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

using model chemistry: MP2/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP2/aug-cc-pVQZ
 hartrees
Energy at 0K-1925.266708
Energy at 298.15K-1925.269555
HF Energy-1925.003959
Nuclear repulsion energy32.656463
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 MP2/aug-cc-pVQZ
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' 2138 2031 0.00      
2 A2" 754 716 203.32      
3 E' 2128 2021 248.01      
3 E' 2128 2021 248.01      
4 E' 791 751 152.59      
4 E' 791 751 152.59      

Unscaled Zero Point Vibrational Energy (zpe) 4364.3 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 4144.8 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/aug-cc-pVQZ
ABC
4.73219 4.73219 2.36610

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
H2 0.000 1.535 0.000
H3 1.329 -0.768 0.000
H4 -1.329 -0.768 0.000

Atom - Atom Distances (Å)
  Ga1 H2 H3 H4
Ga11.53511.53511.5351
H21.53512.65882.6588
H31.53512.65882.6588
H41.53512.65882.6588

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