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II.A.1. (XV.A.)

Listing of experimental data for ZnH2 (Zinc hydride)

INChI SMILES IUPAC name
InChI=1S/Zn.2H [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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
2 Σu 1889 webbook      
3 Πu 633 webbook      

vibrational zero-point energy: 1577.2 cm-1
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 C2v

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
rHZn 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         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
Calculated electric dipole moments for ZnH2 (Zinc hydride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for ZnH2 (Zinc hydride).

References
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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)  

Got a better number? Please email us at cccbdb@nist.gov


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