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 HF/TZVP

species name calculated experimental difference
Li Lithium atom 7.407 24.330 -16.923
NaLi lithium sodium 27.975 39.999 -12.024
PCl3 Phosphorus trichloride 7.270 10.634 -3.364
CCl4 Carbon tetrachloride 7.437 10.002 -2.566
CS2 Carbon disulfide 6.644 8.749 -2.105
Br2 Bromine diatomic 4.478 6.431 -1.953
CFCl3 Trichloromonofluoromethane 6.020 7.931 -1.910
Cl2 Chlorine diatomic 2.737 4.610 -1.873
CF2Cl2 difluorodichloromethane 4.596 6.370 -1.774
Na Sodium atom 22.403 24.110 -1.706
BrCN Cyanogen bromide 4.128 5.824 -1.696
CH3SCH3 Dimethyl sulfide 5.925 7.550 -1.625
Br Bromine atom 1.429 3.050 -1.621
HBr hydrogen bromide 2.007 3.616 -1.609
CH3Br methyl bromide 4.008 5.610 -1.602
PF3 Phosphorus trifluoride 2.843 4.414 -1.571
CF3Cl Methane, chlorotrifluoro- 3.206 4.740 -1.535
H2S Hydrogen sulfide 2.253 3.631 -1.378
C7H16 heptane 11.920 13.288 -1.368
Cl Chlorine atom 0.815 2.180 -1.365
C8H18 Octane 13.583 14.922 -1.339
PF5 Phosphorus pentafluoride 2.611 3.948 -1.337
C6H5F Fluorobenzene 8.910 10.200 -1.290
CH2F2 Methane, difluoro- 1.914 3.200 -1.286
CH3Cl Methyl chloride 3.151 4.416 -1.265
C5H5N Pyridine 8.236 9.493 -1.257
HCl Hydrogen chloride 1.312 2.515 -1.203
C6H14 Hexane 10.261 11.447 -1.186
C2N2 Cyanogen 3.903 5.015 -1.111
SiH4 Silane 3.669 4.777 -1.108
CH3OCH3 Dimethyl ether 4.089 5.160 -1.071
SO2 Sulfur dioxide 2.827 3.882 -1.055
Ar Argon atom 0.634 1.664 -1.030
CH3CH2OH Ethanol 4.098 5.112 -1.014
C5H12 Pentane 8.613 9.579 -0.965
CF4 Carbon tetrafluoride 1.914 2.824 -0.910
C2H2 Acetylene 2.614 3.487 -0.872
HCOOH Formic acid 2.457 3.319 -0.863
PH3 Phosphine 3.405 4.237 -0.831
CH3COCH3 Acetone 5.281 6.096 -0.815
CH3COCH3 Acetone 5.282 6.096 -0.814
N2O Nitrous oxide 2.200 2.998 -0.797
C3H6 Cyclopropane 4.844 5.640 -0.796
CH3COCH3 Acetone 5.313 6.096 -0.783
NO2 Nitrogen dioxide 2.133 2.910 -0.777
CH3CH2CH2CH3 Butane 6.917 7.688 -0.771
CH3NHCH3 Dimethylamine 4.694 5.447 -0.753
CH3NH2 methyl amine 3.016 3.754 -0.738
H2CO Formaldehyde 2.040 2.770 -0.730
NH3 Ammonia 1.379 2.103 -0.724
N(CH3)3 Trimethylamine 6.377 7.076 -0.699
C2H4 Ethylene 3.520 4.188 -0.668
H2O Water 0.850 1.501 -0.651
HCN Hydrogen cyanide 1.944 2.593 -0.649
CO2 Carbon dioxide 1.866 2.507 -0.641
CH3OH Methyl alcohol 2.440 3.081 -0.641
C2H6 Ethane 3.607 4.226 -0.619
CH3F Methyl fluoride 1.948 2.540 -0.592
C3H8 Propane 5.330 5.921 -0.592
H Hydrogen atom 0.076 0.667 -0.590
CH3CHO Acetaldehyde 3.699 4.278 -0.579
C2H6 Ethane 3.677 4.226 -0.550
O2 Oxygen diatomic 1.049 1.562 -0.513
O2 Oxygen diatomic 1.049 1.562 -0.513
NO Nitric oxide 1.224 1.698 -0.475
SiF4 Silicon tetrafluoride 2.225 2.697 -0.472
O Oxygen atom 0.356 0.802 -0.446
CH4 Methane 2.016 2.448 -0.432
CH2CCH2 allene 5.264 5.690 -0.426
CO Carbon monoxide 1.530 1.953 -0.423
C Carbon atom 1.345 1.760 -0.415
CO Carbon monoxide 1.553 1.953 -0.400
HD Deuterium hydride 0.421 0.791 -0.369
H2 Hydrogen diatomic 0.421 0.787 -0.366
D2 Deuterium diatomic 0.421 0.783 -0.362
O2 Oxygen diatomic 1.208 1.562 -0.354
N Nitrogen atom 0.747 1.100 -0.353
F Fluorine atom 0.208 0.557 -0.349
N2 Nitrogen diatomic 1.368 1.710 -0.342
B Boron atom 2.761 3.030 -0.269
H2+ Hydrogen cation 0.317 0.469 -0.153
He Helium atom 0.065 0.208 -0.143
Be Beryllium atom 7.363 5.600 1.763