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

using model chemistry: CCSD(T)=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CCSD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-1925.256365
Energy at 298.15K-1925.259208
HF Energy-1925.001141
Nuclear repulsion energy32.154762
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 CCSD(T)=FULL/cc-pVTZ
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' 2090 2002        
2 A2" 729 698        
3 E' 2093 2005        
3 E' 2093 2005        
4 E' 799 765        
4 E' 798 765        

Unscaled Zero Point Vibrational Energy (zpe) 4300.9 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 4120.2 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 CCSD(T)=FULL/cc-pVTZ
ABC
4.58835 4.58835 2.29418

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
H2 0.000 1.559 0.000
H3 1.350 -0.779 0.000
H4 -1.350 -0.779 0.000

Atom - Atom Distances (Å)
  Ga1 H2 H3 H4
Ga11.55891.55891.5589
H21.55892.70022.7002
H31.55892.70022.7002
H41.55892.70022.7002

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