return to home page 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

Experimental data for ZnH2 (Zinc hydride)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/Zn.2H ZULTYUIALNTCSA-UHFFFAOYSA-N [ZnH2]
State Conformation
1Σg D*H
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
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      

Calculated vibrational frequencies for ZnH2 (Zinc hydride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  3.54823   2004Sha/App:14356

Calculated rotational constants for ZnH2 (Zinc hydride).
Product of moments of inertia moments of inertia
4.751001amu3Å6   2.17547000069675E-119gm3 cm6
Geometric Data
picture of Zinc hydride

Point Group D∞h


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rZnH 1.535 0.000 1 2 2004Sha/App:14356

Cartesians
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

Atom - Atom Distances bond lengths
Distances in Å
  Zn1 H2 H3
Zn1   1.53531.5353
H2 1.5353   3.0705
H3 1.53533.0705  

Calculated geometries for ZnH2 (Zinc hydride).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
H2 Zn1 H3 180.000

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-Zn 2

Connectivity
Atom 1 Atom 2
Zn1 H2
Zn1 H3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Σg
0 1   1A1
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
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
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for ZnH2 (Zinc hydride).
Electric quadrupole moment quadrupole
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

Calculated electric quadrupole moments for ZnH2 (Zinc hydride).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to [email protected].
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

Got a better number? Please email us at [email protected]


Browse
PreviousNext