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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 B1B95/3-21G*

species name calculated experimental difference
NaLi lithium sodium 34.748 39.999 -5.251
PCl3 Phosphorus trichloride 7.179 10.634 -3.455
CS2 Carbon disulfide 5.910 8.749 -2.839
CCl4 Carbon tetrachloride 7.164 10.002 -2.838
C6H5F Fluorobenzene 7.399 10.200 -2.801
C5H5N Pyridine 6.804 9.493 -2.689
C8H18 Octane 12.314 14.922 -2.609
C7H16 heptane 10.762 13.288 -2.526
Br2 Bromine diatomic 4.121 6.431 -2.311
CH3SCH3 Dimethyl sulfide 5.252 7.550 -2.298
C6H14 Hexane 9.219 11.447 -2.228
CFCl3 Trichloromonofluoromethane 5.713 7.931 -2.217
BrCN Cyanogen bromide 3.647 5.824 -2.177
CF2Cl2 difluorodichloromethane 4.221 6.370 -2.150
CH3I methyl iodide 5.200 7.325 -2.124
Cl2 Chlorine diatomic 2.565 4.610 -2.045
CH3Br methyl bromide 3.567 5.610 -2.043
Cl2 Chlorine diatomic 2.569 4.610 -2.041
PF3 Phosphorus trifluoride 2.391 4.414 -2.024
HI Hydrogen iodide 3.462 5.453 -1.992
CF3Cl Methane, chlorotrifluoro- 2.769 4.740 -1.972
C5H12 Pentane 7.688 9.579 -1.891
S Sulfur atom 1.109 2.900 -1.791
PF5 Phosphorus pentafluoride 2.163 3.948 -1.785
HBr hydrogen bromide 1.923 3.616 -1.692
C2N2 Cyanogen 3.352 5.015 -1.663
C2N2 Cyanogen 3.352 5.015 -1.663
H2S Hydrogen sulfide 2.017 3.631 -1.613
H2S Hydrogen sulfide 2.017 3.631 -1.613
C2H2 Acetylene 1.875 3.487 -1.611
CH3Cl Methyl chloride 2.822 4.416 -1.594
CH3CH2CH2CH3 Butane 6.107 7.688 -1.581
CH2F2 Methane, difluoro- 1.622 3.200 -1.578
S Sulfur atom 1.337 2.900 -1.563
CH2CCH2 allene 4.137 5.690 -1.553
SiH4 Silane 3.238 4.777 -1.540
C3H6 Cyclopropane 4.102 5.640 -1.538
CH3CH2CH2CH3 Butane 6.175 7.688 -1.512
C2H4 Ethylene 2.698 4.188 -1.490
CH3OCH3 Dimethyl ether 3.671 5.160 -1.488
SO2 Sulfur dioxide 2.400 3.882 -1.482
CH3COCH3 Acetone 4.630 6.096 -1.466
CH3CH2OH Ethanol 3.653 5.112 -1.459
N(CH3)3 Trimethylamine 5.647 7.076 -1.429
Cl Chlorine atom 0.781 2.180 -1.399
CF4 Carbon tetrafluoride 1.451 2.824 -1.374
HCl Hydrogen chloride 1.186 2.515 -1.328
CH3NHCH3 Dimethylamine 4.123 5.447 -1.324
PH3 Phosphine 2.928 4.237 -1.309
PH3 Phosphine 2.928 4.237 -1.309
NO2 Nitrogen dioxide 1.611 2.910 -1.300
Li Lithium atom 23.032 24.330 -1.298
N2O Nitrous oxide 1.744 2.998 -1.253
N2O Nitrous oxide 1.744 2.998 -1.253
HCOOH Formic acid 2.070 3.319 -1.250
C3H8 Propane 4.678 5.921 -1.244
CH3NH2 methyl amine 2.547 3.754 -1.206
CH3NH2 methyl amine 2.547 3.754 -1.206
NH3 Ammonia 0.948 2.103 -1.155
NH3 Ammonia 0.948 2.103 -1.155
C2H6 Ethane 3.129 4.226 -1.097
Ar Argon atom 0.581 1.664 -1.084
HCN Hydrogen cyanide 1.512 2.593 -1.081
HCN Hydrogen cyanide 1.512 2.593 -1.081
H2CO Formaldehyde 1.693 2.770 -1.077
CH3CHO Acetaldehyde 3.205 4.278 -1.073
C2H6 Ethane 3.200 4.226 -1.026
B Boron atom 2.037 3.030 -0.993
CO2 Carbon dioxide 1.528 2.507 -0.979
CH3OH Methyl alcohol 2.124 3.081 -0.956
CH3OH Methyl alcohol 2.135 3.081 -0.946
H2O Water 0.616 1.501 -0.885
C Carbon atom 0.887 1.760 -0.873
CH3F Methyl fluoride 1.687 2.540 -0.853
O2 Oxygen diatomic 0.717 1.562 -0.844
NO Nitric oxide 0.876 1.698 -0.823
NO Nitric oxide 0.876 1.698 -0.823
SiF4 Silicon tetrafluoride 1.911 2.697 -0.786
O2 Oxygen diatomic 0.792 1.562 -0.770
O2 Oxygen diatomic 0.792 1.562 -0.770
CH4 Methane 1.705 2.448 -0.743
CH4 Methane 1.707 2.448 -0.741
CO Carbon monoxide 1.240 1.953 -0.714
CO Carbon monoxide 1.240 1.953 -0.714
N2 Nitrogen diatomic 1.019 1.710 -0.691
N2 Nitrogen diatomic 1.019 1.710 -0.691
N Nitrogen atom 0.444 1.100 -0.656
O Oxygen atom 0.179 0.802 -0.623
F Fluorine atom 0.067 0.557 -0.490
CO Carbon monoxide 1.510 1.953 -0.443
Be Beryllium atom 5.683 5.600 0.083
Be Beryllium atom 5.683 5.600 0.083
Na Sodium atom 24.556 24.110 0.446