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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/Zn.2H | ZULTYUIALNTCSA-UHFFFAOYSA-N | [ZnH2] |
State | Conformation |
---|---|
1Σg | D*H |
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 | ||||
2 | Σu | 1889 | webbook | ||||||
3 | Πu | 633 | webbook |
A | B | C | reference | comment |
---|---|---|---|---|
3.54823 | 2004Sha/App:14356 |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
4.751001 | amu3Å6 | 2.17547000069675E-119 | gm3 cm6 |
Point Group D∞h
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rZnH | 1.535 | 0.000 | 1 | 2 | 2004Sha/App:14356 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Zn1 | 0.0000 | 0.0000 | 0.0000 |
H2 | 0.0000 | 0.0000 | 1.5353 |
H3 | 0.0000 | 0.0000 | -1.5353 |
Zn1 | H2 | H3 | |
---|---|---|---|
Zn1 | 1.5353 | 1.5353 | |
H2 | 1.5353 | 3.0705 | |
H3 | 1.5353 | 3.0705 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle |
---|---|---|---|
H2 | Zn1 | H3 | 180.000 |
Bond descriptions
Bond Type | Count |
---|---|
H-Zn | 2 |
Atom 1 | Atom 2 |
---|---|
Zn1 | H2 |
Zn1 | H3 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1Σg | |
0 | 1 | 1A1 |
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 | ||||||
1 | 2 | 1A1 | C2v | False | C2v | 1 | 2 |
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 | |||||
1 | 2 | 1A1 | C2v | False | C2v | 1 | 2 |
squib | reference | DOI |
---|---|---|
2004Sha/App:14356 | A Shayesteh, DRT Appadoo, IE Gordon, PF Bernath "Vibration-Rotation Emission Spectra of Gaseous ZnH2 and Zn D2"J. Am. Chem. Soc. 2004, 126, 14356-14357 | 10.1021/ja046050b |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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