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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 B3LYP/aug-cc-pVDZ

species name calculated experimental difference
NaLi lithium sodium 31.795 39.999 -8.204
CS2 Carbon disulfide 8.122 8.749 -0.627
CH2F2 Methane, difluoro- 2.647 3.200 -0.553
PF3 Phosphorus trifluoride 3.963 4.414 -0.451
BrCN Cyanogen bromide 5.427 5.824 -0.397
HBr hydrogen bromide 3.328 3.616 -0.288
CH3Br methyl bromide 5.357 5.610 -0.253
Cl2 Chlorine diatomic 4.401 4.610 -0.209
Cl2 Chlorine diatomic 4.402 4.610 -0.208
NO2 Nitrogen dioxide 2.714 2.910 -0.197
Ar Argon atom 1.486 1.664 -0.178
PCl3 Phosphorus trichloride 10.481 10.634 -0.152
N2O Nitrous oxide 2.853 2.998 -0.145
N2O Nitrous oxide 2.853 2.998 -0.145
C3H6 Cyclopropane 5.512 5.640 -0.128
O2 Oxygen diatomic 1.437 1.562 -0.125
O Oxygen atom 0.678 0.802 -0.124
H2CO Formaldehyde 2.651 2.770 -0.118
H2CO Formaldehyde 2.651 2.770 -0.118
F Fluorine atom 0.447 0.557 -0.110
H2O Water 1.404 1.501 -0.097
CF3Cl Methane, chlorotrifluoro- 4.645 4.740 -0.095
CH3SCH3 Dimethyl sulfide 7.461 7.550 -0.089
HCl Hydrogen chloride 2.435 2.515 -0.079
O2 Oxygen diatomic 1.484 1.562 -0.078
O2 Oxygen diatomic 1.484 1.562 -0.078
Ne Neon atom 0.304 0.381 -0.077
Ne Neon atom 0.304 0.381 -0.077
HCN Hydrogen cyanide 2.521 2.593 -0.072
HCN Hydrogen cyanide 2.521 2.593 -0.072
H2S Hydrogen sulfide 3.559 3.631 -0.071
H2S Hydrogen sulfide 3.559 3.631 -0.071
CH3Cl Methyl chloride 4.346 4.416 -0.069
N Nitrogen atom 1.046 1.100 -0.054
Br2 Bromine diatomic 6.379 6.431 -0.052
NO Nitric oxide 1.652 1.698 -0.047
NO Nitric oxide 1.652 1.698 -0.047
C2N2 Cyanogen 4.968 5.015 -0.046
C2N2 Cyanogen 4.968 5.015 -0.046
CH3CH2OH Ethanol 5.078 5.112 -0.034
C2H2 Acetylene 3.460 3.487 -0.027
CO Carbon monoxide 1.928 1.953 -0.025
CO Carbon monoxide 1.928 1.953 -0.025
H2+ Hydrogen cation 0.448 0.469 -0.021
CH3OCH3 Dimethyl ether 5.144 5.160 -0.016
CO2 Carbon dioxide 2.498 2.507 -0.009
C2H4 Ethylene 4.181 4.188 -0.007
C Carbon atom 1.755 1.760 -0.005
SO2 Sulfur dioxide 3.883 3.882 0.001
CF4 Carbon tetrafluoride 2.832 2.824 0.007
NH3 Ammonia 2.117 2.103 0.014
NH3 Ammonia 2.117 2.103 0.014
CH3F Methyl fluoride 2.556 2.540 0.016
H Hydrogen atom 0.693 0.667 0.026
HCOOH Formic acid 3.346 3.319 0.026
H2 Hydrogen diatomic 0.814 0.787 0.027
H2 Hydrogen diatomic 0.814 0.787 0.027
D2 Deuterium diatomic 0.814 0.783 0.031
N2 Nitrogen diatomic 1.754 1.710 0.044
N2 Nitrogen diatomic 1.754 1.710 0.044
SiH4 Silane 4.831 4.777 0.054
C5H5N Pyridine 9.579 9.493 0.086
CH4 Methane 2.547 2.448 0.099
CH4 Methane 2.547 2.448 0.099
C2H6 Ethane 4.344 4.226 0.117
PF5 Phosphorus pentafluoride 4.066 3.948 0.118
CH3OH Methyl alcohol 3.209 3.081 0.128
CH3OH Methyl alcohol 3.209 3.081 0.128
C2H6 Ethane 4.358 4.226 0.131
CH3NH2 methyl amine 3.912 3.754 0.159
CH3NH2 methyl amine 3.912 3.754 0.159
B Boron atom 3.205 3.030 0.175
CF2Cl2 difluorodichloromethane 6.550 6.370 0.179
C6H5F Fluorobenzene 10.392 10.200 0.192
C3H8 Propane 6.211 5.921 0.290
CH3COCH3 Acetone 6.394 6.096 0.298
CH3CH2CH2CH3 Butane 7.992 7.688 0.304
CH3CHO Acetaldehyde 4.604 4.278 0.326
PH3 Phosphine 4.578 4.237 0.341
PH3 Phosphine 4.578 4.237 0.341
C5H12 Pentane 9.953 9.579 0.375
CH3CH2CH2CH3 Butane 8.076 7.688 0.388
CCl4 Carbon tetrachloride 10.392 10.002 0.390
CH3NHCH3 Dimethylamine 5.847 5.447 0.400
C6H14 Hexane 11.850 11.447 0.403
C7H16 heptane 13.761 13.288 0.473
CH2CCH2 allene 6.168 5.690 0.478
CO Carbon monoxide 2.472 1.953 0.519
CFCl3 Trichloromonofluoromethane 8.473 7.931 0.542
C8H18 Octane 15.681 14.922 0.759
N(CH3)3 Trimethylamine 7.859 7.076 0.784
SiF4 Silicon tetrafluoride 3.506 2.697 0.809