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All results from a given calculation for GaCl3 (Gallium trichloride)

using model chemistry: CCSD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-3302.574327
Energy at 298.15K 
HF Energy-3301.952627
Nuclear repulsion energy519.628656
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD/TZVP
Rotational Constants (cm-1) from geometry optimized at CCSD/TZVP
ABC
0.07152 0.07152 0.03576

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
Cl2 0.000 2.120 0.000
Cl3 1.836 -1.060 0.000
Cl4 -1.836 -1.060 0.000

Atom - Atom Distances (Å)
  Ga1 Cl2 Cl3 Cl4
Ga12.11982.11982.1198
Cl22.11983.67163.6716
Cl32.11983.67163.6716
Cl42.11983.67163.6716

picture of Gallium trichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Ga1 Cl3 120.000 Cl2 Ga1 Cl4 120.000
Cl3 Ga1 Cl4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability