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/6-31G*

species name calculated experimental difference
NaLi lithium sodium 30.861 39.999 -9.138
Li Lithium atom 19.393 24.330 -4.937
PCl3 Phosphorus trichloride 7.747 10.634 -2.887
Na Sodium atom 21.569 24.110 -2.541
CCl4 Carbon tetrachloride 7.474 10.002 -2.529
CS2 Carbon disulfide 6.224 8.749 -2.525
C6H5F Fluorobenzene 8.168 10.200 -2.032
C5H5N Pyridine 7.477 9.493 -2.016
C8H18 Octane 12.985 14.922 -1.937
C7H16 heptane 11.355 13.288 -1.932
CH3SCH3 Dimethyl sulfide 5.633 7.550 -1.917
Cl2 Chlorine diatomic 2.731 4.610 -1.879
Cl2 Chlorine diatomic 2.732 4.610 -1.878
CFCl3 Trichloromonofluoromethane 6.067 7.931 -1.864
CF2Cl2 difluorodichloromethane 4.643 6.370 -1.727
C6H14 Hexane 9.735 11.447 -1.713
BrCN Cyanogen bromide 4.111 5.824 -1.712
Br2 Bromine diatomic 4.736 6.431 -1.695
CH3Br methyl bromide 3.944 5.610 -1.666
CF3Cl Methane, chlorotrifluoro- 3.268 4.740 -1.473
SiH4 Silane 3.317 4.777 -1.461
H2S Hydrogen sulfide 2.170 3.631 -1.460
H2S Hydrogen sulfide 2.170 3.631 -1.460
CH3Cl Methyl chloride 2.984 4.416 -1.432
PF3 Phosphorus trifluoride 2.984 4.414 -1.431
HBr hydrogen bromide 2.218 3.616 -1.398
C2H2 Acetylene 2.152 3.487 -1.334
C3H6 Cyclopropane 4.385 5.640 -1.255
CH2F2 Methane, difluoro- 1.946 3.200 -1.254
HCl Hydrogen chloride 1.264 2.515 -1.251
C2H4 Ethylene 2.949 4.188 -1.238
CH3OCH3 Dimethyl ether 3.933 5.160 -1.227
CH3CH2CH2CH3 Butane 6.484 7.688 -1.204
CH3CH2OH Ethanol 3.911 5.112 -1.201
PH3 Phosphine 3.043 4.237 -1.193
PH3 Phosphine 3.043 4.237 -1.193
CH2CCH2 allene 4.528 5.690 -1.162
C2N2 Cyanogen 3.859 5.015 -1.155
C2N2 Cyanogen 3.859 5.015 -1.155
CH3CH2CH2CH3 Butane 6.534 7.688 -1.154
CH3COCH3 Acetone 5.023 6.096 -1.073
Ar Argon atom 0.607 1.664 -1.057
B Boron atom 1.982 3.030 -1.048
N(CH3)3 Trimethylamine 6.055 7.076 -1.021
SO2 Sulfur dioxide 2.872 3.882 -1.010
CH3NHCH3 Dimethylamine 4.452 5.447 -0.996
PF5 Phosphorus pentafluoride 2.972 3.948 -0.975
C3H8 Propane 4.958 5.921 -0.964
CH3NH2 methyl amine 2.823 3.754 -0.930
CH3NH2 methyl amine 2.823 3.754 -0.930
NO2 Nitrogen dioxide 1.982 2.910 -0.928
NO2 Nitrogen dioxide 1.982 2.910 -0.928
HCOOH Formic acid 2.419 3.319 -0.900
C2H6 Ethane 3.327 4.226 -0.899
N2O Nitrous oxide 2.116 2.998 -0.881
N2O Nitrous oxide 2.116 2.998 -0.881
NH3 Ammonia 1.230 2.103 -0.873
NH3 Ammonia 1.231 2.103 -0.872
HCN Hydrogen cyanide 1.745 2.593 -0.849
HCN Hydrogen cyanide 1.745 2.593 -0.849
H2CO Formaldehyde 1.939 2.770 -0.831
H2CO Formaldehyde 1.939 2.770 -0.831
C2H6 Ethane 3.397 4.226 -0.829
CF4 Carbon tetrafluoride 2.014 2.824 -0.810
C Carbon atom 0.972 1.760 -0.788
CH3CHO Acetaldehyde 3.524 4.278 -0.754
CH3OH Methyl alcohol 2.327 3.081 -0.753
CH3OH Methyl alcohol 2.328 3.081 -0.753
H2O Water 0.773 1.501 -0.728
CO2 Carbon dioxide 1.850 2.507 -0.657
CH3F Methyl fluoride 1.897 2.540 -0.642
CH4 Methane 1.830 2.448 -0.618
CH4 Methane 1.831 2.448 -0.617
O2 Oxygen diatomic 0.967 1.562 -0.595
NO Nitric oxide 1.126 1.698 -0.573
NO Nitric oxide 1.126 1.698 -0.573
CO Carbon monoxide 1.411 1.953 -0.542
CO Carbon monoxide 1.411 1.953 -0.542
O2 Oxygen diatomic 1.031 1.562 -0.531
O2 Oxygen diatomic 1.031 1.562 -0.531
O Oxygen atom 0.350 0.802 -0.452
N2 Nitrogen diatomic 1.265 1.710 -0.445
N2 Nitrogen diatomic 1.265 1.710 -0.445
CO Carbon monoxide 1.642 1.953 -0.311
F Fluorine atom 0.247 0.557 -0.310
Be Beryllium atom 5.313 5.600 -0.287
Be Beryllium atom 5.313 5.600 -0.287
Ne Neon atom 0.182 0.381 -0.199
Ne Neon atom 0.182 0.381 -0.199
SiF4 Silicon tetrafluoride 2.517 2.697 -0.180
N Nitrogen atom 0.999 1.100 -0.101
N Nitrogen atom 1.008 1.100 -0.092