCH3 Acetone 5.441 6.096 -0.655
C Carbon atom 1.110 1.760 -0.650
CO2 Carbon dioxide 1.865 2.507 -0.642
H2O Water 0.867 1.501 -0.634
CH3NHCH3 Dimethylamine 4.848 5.447 -0.599
O2 Oxygen diatomic 0.973 1.562 -0.589
O2 Oxygen diatomic 0.973 1.562 -0.589
CH3OH Methyl alcohol 2.492 3.081 -0.589
CH3OH Methyl alcohol 2.492 3.081 -0.589
NO Nitric oxide 1.111 1.698 -0.587
NO Nitric oxide 1.111 1.698 -0.587
CH3F Methyl fluoride 1.968 2.540 -0.572
CH3CH2CH2CH3 Butane 7.116 7.688 -0.572
C2H6 Ethane 3.669 4.226 -0.557
CH3CH2CH2CH3 Butane 7.174 7.688 -0.514
O Oxygen atom 0.290 0.802 -0.512
N Nitrogen atom 0.605 1.100 -0.495
C2H6 Ethane 3.739 4.226 -0.487
CH3CHO Acetaldehyde 3.807 4.278 -0.471
C3H8 Propane 5.460 5.921 -0.462
CO Carbon monoxide 1.513 1.953 -0.440
CO Carbon monoxide 1.513 1.953 -0.440
N2 Nitrogen diatomic 1.286 1.710 -0.424
N2 Nitrogen diatomic 1.286 1.710 -0.424
N(CH3)3 Trimethylamine 6.652 7.076 -0.424
CH4 Methane 2.028 2.448 -0.420
CH4 Methane 2.028 2.448 -0.420
F Fluorine atom 0.151 0.557 -0.406
HD Deuterium hydride 0.447 0.791 -0.343
H2 Hydrogen diatomic 0.447 0.787 -0.340
H2 Hydrogen diatomic 0.447 0.787 -0.340
D2 Deuterium diatomic 0.447 0.783 -0.336
SiF4 Silicon tetrafluoride 2.365 2.697 -0.332
CO Carbon monoxide 1.656 1.953 -0.297
H2+ Hydrogen cation 0.333 0.469 -0.137
Na Sodium atom 24.098 24.110 -0.011
Be Beryllium atom 6.276 5.600 0.676
Be Beryllium atom 6.276 5.600 0.676