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

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-3304.924870
Energy at 298.15K 
HF Energy-3304.603070
Nuclear repulsion energy519.319327
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 B2PLYP=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' 376 376 0.00 19.66 0.09 0.17
2 A2" 142 142 14.49 0.00 0.75 0.86
3 E' 466 466 101.51 3.96 0.75 0.86
3 E' 466 466 101.51 3.96 0.75 0.86
4 E' 121 121 9.62 3.45 0.75 0.86
4 E' 121 121 9.62 3.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 845.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 845.5 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 B2PLYP=FULL/6-311G*
ABC
0.07144 0.07144 0.03572

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=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 2.121 0.000
Cl3 1.837 -1.061 0.000
Cl4 -1.837 -1.061 0.000

Atom - Atom Distances (Å)
  Ga1 Cl2 Cl3 Cl4
Ga12.12112.12112.1211
Cl22.12113.67383.6738
Cl32.12113.67383.6738
Cl42.12113.67383.6738

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