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All results from a given calculation for GaCl (Gallium monochloride)

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σg
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-2380.785006
Energy at 298.15K-2380.785137
HF Energy-2380.703419
Nuclear repulsion energy119.841023
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 CISD/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 323 303 92.47      

Unscaled Zero Point Vibrational Energy (zpe) 161.3 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 151.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CISD/6-31G
B
0.13419

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.824
Cl2 0.000 0.000 -1.503

Atom - Atom Distances (Å)
  Ga1 Cl2
Ga12.3271
Cl22.3271

picture of Gallium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability