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: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-1915.608497
Energy at 298.15K-1915.611334
HF Energy-1915.548331
Nuclear repulsion energy31.336467
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 CID/3-21G
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' 1806 1683 0.00      
2 A2" 713 664 273.62      
3 E' 1804 1681 226.58      
3 E' 1804 1681 226.58      
4 E' 813 758 210.35      
4 E' 813 758 210.35      

Unscaled Zero Point Vibrational Energy (zpe) 3877.2 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3612.0 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 CID/3-21G
ABC
4.35737 4.35737 2.17868

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
H2 0.000 1.600 0.000
H3 1.385 -0.800 0.000
H4 -1.385 -0.800 0.000

Atom - Atom Distances (Å)
  Ga1 H2 H3 H4
Ga11.59971.59971.5997
H21.59972.77082.7708
H31.59972.77082.7708
H41.59972.77082.7708

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