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

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-1902.679756
Energy at 298.15K-1902.682391
HF Energy-1902.625044
Nuclear repulsion energy38.584138
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=FULL/STO-3G
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' 2450 2177 0.00      
2 A2" 984 875 98.46      
3 E' 1837 1633 23.13      
3 E' 1837 1633 23.13      
4 E' 606 538 2.05      
4 E' 606 538 2.05      

Unscaled Zero Point Vibrational Energy (zpe) 4159.9 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 3697.7 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/STO-3G
ABC
6.60605 6.60605 3.30302

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
H2 0.000 1.299 0.000
H3 1.125 -0.650 0.000
H4 -1.125 -0.650 0.000

Atom - Atom Distances (Å)
  Ga1 H2 H3 H4
Ga11.29921.29921.2992
H21.29922.25032.2503
H31.29922.25032.2504
H41.29922.25032.2504

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