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

using model chemistry: HF/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 HF/6-311G**
 hartrees
Energy at 0K-1924.920599
Energy at 298.15K-1924.923467
HF Energy-1924.920599
Nuclear repulsion energy31.891559
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 HF/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' 2049 1862 0.00      
2 A2" 760 690 283.46      
3 E' 2022 1837 320.16      
3 E' 2022 1837 320.16      
4 E' 821 746 206.92      
4 E' 821 746 206.92      

Unscaled Zero Point Vibrational Energy (zpe) 4246.7 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 3858.1 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 HF/6-311G**
ABC
4.51310 4.51310 2.25655

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
H2 0.000 1.572 0.000
H3 1.361 -0.786 0.000
H4 -1.361 -0.786 0.000

Atom - Atom Distances (Å)
  Ga1 H2 H3 H4
Ga11.57191.57191.5719
H21.57192.72262.7226
H31.57192.72262.7226
H41.57192.72262.7226

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 HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.503      
2 H -0.168      
3 H -0.168      
4 H -0.168      


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 -22.030 0.000 0.000
y 0.000 -22.030 0.000
z 0.000 0.000 -15.758
Traceless
 xyz
x -3.136 0.000 0.000
y 0.000 -3.136 0.000
z 0.000 0.000 6.271
Polar
3z2-r212.543
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 4.543 0.000 0.000
y 0.000 4.543 0.000
z 0.000 0.000 2.833


<r2> (average value of r2) Å2
<r2> 19.866
(<r2>)1/2 4.457