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All results from a given calculation for GaH3 (Gallium trihydride)

using model chemistry: M06-2X/3-21G*

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/3-21G*
 hartrees
Energy at 0K-1917.361321
Energy at 298.15K-1917.364162
HF Energy-1917.361321
Nuclear repulsion energy31.506520
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/3-21G*
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' 1983 1878 0.00      
2 A2" 748 708 150.25      
3 E' 1986 1882 188.01      
3 E' 1986 1882 188.19      
4 E' 796 754 123.68      
4 E' 796 754 123.69      

Unscaled Zero Point Vibrational Energy (zpe) 4147.2 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 3928.2 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/3-21G*
ABC
4.40479 4.40479 2.20239

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
H2 0.000 1.591 0.000
H3 1.378 -0.796 0.000
H4 -1.378 -0.796 0.000

Atom - Atom Distances (Å)
  Ga1 H2 H3 H4
Ga11.59111.59111.5911
H21.59112.75592.7559
H31.59112.75592.7559
H41.59112.75592.7559

picture of Gallium trihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Ga1 H3 120.000 H2 Ga1 H4 120.000
H3 Ga1 H4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga -0.042      
2 H 0.014      
3 H 0.014      
4 H 0.014      


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 -21.330 0.000 0.000
y 0.000 -21.330 0.000
z 0.000 0.000 -16.394
Traceless
 xyz
x -2.468 0.000 0.000
y 0.000 -2.468 0.000
z 0.000 0.000 4.936
Polar
3z2-r29.872
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 4.184 0.000 0.000
y 0.000 4.182 0.000
z 0.000 0.000 2.633


<r2> (average value of r2) Å2
<r2> 19.890
(<r2>)1/2 4.460