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

using model chemistry: CCSD=FULL/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=FULL/TZVP
 hartrees
Energy at 0K-3302.773484
Energy at 298.15K-3302.774084
HF Energy-3301.952638
Nuclear repulsion energy519.403309
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=FULL/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1' 390 369 0.00      
2 A2" 146 138 17.21      
3 E' 483 458 100.18      
3 E' 483 458 100.18      
4 E' 128 121 9.91      
4 E' 128 121 9.91      

Unscaled Zero Point Vibrational Energy (zpe) 878.5 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 832.4 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 CCSD=FULL/TZVP
ABC
0.07146 0.07146 0.03573

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
Cl2 0.000 2.121 0.000
Cl3 1.837 -1.060 0.000
Cl4 -1.837 -1.060 0.000

Atom - Atom Distances (Å)
  Ga1 Cl2 Cl3 Cl4
Ga12.12072.12072.1207
Cl22.12073.67323.6732
Cl32.12073.67323.6732
Cl42.12073.67323.6732

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