National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.G.11.

Comparison of polarizabilities for HF/Sadlej_pVTZ

species name calculated experimental difference
NaLi lithium sodium 35.876 39.999 -4.123
C6H14 Hexane 10.875 11.630 -0.754
C5H12 Pentane 9.149 9.879 -0.730
CH3CH2CH2CH3 Butane 7.436 8.020 -0.583
CH3OCH3 Dimethyl ether 4.590 5.160 -0.570
CH3CH2OH Ethanol 4.569 5.112 -0.543
CH3SCH3 Dimethyl sulfide 7.012 7.550 -0.538
CH3COCH3 Acetone 5.753 6.270 -0.517
C3H6 Cyclopropane 5.134 5.640 -0.506
CH2F2 Methane, difluoro- 2.333 2.761 -0.428
C5H5N Pyridine 9.072 9.493 -0.422
CF3Cl Methane, chlorotrifluoro- 4.232 4.650 -0.418
HCOOH Formic acid 2.915 3.319 -0.404
SO2 Sulfur dioxide 3.484 3.882 -0.398
CF4 Carbon tetrafluoride 2.445 2.824 -0.379
N2O Nitrous oxide 2.628 2.998 -0.370
C6H5F Fluorobenzene 9.830 10.200 -0.370
NO2 Nitrogen dioxide 2.555 2.910 -0.356
H2CO Formaldehyde 2.423 2.770 -0.347
CH3OH Methyl alcohol 2.875 3.210 -0.334
CF2Cl2 difluorodichloromethane 6.101 6.370 -0.270
CFCl3 Trichloromonofluoromethane 7.981 8.249 -0.268
H2O Water 1.237 1.501 -0.264
CO2 Carbon dioxide 2.283 2.507 -0.224
CH3F Methyl fluoride 2.317 2.540 -0.223
CH3NH2 methyl amine 3.534 3.754 -0.219
NH3 Ammonia 1.894 2.103 -0.209
CH3NHCH3 Dimethylamine 5.244 5.447 -0.203
CH3Cl Methyl chloride 4.217 4.416 -0.199
C3H8 Propane 5.733 5.921 -0.188
C2H6 Ethane 4.046 4.226 -0.181
CO Carbon monoxide 1.785 1.953 -0.168
CCl4 Carbon tetrachloride 9.842 10.002 -0.160
CH3CHO Acetaldehyde 4.126 4.278 -0.152
NO Nitric oxide 1.567 1.698 -0.131
Cl2 Chlorine diatomic 4.485 4.610 -0.125
N(CH3)3 Trimethylamine 6.968 7.076 -0.107
C2H2 Acetylene 3.383 3.487 -0.104
C2H4 Ethylene 4.087 4.188 -0.100
O Oxygen atom 0.703 0.802 -0.099
H2S Hydrogen sulfide 3.545 3.631 -0.085
Cl Chlorine atom 2.096 2.180 -0.084
S Sulfur atom 2.822 2.900 -0.078
CH4 Methane 2.373 2.448 -0.075
F Fluorine atom 0.485 0.557 -0.072
N2 Nitrogen diatomic 1.648 1.710 -0.062
C Carbon atom 1.720 1.760 -0.040
HCl Hydrogen chloride 2.478 2.515 -0.037
F2 Fluorine diatomic 1.146 1.160 -0.014
O2 Oxygen diatomic 1.549 1.562 -0.013
H2 Hydrogen diatomic 0.777 0.787 -0.010
H Hydrogen atom 0.665 0.667 -0.002
CH2CCH2 allene 6.032 5.690 0.342
Li Lithium atom 24.855 24.330 0.525
Be Beryllium atom 6.599 5.600 0.999
Mg Magnesium atom 12.113 10.600 1.513
Na Sodium atom 28.253 24.110 4.143
K Potassium atom 61.346 43.400 17.946