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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Experimental > One molecule all properties |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/2K | ZDHURYWHEBEGHO-UHFFFAOYSA-N | [K][K] |
State | Conformation |
---|---|
1Σg | D*H |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
123.68 | kJ mol-1 | webbook | ||
Hfg(0K) ![]() |
kJ mol-1 | webbook | |||
Entropy (298.15K) ![]() |
249.71 | J K-1 mol-1 | webbook | ||
Heat Capacity (298.15K) ![]() |
37.98 | J K-1 mol-1 | webbook |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | Σ | 91 | 92 | webbook |
ωe | ωexe | ωeye | Be | αe | ZPE | reference |
---|---|---|---|---|---|---|
92.021 | 0.2829 | -0.002055 | 0.056743 | 0.000165 | webbook |
A | B | C | reference | comment |
---|---|---|---|---|
0.05674 | webbook |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
297.0874 | amu Å2 | 4.93333E-38 | gm cm2 |
Point Group D∞h
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rKK | 3.905 | 1 | 2 | webbook |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
K1 | 0.0000 | 0.0000 | 0.0000 |
K2 | 0.0000 | 0.0000 | 3.9051 |
K1 | K2 | |
---|---|---|
K1 | 3.9051 | |
K2 | 3.9051 |
Bond descriptions
Bond Type | Count |
---|---|
K-K | 1 |
Atom 1 | Atom 2 |
---|---|
K1 | K2 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1Σg |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
4.062 | 0.002 | webbook |
Electron Affinity | unc. | reference |
---|---|---|
0.493 | 0.012 | 2002Rie/Tsc:231 |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1Σg | D∞h | True | D∞h | 0 | 1 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1Σg | D∞h | True | D∞h | 0 | 1 |
squib | reference | DOI |
---|---|---|
2002Rie/Tsc:231 | JC Rienstra-Kiracofe, GS Tschumper, HF Schaefer III, S Nandi, GB Ellison "Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations" Chemical Reviews 2002, 102, 231-282 | 10.1021/cr990044u |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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