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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 B1B95/6-31G(2df,p)

species name calculated experimental difference
Li Lithium atom 18.223 24.330 -6.107
PCl3 Phosphorus trichloride 8.546 10.634 -2.087
CS2 Carbon disulfide 6.773 8.749 -1.976
C5H5N Pyridine 7.828 9.493 -1.665
C6H5F Fluorobenzene 8.584 10.200 -1.616
C7H16 heptane 11.736 13.288 -1.552
CH3SCH3 Dimethyl sulfide 6.000 7.550 -1.550
CCl4 Carbon tetrachloride 8.498 10.002 -1.505
C8H18 Octane 13.420 14.922 -1.502
C6H14 Hexane 10.066 11.447 -1.381
Cl2 Chlorine diatomic 3.393 4.610 -1.217
Cl2 Chlorine diatomic 3.399 4.610 -1.211
C5H12 Pentane 8.406 9.579 -1.172
PF3 Phosphorus trifluoride 3.268 4.414 -1.146
BrCN Cyanogen bromide 4.696 5.824 -1.128
C3H6 Cyclopropane 4.561 5.640 -1.079
C2H2 Acetylene 2.422 3.487 -1.065
H2S Hydrogen sulfide 2.582 3.631 -1.049
H2S Hydrogen sulfide 2.582 3.631 -1.049
CH3Br methyl bromide 4.571 5.610 -1.039
C2H4 Ethylene 3.164 4.188 -1.024
CH2F2 Methane, difluoro- 2.178 3.200 -1.022
CF2Cl2 difluorodichloromethane 5.354 6.370 -1.016
CH3Cl Methyl chloride 3.406 4.416 -1.010
CH3OCH3 Dimethyl ether 4.151 5.160 -1.009
SiH4 Silane 3.769 4.777 -1.009
CH3CH2OH Ethanol 4.116 5.112 -0.997
CH3CH2CH2CH3 Butane 6.693 7.688 -0.995
CFCl3 Trichloromonofluoromethane 6.939 7.931 -0.992
B Boron atom 2.069 3.030 -0.961
CF3Cl Methane, chlorotrifluoro- 3.800 4.740 -0.941
C2N2 Cyanogen 4.094 5.015 -0.921
C2N2 Cyanogen 4.094 5.015 -0.921
CH3CH2CH2CH3 Butane 6.768 7.688 -0.920
CH2CCH2 allene 4.805 5.690 -0.885
CH3COCH3 Acetone 5.253 6.096 -0.844
SO2 Sulfur dioxide 3.042 3.882 -0.840
Cl Chlorine atom 1.350 2.180 -0.830
PH3 Phosphine 3.430 4.237 -0.807
PH3 Phosphine 3.430 4.237 -0.807
HCl Hydrogen chloride 1.711 2.515 -0.804
CH3NHCH3 Dimethylamine 4.654 5.447 -0.794
C3H8 Propane 5.146 5.921 -0.775
N(CH3)3 Trimethylamine 6.304 7.076 -0.772
CH3NH2 methyl amine 2.994 3.754 -0.760
CH3NH2 methyl amine 2.994 3.754 -0.760
NO2 Nitrogen dioxide 2.167 2.910 -0.743
NO2 Nitrogen dioxide 2.171 2.910 -0.739
C2H6 Ethane 3.492 4.226 -0.734
NH3 Ammonia 1.393 2.103 -0.710
NH3 Ammonia 1.393 2.103 -0.710
HCOOH Formic acid 2.615 3.319 -0.704
Br2 Bromine diatomic 5.728 6.431 -0.703
HBr hydrogen bromide 2.930 3.616 -0.686
C2H6 Ethane 3.549 4.226 -0.678
H2CO Formaldehyde 2.095 2.770 -0.674
N2O Nitrous oxide 2.326 2.998 -0.672
N2O Nitrous oxide 2.326 2.998 -0.672
C Carbon atom 1.095 1.760 -0.665
HCN Hydrogen cyanide 1.929 2.593 -0.664
HCN Hydrogen cyanide 1.929 2.593 -0.664
PF5 Phosphorus pentafluoride 3.304 3.948 -0.644
H Hydrogen atom 0.039 0.667 -0.628
Ar Argon atom 1.046 1.664 -0.618
CH3OH Methyl alcohol 2.495 3.081 -0.586
CH3OH Methyl alcohol 2.505 3.081 -0.576
H2O Water 0.928 1.501 -0.573
CH3CHO Acetaldehyde 3.711 4.278 -0.567
CH4 Methane 1.957 2.448 -0.491
CH4 Methane 1.960 2.448 -0.488
CF4 Carbon tetrafluoride 2.346 2.824 -0.478
CH3F Methyl fluoride 2.077 2.540 -0.463
CO2 Carbon dioxide 2.053 2.507 -0.454
O2 Oxygen diatomic 1.124 1.562 -0.438
NO Nitric oxide 1.276 1.698 -0.422
NO Nitric oxide 1.276 1.698 -0.422
HD Deuterium hydride 0.373 0.791 -0.417
H2 Hydrogen diatomic 0.373 0.787 -0.414
H2 Hydrogen diatomic 0.373 0.787 -0.414
CO Carbon monoxide 1.540 1.953 -0.413
CO Carbon monoxide 1.540 1.953 -0.413
D2 Deuterium diatomic 0.373 0.783 -0.410
Be Beryllium atom 5.196 5.600 -0.404
Be Beryllium atom 5.196 5.600 -0.404
O2 Oxygen diatomic 1.181 1.562 -0.381
O2 Oxygen diatomic 1.181 1.562 -0.381
N Nitrogen atom 0.724 1.100 -0.376
N2 Nitrogen diatomic 1.397 1.710 -0.313
N2 Nitrogen diatomic 1.397 1.710 -0.313
O Oxygen atom 0.490 0.802 -0.312
CO Carbon monoxide 1.733 1.953 -0.220
F Fluorine atom 0.379 0.557 -0.178
He Helium atom 0.057 0.208 -0.151
SiF4 Silicon tetrafluoride 2.881 2.697 0.184