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Experimental data for CaBr (Calcium monobromide)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/BrH.Ca/h1H;/q;+1/p-1 NJBLGWVFUHAPEF-UHFFFAOYSA-M [Ca]Br
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
Hfg(298.15K) enthalpy of formation -49.40   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 252.89   J K-1 mol-1 webbook
Heat Capacity (298.15K) heat capacity 36.38   J K-1 mol-1 webbook
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 284 285 webbook      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
285.3 0.86 webbook

vibrational zero-point energy: 141.8 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CaBr (Calcium monobromide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.09447   NISTdiatomic 79Br

Calculated rotational constants for CaBr (Calcium monobromide).
Product of moments of inertia moments of inertia
178.4514amu Å2   2.963302E-38gm cm2
Geometric Data
picture of Calcium monobromide

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
rCaBr 2.594 0.000 1 2 NISTDiatomic re 79Br

Cartesians
Atom x (Å) y (Å) z (Å)
Ca1 0.0000 0.0000 0.0000
Br2 0.0000 0.0000 2.5936

Atom - Atom Distances bond lengths
Distances in Å
  Ca1 Br2
Ca1   2.5936
Br2 2.5936  

Calculated geometries for CaBr (Calcium monobromide).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Ca1 Br2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2 webbook 2Σ
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 CaBr (Calcium monobromide).
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 CaBr (Calcium monobromide).

References
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squib reference DOI
NISTdiatomic NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html) 10.18434/T4T59X
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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