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 GaH3 (Gallium trihydride)

using model chemistry: HSEh1PBE/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at HSEh1PBE/TZVP
 hartrees
Energy at 0K-1926.356054
Energy at 298.15K-1926.358870
HF Energy-1926.356054
Nuclear repulsion energy31.970180
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 HSEh1PBE/TZVP
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' 1987 1907 0.00      
2 A2" 725 696 183.47      
3 E' 1989 1909 253.23      
3 E' 1989 1909 253.26      
4 E' 765 735 150.16      
4 E' 765 735 150.15      

Unscaled Zero Point Vibrational Energy (zpe) 4109.6 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 3945.6 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 HSEh1PBE/TZVP
ABC
4.53538 4.53538 2.26769

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/TZVP

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
H2 0.000 1.568 0.000
H3 1.358 -0.784 0.000
H4 -1.358 -0.784 0.000

Atom - Atom Distances (Å)
  Ga1 H2 H3 H4
Ga11.56801.56801.5680
H21.56802.71592.7159
H31.56802.71592.7159
H41.56802.71592.7159

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 HSEh1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.372      
2 H -0.124      
3 H -0.124      
4 H -0.124      


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 -21.367 0.000 0.000
y 0.000 -21.367 0.000
z 0.000 0.000 -15.976
Traceless
 xyz
x -2.695 0.000 0.000
y 0.000 -2.695 0.000
z 0.000 0.000 5.390
Polar
3z2-r210.781
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 4.989 0.000 0.000
y 0.000 4.990 0.000
z 0.000 0.000 2.747


<r2> (average value of r2) Å2
<r2> 19.599
(<r2>)1/2 4.427