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

Listing of experimental data for CaH (Calcium monohydride)

INChI SMILES IUPAC name
InChI=1S/Ca.H [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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 1298 webbook      

vibrational zero-point energy: 649.2 cm-1
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
rHCa 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
Calculated electric dipole moments for CaH (Calcium monohydride).
Electric quadrupole moment quadrupole
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)  

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


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