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 B3LYP/cc-pVTZ

species name calculated experimental difference
NaLi lithium sodium 31.525 39.999 -8.474
Li Lithium atom 20.879 24.330 -3.451
CS2 Carbon disulfide 6.993 8.749 -1.756
PCl3 Phosphorus trichloride 8.915 10.634 -1.719
CCl4 Carbon tetrachloride 8.810 10.002 -1.192
Cl2 Chlorine diatomic 3.419 4.610 -1.191
Cl2 Chlorine diatomic 3.420 4.610 -1.190
BrCN Cyanogen bromide 4.643 5.824 -1.181
PF3 Phosphorus trifluoride 3.280 4.414 -1.134
Br2 Bromine diatomic 5.302 6.431 -1.129
CH3Br methyl bromide 4.553 5.610 -1.057
HBr hydrogen bromide 2.582 3.616 -1.034
CH2F2 Methane, difluoro- 2.241 3.200 -0.959
CH3SCH3 Dimethyl sulfide 6.608 7.550 -0.942
CF2Cl2 difluorodichloromethane 5.432 6.370 -0.938
CF3Cl Methane, chlorotrifluoro- 3.814 4.740 -0.926
C5H5N Pyridine 8.601 9.493 -0.892
Cl Chlorine atom 1.309 2.180 -0.871
C6H5F Fluorobenzene 9.338 10.200 -0.862
H2S Hydrogen sulfide 2.785 3.631 -0.845
H2S Hydrogen sulfide 2.785 3.631 -0.845
CFCl3 Trichloromonofluoromethane 7.110 7.931 -0.821
CH3Cl Methyl chloride 3.656 4.416 -0.760
HCl Hydrogen chloride 1.775 2.515 -0.740
SO2 Sulfur dioxide 3.168 3.882 -0.714
NO2 Nitrogen dioxide 2.210 2.910 -0.700
NO2 Nitrogen dioxide 2.210 2.910 -0.700
Ar Argon atom 0.982 1.664 -0.682
PF5 Phosphorus pentafluoride 3.282 3.948 -0.665
C2N2 Cyanogen 4.393 5.015 -0.622
C2N2 Cyanogen 4.393 5.015 -0.622
N2O Nitrous oxide 2.378 2.998 -0.620
N2O Nitrous oxide 2.378 2.998 -0.620
C2H2 Acetylene 2.867 3.487 -0.620
C2H4 Ethylene 3.584 4.188 -0.604
C3H6 Cyclopropane 5.093 5.640 -0.547
CH3CH2OH Ethanol 4.591 5.112 -0.522
CF4 Carbon tetrafluoride 2.319 2.824 -0.506
CH3OCH3 Dimethyl ether 4.658 5.160 -0.502
O2 Oxygen diatomic 1.060 1.562 -0.502
H2CO Formaldehyde 2.291 2.770 -0.478
H2CO Formaldehyde 2.292 2.770 -0.478
C Carbon atom 1.286 1.760 -0.474
NH3 Ammonia 1.634 2.103 -0.469
NH3 Ammonia 1.634 2.103 -0.469
HCN Hydrogen cyanide 2.126 2.593 -0.467
HCN Hydrogen cyanide 2.126 2.593 -0.467
HCOOH Formic acid 2.859 3.319 -0.460
H2O Water 1.053 1.501 -0.448
B Boron atom 2.590 3.030 -0.440
O2 Oxygen diatomic 1.131 1.562 -0.431
O2 Oxygen diatomic 1.131 1.562 -0.431
NO Nitric oxide 1.285 1.698 -0.414
NO Nitric oxide 1.285 1.698 -0.414
O Oxygen atom 0.398 0.802 -0.404
H Hydrogen atom 0.281 0.667 -0.386
N Nitrogen atom 0.720 1.100 -0.380
SiH4 Silane 4.402 4.777 -0.375
CO2 Carbon dioxide 2.139 2.507 -0.369
CH3NH2 methyl amine 3.390 3.754 -0.364
CH3NH2 methyl amine 3.390 3.754 -0.364
CH2CCH2 allene 5.368 5.690 -0.322
F Fluorine atom 0.240 0.557 -0.317
CH3F Methyl fluoride 2.227 2.540 -0.313
CH3OH Methyl alcohol 2.786 3.081 -0.295
CH3OH Methyl alcohol 2.786 3.081 -0.295
PH3 Phosphine 3.950 4.237 -0.287
PH3 Phosphine 3.950 4.237 -0.287
N2 Nitrogen diatomic 1.435 1.710 -0.275
N2 Nitrogen diatomic 1.435 1.710 -0.275
CO Carbon monoxide 1.685 1.953 -0.268
CO Carbon monoxide 1.685 1.953 -0.268
CH3COCH3 Acetone 5.842 6.096 -0.254
C7H16 heptane 13.055 13.288 -0.232
C2H6 Ethane 3.994 4.226 -0.232
Ne Neon atom 0.155 0.381 -0.226
Ne Neon atom 0.155 0.381 -0.226
C6H14 Hexane 11.224 11.447 -0.224
HD Deuterium hydride 0.597 0.791 -0.194
H2 Hydrogen diatomic 0.597 0.787 -0.191
H2 Hydrogen diatomic 0.597 0.787 -0.191
C2H6 Ethane 4.036 4.226 -0.191
D2 Deuterium diatomic 0.597 0.783 -0.186
CH4 Methane 2.262 2.448 -0.186
CH4 Methane 2.262 2.448 -0.186
CH3NHCH3 Dimethylamine 5.269 5.447 -0.178
C5H12 Pentane 9.405 9.579 -0.174
CH3CH2CH2CH3 Butane 7.538 7.688 -0.150
CH3CHO Acetaldehyde 4.130 4.278 -0.148
He Helium atom 0.095 0.208 -0.113
C3H8 Propane 5.819 5.921 -0.103
CH3CH2CH2CH3 Butane 7.605 7.688 -0.082
H2+ Hydrogen cation 0.408 0.469 -0.062
C8H18 Octane 14.900 14.922 -0.022
CO Carbon monoxide 1.961 1.953 0.008
N(CH3)3 Trimethylamine 7.170 7.076 0.094
SiF4 Silicon tetrafluoride 2.878 2.697 0.182