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 B2PLYP/cc-pVTZ

species name calculated experimental difference
NaLi lithium sodium 32.817 39.999 -7.182
PCl3 Phosphorus trichloride 8.760 10.634 -1.874
PCl3 Phosphorus trichloride 8.760 10.634 -1.874
CS2 Carbon disulfide 7.058 8.749 -1.691
CCl4 Carbon tetrachloride 8.645 10.002 -1.357
Cl2 Chlorine diatomic 3.379 4.610 -1.231
BrCN Cyanogen bromide 4.599 5.824 -1.225
Br2 Bromine diatomic 5.221 6.431 -1.210
PF3 Phosphorus trifluoride 3.250 4.414 -1.164
PF3 Phosphorus trifluoride 3.250 4.414 -1.164
CH3Br methyl bromide 4.486 5.610 -1.124
CH3Br methyl bromide 4.486 5.610 -1.124
HBr hydrogen bromide 2.544 3.616 -1.071
CH3SCH3 Dimethyl sulfide 6.513 7.550 -1.037
CH3SCH3 Dimethyl sulfide 6.513 7.550 -1.037
CF2Cl2 difluorodichloromethane 5.347 6.370 -1.024
CF2Cl2 difluorodichloromethane 5.347 6.370 -1.024
CH2F2 Methane, difluoro- 2.210 3.200 -0.990
CH2F2 Methane, difluoro- 2.210 3.200 -0.990
CF3Cl Methane, chlorotrifluoro- 3.763 4.740 -0.977
CFCl3 Trichloromonofluoromethane 6.984 7.931 -0.947
C6H5F Fluorobenzene 9.278 10.200 -0.922
H2S Hydrogen sulfide 2.747 3.631 -0.883
H2S Hydrogen sulfide 2.747 3.631 -0.883
CH3Cl Methyl chloride 3.609 4.416 -0.807
CH3Cl Methyl chloride 3.609 4.416 -0.807
HCl Hydrogen chloride 1.754 2.515 -0.761
PF5 Phosphorus pentafluoride 3.231 3.948 -0.717
NO2 Nitrogen dioxide 2.223 2.910 -0.687
SO2 Sulfur dioxide 3.209 3.882 -0.674
C2N2 Cyanogen 4.353 5.015 -0.661
CH3CH2OH Ethanol 4.525 5.112 -0.588
CH3CH2OH Ethanol 4.525 5.112 -0.588
N2O Nitrous oxide 2.418 2.998 -0.580
CH3OCH3 Dimethyl ether 4.582 5.160 -0.578
CH3OCH3 Dimethyl ether 4.582 5.160 -0.578
CF4 Carbon tetrafluoride 2.294 2.824 -0.530
H2CO Formaldehyde 2.268 2.770 -0.502
NH3 Ammonia 1.616 2.103 -0.487
NH3 Ammonia 1.616 2.103 -0.486
HCOOH Formic acid 2.842 3.319 -0.478
HCOOH Formic acid 2.842 3.319 -0.478
SiH4 Silane 4.308 4.777 -0.469
HCN Hydrogen cyanide 2.135 2.593 -0.458
H2O Water 1.043 1.501 -0.458
H2O Water 1.043 1.501 -0.458
O2 Oxygen diatomic 1.118 1.562 -0.444
NO Nitric oxide 1.285 1.698 -0.414
NO Nitric oxide 1.285 1.698 -0.414
CH3NH2 methyl amine 3.345 3.754 -0.409
CH3NH2 methyl amine 3.345 3.754 -0.409
CH2CCH2 allene 5.301 5.690 -0.389
C6H14 Hexane 11.065 11.447 -0.383
PH3 Phosphine 3.886 4.237 -0.350
PH3 Phosphine 3.886 4.237 -0.350
CH3F Methyl fluoride 2.194 2.540 -0.345
CH3F Methyl fluoride 2.194 2.540 -0.345
CH3OH Methyl alcohol 2.747 3.081 -0.333
CH3COCH3 Acetone 5.767 6.096 -0.329
C5H12 Pentane 9.273 9.579 -0.306
N2 Nitrogen diatomic 1.430 1.710 -0.280
CO Carbon monoxide 1.690 1.953 -0.263
CO Carbon monoxide 1.690 1.953 -0.263
CH3NHCH3 Dimethylamine 5.184 5.447 -0.263
CH3NHCH3 Dimethylamine 5.184 5.447 -0.263
CH3CH2CH2CH3 Butane 7.433 7.688 -0.255
C8H18 Octane 14.685 14.922 -0.238
CH4 Methane 2.231 2.448 -0.217
HD Deuterium hydride 0.587 0.791 -0.204
CH3CHO Acetaldehyde 4.077 4.278 -0.202
CH3CHO Acetaldehyde 4.077 4.278 -0.202
H2 Hydrogen diatomic 0.587 0.787 -0.201
D2 Deuterium diatomic 0.587 0.783 -0.196
CH3CH2CH2CH3 Butane 7.499 7.688 -0.188
C3H8 Propane 5.738 5.921 -0.184
C3H8 Propane 5.738 5.921 -0.184
CH3COCH3 Acetone 6.046 6.096 -0.050
N(CH3)3 Trimethylamine 7.056 7.076 -0.020
N(CH3)3 Trimethylamine 7.056 7.076 -0.020
SiF4 Silicon tetrafluoride 2.837 2.697 0.140