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Experimental data for CaH (Calcium monohydride)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/Ca.H PKHCKQOIOXDRJH-UHFFFAOYSA-N [CaH]
State Conformation
2Σ C*V
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
1 Σ   1298 webbook      

vibrational zero-point energy:   cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CaH (Calcium monohydride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  4.27660   webbook Be

Calculated rotational constants for CaH (Calcium monohydride).
Product of moments of inertia moments of inertia
3.94183amu Å2   6.545661E-40gm cm2
Geometric Data
picture of Calcium monohydride

Point Group C∞v


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
rCaH 2.003 0.000 1 2 webbook re

Cartesians
Atom x (Å) y (Å) z (Å)
Ca1 0.0000 0.0000 0.0000
H2 0.0000 0.0000 2.0025

Atom - Atom Distances bond lengths
Distances in Å
  Ca1 H2
Ca1   2.0025
H2 2.0025  

Calculated geometries for CaH (Calcium monohydride).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-Ca 1

Connectivity
Atom 1 Atom 2
Ca1 H2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2Σ

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
5.860 0.090     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
0.930 0.050 2002Rie/Tsc:231
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 2Σ C∞v True           C∞v 1 1
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 CaH (Calcium monohydride).
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 2Σ C∞v True       C∞v 1 1

Calculated electric quadrupole moments for CaH (Calcium monohydride).

References
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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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