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

using model chemistry: G4

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at G4
 hartrees
Energy at 0K-1926.146946
Energy at 298.15K-1926.142867
HF Energy-1926.390313
Nuclear repulsion energy32.006088
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 B3LYP/6-31G(2df,p)
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' 2028 1957 0.00      
2 A2" 716 691 169.47      
3 E' 2026 1955 252.77      
3 E' 2026 1955 252.78      
4 E' 745 719 148.95      
4 E' 745 719 148.95      

Unscaled Zero Point Vibrational Energy (zpe) 4142.3 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 3997.4 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 B3LYP/6-31G(2df,p)
ABC
4.54855 4.54855 2.27428

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
H2 0.000 1.566 0.000
H3 1.356 -0.783 0.000
H4 -1.356 -0.783 0.000

Atom - Atom Distances (Å)
  Ga1 H2 H3 H4
Ga11.56581.56581.5658
H21.56582.71202.7120
H31.56582.71202.7120
H41.56582.71202.7120

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 B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga -0.031      
2 H 0.010      
3 H 0.010      
4 H 0.010      


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


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


<r2> (average value of r2) Å2
<r2> 19.586
(<r2>)1/2 4.426