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: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at G2
 hartrees
Energy at 0K-1925.035417
Energy at 298.15K-1925.031314
HF Energy-1922.932367
Nuclear repulsion energy31.899486
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/6-31G*
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' 2048 1930 0.00      
2 A2" 749 706 289.61      
3 E' 2029 1912 290.24      
3 E' 2029 1912 290.24      
4 E' 826 779 192.06      
4 E' 826 779 192.06      

Unscaled Zero Point Vibrational Energy (zpe) 4254.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4008.3 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 MP2=FULL/6-31G*
ABC
4.48653 4.48653 2.24326

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
H2 0.000 1.577 0.000
H3 1.365 -0.788 0.000
H4 -1.365 -0.788 0.000

Atom - Atom Distances (Å)
  Ga1 H2 H3 H4
Ga11.57651.57651.5765
H21.57652.73062.7306
H31.57652.73062.7306
H41.57652.73062.7306

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