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/aug-cc-pVTZ

species name calculated experimental difference
NaLi lithium sodium 36.493 39.999 -3.507
PF3 Phosphorus trifluoride 3.420 4.414 -0.994
PCl3 Phosphorus trichloride 9.684 10.634 -0.950
CH2F2 Methane, difluoro- 2.319 3.200 -0.881
PF5 Phosphorus pentafluoride 3.245 3.948 -0.703
C8H18 Octane 14.257 14.922 -0.665
C6H14 Hexane 10.791 11.447 -0.656
CS2 Carbon disulfide 8.134 8.749 -0.615
CH3SCH3 Dimethyl sulfide 6.951 7.550 -0.599
CH3OCH3 Dimethyl ether 4.561 5.160 -0.599
CH3CH2OH Ethanol 4.540 5.112 -0.573
C3H6 Cyclopropane 5.091 5.640 -0.549
CF3Cl Methane, chlorotrifluoro- 4.197 4.740 -0.544
C5H12 Pentane 9.073 9.579 -0.506
SO2 Sulfur dioxide 3.379 3.882 -0.503
C5H5N Pyridine 9.013 9.493 -0.480
C2N2 Cyanogen 4.547 5.015 -0.467
C2N2 Cyanogen 4.547 5.015 -0.467
C6H5F Fluorobenzene 9.761 10.200 -0.439
HCOOH Formic acid 2.895 3.319 -0.424
CF4 Carbon tetrafluoride 2.425 2.824 -0.400
NO2 Nitrogen dioxide 2.526 2.910 -0.384
NO2 Nitrogen dioxide 2.526 2.910 -0.384
N2O Nitrous oxide 2.614 2.998 -0.384
N2O Nitrous oxide 2.614 2.998 -0.384
CH3COCH3 Acetone 5.714 6.096 -0.382
CH3CH2CH2CH3 Butane 7.306 7.688 -0.382
SiH4 Silane 4.397 4.777 -0.381
CH3Br methyl bromide 5.249 5.610 -0.361
H2CO Formaldehyde 2.410 2.770 -0.360
H2CO Formaldehyde 2.410 2.770 -0.360
CF2Cl2 difluorodichloromethane 6.045 6.370 -0.326
CH3CH2CH2CH3 Butane 7.371 7.688 -0.317
H2O Water 1.220 1.501 -0.282
CCl4 Carbon tetrachloride 9.728 10.002 -0.274
CH3Cl Methyl chloride 4.167 4.416 -0.249
CH3NH2 methyl amine 3.507 3.754 -0.247
CH3NH2 methyl amine 3.507 3.754 -0.247
CO2 Carbon dioxide 2.261 2.507 -0.246
CH3NHCH3 Dimethylamine 5.204 5.447 -0.244
C3H8 Propane 5.681 5.921 -0.241
CH3F Methyl fluoride 2.302 2.540 -0.238
C2H6 Ethane 3.995 4.226 -0.231
NH3 Ammonia 1.873 2.103 -0.229
NH3 Ammonia 1.874 2.103 -0.229
Cl2 Chlorine diatomic 4.382 4.610 -0.228
Cl2 Chlorine diatomic 4.382 4.610 -0.228
CH3OH Methyl alcohol 2.857 3.081 -0.224
CH3OH Methyl alcohol 2.857 3.081 -0.223
C2H6 Ethane 4.009 4.226 -0.218
HBr hydrogen bromide 3.404 3.616 -0.212
HCN Hydrogen cyanide 2.387 2.593 -0.206
HCN Hydrogen cyanide 2.387 2.593 -0.206
CH3CHO Acetaldehyde 4.098 4.278 -0.180
CO Carbon monoxide 1.791 1.953 -0.162
CO Carbon monoxide 1.791 1.953 -0.162
N(CH3)3 Trimethylamine 6.920 7.076 -0.155
O2 Oxygen diatomic 1.409 1.562 -0.153
H2S Hydrogen sulfide 3.486 3.631 -0.144
H2S Hydrogen sulfide 3.486 3.631 -0.144
C2H4 Ethylene 4.047 4.188 -0.141
NO Nitric oxide 1.558 1.698 -0.141
NO Nitric oxide 1.558 1.698 -0.141
C2H2 Acetylene 3.352 3.487 -0.135
Cl Chlorine atom 2.057 2.180 -0.123
O Oxygen atom 0.682 0.802 -0.120
Ar Argon atom 1.547 1.664 -0.117
CH4 Methane 2.348 2.448 -0.100
CH4 Methane 2.348 2.448 -0.100
F Fluorine atom 0.461 0.557 -0.096
HCl Hydrogen chloride 2.430 2.515 -0.085
N2 Nitrogen diatomic 1.650 1.710 -0.060
N2 Nitrogen diatomic 1.650 1.710 -0.060
H2+ Hydrogen cation 0.422 0.469 -0.047
O2 Oxygen diatomic 1.526 1.562 -0.036
O2 Oxygen diatomic 1.526 1.562 -0.036
CFCl3 Trichloromonofluoromethane 7.895 7.931 -0.036
HD Deuterium hydride 0.767 0.791 -0.023
H2 Hydrogen diatomic 0.767 0.787 -0.020
H2 Hydrogen diatomic 0.767 0.787 -0.020
D2 Deuterium diatomic 0.767 0.783 -0.016
H Hydrogen atom 0.663 0.667 -0.004
C Carbon atom 1.767 1.760 0.007
Br2 Bromine diatomic 6.480 6.431 0.049
SiF4 Silicon tetrafluoride 2.800 2.697 0.103
CO Carbon monoxide 2.067 1.953 0.114
PH3 Phosphine 4.383 4.237 0.147
PH3 Phosphine 4.383 4.237 0.147
B Boron atom 3.282 3.030 0.252
CH2CCH2 allene 5.958 5.690 0.268