National Institute of Standards and Technology
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/aug-cc-pVDZ

species name calculated experimental difference
Li Lithium atom 22.001 24.330 -2.329
CS2 Carbon disulfide 8.040 8.749 -0.709
CH2F2 Methane, difluoro- 2.609 3.200 -0.591
PF3 Phosphorus trifluoride 3.908 4.414 -0.506
BrCN Cyanogen bromide 5.391 5.824 -0.433
PCl3 Phosphorus trichloride 10.280 10.634 -0.353
CH3Br methyl bromide 5.278 5.610 -0.332
HBr hydrogen bromide 3.316 3.616 -0.300
Cl2 Chlorine diatomic 4.338 4.610 -0.273
Cl2 Chlorine diatomic 4.338 4.610 -0.273
NO2 Nitrogen dioxide 2.674 2.910 -0.236
CH3SCH3 Dimethyl sulfide 7.339 7.550 -0.211
C3H6 Cyclopropane 5.448 5.640 -0.192
Cl Chlorine atom 1.988 2.180 -0.192
Ar Argon atom 1.483 1.664 -0.181
N2O Nitrous oxide 2.818 2.998 -0.180
N2O Nitrous oxide 2.818 2.998 -0.180
CF3Cl Methane, chlorotrifluoro- 4.581 4.740 -0.160
H2CO Formaldehyde 2.619 2.770 -0.151
CH3Cl Methyl chloride 4.281 4.416 -0.135
H2O Water 1.375 1.501 -0.126
O Oxygen atom 0.677 0.802 -0.125
F Fluorine atom 0.445 0.557 -0.112
CH3CH2OH Ethanol 5.009 5.112 -0.103
H2S Hydrogen sulfide 3.532 3.631 -0.099
H2S Hydrogen sulfide 3.532 3.631 -0.099
HCl Hydrogen chloride 2.417 2.515 -0.098
HCN Hydrogen cyanide 2.497 2.593 -0.097
HCN Hydrogen cyanide 2.497 2.593 -0.097
O2 Oxygen diatomic 1.467 1.562 -0.095
O2 Oxygen diatomic 1.467 1.562 -0.095
CH3OCH3 Dimethyl ether 5.073 5.160 -0.087
C2N2 Cyanogen 4.938 5.015 -0.077
C2N2 Cyanogen 4.938 5.015 -0.077
C2H4 Ethylene 4.125 4.188 -0.063
C2H2 Acetylene 3.424 3.487 -0.062
NO Nitric oxide 1.636 1.698 -0.062
NO Nitric oxide 1.636 1.698 -0.062
SO2 Sulfur dioxide 3.823 3.882 -0.060
N Nitrogen atom 1.056 1.100 -0.044
C5H5N Pyridine 9.451 9.493 -0.042
CO Carbon monoxide 1.914 1.953 -0.039
CO Carbon monoxide 1.914 1.953 -0.039
CF4 Carbon tetrafluoride 2.791 2.824 -0.033
CO2 Carbon dioxide 2.474 2.507 -0.033
HCOOH Formic acid 3.289 3.319 -0.030
NH3 Ammonia 2.080 2.103 -0.023
NH3 Ammonia 2.080 2.103 -0.023
CH3F Methyl fluoride 2.524 2.540 -0.016
C Carbon atom 1.773 1.760 0.013
HD Deuterium hydride 0.807 0.791 0.016
H2 Hydrogen diatomic 0.807 0.787 0.020
H2 Hydrogen diatomic 0.807 0.787 0.020
D2 Deuterium diatomic 0.807 0.783 0.024
H Hydrogen atom 0.694 0.667 0.027
N2 Nitrogen diatomic 1.737 1.710 0.027
N2 Nitrogen diatomic 1.737 1.710 0.027
SiH4 Silane 4.832 4.777 0.054
PF5 Phosphorus pentafluoride 4.009 3.948 0.061
C6H5F Fluorobenzene 10.264 10.200 0.064
CH4 Methane 2.520 2.448 0.072
CH4 Methane 2.521 2.448 0.073
CF2Cl2 difluorodichloromethane 6.449 6.370 0.078
CH3OH Methyl alcohol 3.163 3.081 0.082
C2H6 Ethane 4.308 4.226 0.082
CH3NH2 methyl amine 3.857 3.754 0.103
CH3NH2 methyl amine 3.857 3.754 0.103
CCl4 Carbon tetrachloride 10.212 10.002 0.210
CH3COCH3 Acetone 6.309 6.096 0.213
B Boron atom 3.245 3.030 0.215
C3H8 Propane 6.140 5.921 0.218
Na Sodium atom 24.337 24.110 0.227
CH3CHO Acetaldehyde 4.538 4.278 0.260
C5H12 Pentane 9.844 9.579 0.265
C6H14 Hexane 11.723 11.447 0.276
CH3CH2CH2CH3 Butane 7.985 7.688 0.297
PH3 Phosphine 4.545 4.237 0.308
PH3 Phosphine 4.545 4.237 0.308
CH3NHCH3 Dimethylamine 5.765 5.447 0.318
CH2CCH2 allene 6.087 5.690 0.397
CFCl3 Trichloromonofluoromethane 8.337 7.931 0.406
N(CH3)3 Trimethylamine 7.739 7.076 0.663
Be Beryllium atom 6.356 5.600 0.756
Be Beryllium atom 6.356 5.600 0.756
SiF4 Silicon tetrafluoride 3.463 2.697 0.766