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

Listing of experimental data for Ca2 (Calcium dimer)

Other names
dicalcium;
INChI SMILES IUPAC name
InChI=1S/2Ca [Ca][Ca]
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
Hfg(298.15K) enthalpy of formation 341.64   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 257.19   J K-1 mol-1 webbook
Heat Capacity (298.15K) heat capacity 36.61   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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 65 webbook      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
64.928 1.0651 0.00259 0.046113 0.0007028 webbook

vibrational zero-point energy: 32.5 cm-1
Calculated vibrational frequencies for Ca2 (Calcium dimer).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.04611   webbook Be

Calculated rotational constants for Ca2 (Calcium dimer).

Product of moments of inertia moments of inertia
365.5722amu Å2   6.070564E-38gm cm2

Geometric Data
picture of Calcium dimer

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

Cartesians
Atom x (Å) y (Å) z (Å)
Ca1 0.0000 0.0000 0.0000
Ca2 0.0000 0.0000 4.2773

Atom - Atom Distances bond lengths
Distances in Å
  Ca1 Ca2
Ca1   4.2773
Ca2 4.2773  

Calculated geometries for Ca2 (Calcium dimer).

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

Connectivity
Atom 1 Atom 2
Ca1 Ca2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 0   1ΣG
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with D∞h symmetry there is no dipole.
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for Ca2 (Calcium dimer).

References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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