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/cc-pVTZ

species name calculated experimental difference
NaLi lithium sodium 36.092 39.999 -3.907
PCl3 Phosphorus trichloride 8.272 10.634 -2.362
CS2 Carbon disulfide 6.964 8.749 -1.785
CCl4 Carbon tetrachloride 8.225 10.002 -1.777
PF3 Phosphorus trifluoride 2.935 4.414 -1.479
BrCN Cyanogen bromide 4.389 5.824 -1.435
CF2Cl2 difluorodichloromethane 5.001 6.370 -1.369
C6H5F Fluorobenzene 8.898 10.200 -1.302
CF3Cl Methane, chlorotrifluoro- 3.452 4.740 -1.289
CH3SCH3 Dimethyl sulfide 6.269 7.550 -1.281
C5H5N Pyridine 8.231 9.493 -1.262
Cl2 Chlorine diatomic 3.370 4.610 -1.240
Cl2 Chlorine diatomic 3.370 4.610 -1.240
CH3Br methyl bromide 4.408 5.610 -1.202
PF5 Phosphorus pentafluoride 2.756 3.948 -1.191
Br2 Bromine diatomic 5.240 6.431 -1.191
CH2F2 Methane, difluoro- 2.017 3.200 -1.183
C7H16 heptane 12.171 13.288 -1.117
HBr hydrogen bromide 2.513 3.616 -1.103
C8H18 Octane 13.872 14.922 -1.050
SO2 Sulfur dioxide 2.890 3.882 -0.992
C6H14 Hexane 10.477 11.447 -0.970
H2S Hydrogen sulfide 2.692 3.631 -0.938
H2S Hydrogen sulfide 2.692 3.631 -0.938
C2N2 Cyanogen 4.090 5.015 -0.924
C2N2 Cyanogen 4.090 5.015 -0.924
CH3Cl Methyl chloride 3.511 4.416 -0.905
CH3OCH3 Dimethyl ether 4.259 5.160 -0.901
CH3CH2OH Ethanol 4.237 5.112 -0.875
CF4 Carbon tetrafluoride 2.021 2.824 -0.804
NO2 Nitrogen dioxide 2.116 2.910 -0.795
NO2 Nitrogen dioxide 2.116 2.910 -0.795
C3H6 Cyclopropane 4.847 5.640 -0.793
HCl Hydrogen chloride 1.723 2.515 -0.792
HCOOH Formic acid 2.530 3.319 -0.790
C5H12 Pentane 8.795 9.579 -0.784
N2O Nitrous oxide 2.229 2.998 -0.768
N2O Nitrous oxide 2.229 2.998 -0.768
CH3COCH3 Acetone 5.373 6.096 -0.723
Ar Argon atom 0.971 1.664 -0.693
C2H2 Acetylene 2.817 3.487 -0.669
SiH4 Silane 4.113 4.777 -0.664
C2H4 Ethylene 3.531 4.188 -0.656
H2CO Formaldehyde 2.119 2.770 -0.651
H2CO Formaldehyde 2.119 2.770 -0.651
CH3CH2CH2CH3 Butane 7.075 7.688 -0.612
CH3NH2 methyl amine 3.155 3.754 -0.599
CH3NH2 methyl amine 3.155 3.754 -0.599
CH3NHCH3 Dimethylamine 4.852 5.447 -0.595
NH3 Ammonia 1.511 2.103 -0.592
NH3 Ammonia 1.511 2.103 -0.592
CO2 Carbon dioxide 1.944 2.507 -0.563
CH3CH2CH2CH3 Butane 7.129 7.688 -0.559
H2O Water 0.954 1.501 -0.547
N(CH3)3 Trimethylamine 6.553 7.076 -0.523
HCN Hydrogen cyanide 2.070 2.593 -0.523
HCN Hydrogen cyanide 2.070 2.593 -0.523
CH3OH Methyl alcohol 2.570 3.081 -0.510
CH3OH Methyl alcohol 2.571 3.081 -0.510
O2 Oxygen diatomic 1.055 1.562 -0.507
CH3CHO Acetaldehyde 3.785 4.278 -0.494
CH3F Methyl fluoride 2.063 2.540 -0.477
NO Nitric oxide 1.245 1.698 -0.453
NO Nitric oxide 1.245 1.698 -0.453
C3H8 Propane 5.472 5.921 -0.450
PH3 Phosphine 3.791 4.237 -0.445
PH3 Phosphine 3.791 4.237 -0.445
C2H6 Ethane 3.791 4.226 -0.436
C2H6 Ethane 3.821 4.226 -0.405
O Oxygen atom 0.398 0.802 -0.404
CH2CCH2 allene 5.297 5.690 -0.393
H Hydrogen atom 0.279 0.667 -0.387
C Carbon atom 1.379 1.760 -0.381
O2 Oxygen diatomic 1.189 1.562 -0.373
O2 Oxygen diatomic 1.189 1.562 -0.373
CO Carbon monoxide 1.589 1.953 -0.364
CO Carbon monoxide 1.589 1.953 -0.364
N Nitrogen atom 0.774 1.100 -0.326
N2 Nitrogen diatomic 1.387 1.710 -0.323
N2 Nitrogen diatomic 1.387 1.710 -0.323
F Fluorine atom 0.236 0.557 -0.321
CO Carbon monoxide 1.641 1.953 -0.312
SiF4 Silicon tetrafluoride 2.400 2.697 -0.297
CH4 Methane 2.154 2.448 -0.294
CH4 Methane 2.154 2.448 -0.294
B Boron atom 2.775 3.030 -0.255
Ne Neon atom 0.152 0.381 -0.229
Ne Neon atom 0.152 0.381 -0.229
HD Deuterium hydride 0.577 0.791 -0.213
H2 Hydrogen diatomic 0.577 0.787 -0.210
H2 Hydrogen diatomic 0.577 0.787 -0.210
D2 Deuterium diatomic 0.577 0.783 -0.206
He Helium atom 0.094 0.208 -0.114
H2+ Hydrogen cation 0.390 0.469 -0.079
Li Lithium atom 25.000 24.330 0.670
Be Beryllium atom 6.708 5.600 1.108
Mg Magnesium atom 12.025 10.600 1.425
Na Sodium atom 27.889 24.110 3.780