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: M06-2X/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at M06-2X/aug-cc-pVTZ
 hartrees
Energy at 0K-3305.686675
Energy at 298.15K 
HF Energy-3305.686675
Nuclear repulsion energy517.853302
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 M06-2X/aug-cc-pVTZ
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' 383 366 0.00 25.24 0.06 0.11
2 A2" 139 132 13.94 0.00 0.75 0.86
3 E' 472 451 93.94 3.14 0.75 0.86
3 E' 472 451 93.96 3.10 0.75 0.86
4 E' 123 118 8.29 1.86 0.75 0.86
4 E' 123 118 8.30 1.80 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 856.0 cm-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 818.0 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 M06-2X/aug-cc-pVTZ
ABC
0.07103 0.07103 0.03552

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
Cl2 0.000 2.127 0.000
Cl3 1.842 -1.064 0.000
Cl4 -1.842 -1.064 0.000

Atom - Atom Distances (Å)
  Ga1 Cl2 Cl3 Cl4
Ga12.12712.12712.1271
Cl22.12713.68423.6842
Cl32.12713.68423.6842
Cl42.12713.68423.6842

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 M06-2X/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.534      
2 Cl -0.178      
3 Cl -0.178      
4 Cl -0.178      


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 -57.479 0.000 0.000
y 0.000 -57.479 0.000
z 0.000 0.000 -51.308
Traceless
 xyz
x -3.085 0.000 0.000
y 0.000 -3.085 0.000
z 0.000 0.000 6.171
Polar
3z2-r212.342
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 11.173 0.000 0.000
y 0.000 11.157 0.000
z 0.000 0.000 7.477


<r2> (average value of r2) Å2
<r2> 265.364
(<r2>)1/2 16.290