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

using model chemistry: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-3302.923955
Energy at 298.15K 
HF Energy-3301.906112
Nuclear repulsion energy522.893029
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 MP2=FULL/6-311G*
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' 391 370 0.00 16.99 0.09 0.16
2 A2" 148 140 15.25 0.00 0.75 0.86
3 E' 483 458 104.05 3.55 0.75 0.86
3 E' 483 458 104.05 3.55 0.75 0.86
4 E' 121 115 10.29 3.23 0.75 0.86
4 E' 121 115 10.29 3.23 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 873.5 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 827.3 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 MP2=FULL/6-311G*
ABC
0.07242 0.07242 0.03621

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
Cl2 0.000 2.107 0.000
Cl3 1.824 -1.053 0.000
Cl4 -1.824 -1.053 0.000

Atom - Atom Distances (Å)
  Ga1 Cl2 Cl3 Cl4
Ga12.10662.10662.1066
Cl22.10663.64873.6487
Cl32.10663.64873.6487
Cl42.10663.64873.6487

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