return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBE1PBE/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at PBE1PBE/6-31G*
 hartrees
Energy at 0K-3302.881023
Energy at 298.15K 
HF Energy-3302.881023
Nuclear repulsion energy520.832247
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 PBE1PBE/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 A1' 388 369 0.00 14.91 0.09 0.17
2 A2" 141 134 14.00 0.00 0.75 0.86
3 E' 485 461 91.79 3.18 0.75 0.86
3 E' 485 461 91.79 3.18 0.75 0.86
4 E' 123 117 8.58 2.74 0.75 0.86
4 E' 123 117 8.58 2.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 872.4 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 829.0 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 PBE1PBE/6-31G*
ABC
0.07185 0.07185 0.03593

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
Cl2 0.000 2.115 0.000
Cl3 1.832 -1.057 0.000
Cl4 -1.832 -1.057 0.000

Atom - Atom Distances (Å)
  Ga1 Cl2 Cl3 Cl4
Ga12.11492.11492.1149
Cl22.11493.66313.6631
Cl32.11493.66313.6631
Cl42.11493.66313.6631

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
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.435      
2 Cl -0.145      
3 Cl -0.145      
4 Cl -0.145      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -56.844 0.000 0.000
y 0.000 -56.844 0.000
z 0.000 0.000 -51.184
Traceless
 xyz
x -2.830 0.000 0.000
y 0.000 -2.830 0.000
z 0.000 0.000 5.660
Polar
3z2-r211.320
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.370 0.000 0.000
y 0.000 9.370 0.000
z 0.000 0.000 5.151


<r2> (average value of r2) Å2
<r2> 262.441
(<r2>)1/2 16.200