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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/S.Zn | WGPCGCOKHWGKJJ-UHFFFAOYSA-N | [Zn][S] |
State | Conformation |
---|---|
1Σ+ | C*V |
Property | Value | Uncertainty | units | Reference | Comment |
---|
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | Σ | 455 | 459 | 2009Zac/Ziu:213 | omega sub e |
ωe | ωexe | ωeye | Be | αe | ZPE | reference |
---|---|---|---|---|---|---|
459 | 2.09 | 0.0038372 | 1.085484E-03 | 2009Zac/Ziu:213 |
A | B | C | reference | comment |
---|---|---|---|---|
0.18887 | 2009Zac/Ziu:213 | Be |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
89.25624 | amu Å2 | 1.482158E-38 | gm cm2 |
Point Group C∞v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rSZn | 2.046 | 1 | 2 | 2009Zac/Ziu:213 |
Atom | x (Å) | y (Å) | z (Å) |
---|
Bond descriptions
Bond Type | Count |
---|---|
S-Zn | 1 |
Atom 1 | Atom 2 |
---|---|
Zn1 | S2 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1Σ+ |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1Σ+ | C∞v | True | C∞v | 1 | 1 | ||||||
2 | 1 | 3Π | C∞v | True | C∞v | 1 | 1 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1Σ+ | C∞v | True | C∞v | 1 | 1 | |||||
2 | 1 | 3Π | C∞v | True | C∞v | 1 | 1 |
squib | reference | DOI |
---|---|---|
2009Zac/Ziu:213 | LN Zack, LM Ziurys "The pure rotational spectrum of ZnS (X 1SG+)" Journal of Molecular Spectroscopy 257 (2009) 213-216 | 10.1016/j.jms.2009.08.009 |
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