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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/cc-pVTZ
 hartrees
Energy at 0K-1926.714115
Energy at 298.15K-1926.716930
HF Energy-1926.714115
Nuclear repulsion energy31.975450
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 B3LYPultrafine/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' 1962 1896 0.00      
2 A2" 727 702 166.94      
3 E' 1967 1901 252.84      
3 E' 1967 1901 252.84      
4 E' 762 736 148.07      
4 E' 762 736 148.07      

Unscaled Zero Point Vibrational Energy (zpe) 4072.6 cm-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 3937.0 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 B3LYPultrafine/cc-pVTZ
ABC
4.53688 4.53688 2.26844

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/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 1.568 0.000
H3 1.358 -0.784 0.000
H4 -1.358 -0.784 0.000

Atom - Atom Distances (Å)
  Ga1 H2 H3 H4
Ga11.56781.56781.5678
H21.56782.71552.7155
H31.56782.71552.7155
H41.56782.71552.7155

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
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.104      
2 H -0.035      
3 H -0.035      
4 H -0.035      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.437 0.000 0.000
y 0.000 -21.437 0.000
z 0.000 0.000 -16.032
Traceless
 xyz
x -2.703 0.000 0.000
y 0.000 -2.703 0.000
z 0.000 0.000 5.405
Polar
3z2-r210.811
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.110 0.000 0.000
y 0.000 5.110 0.000
z 0.000 0.000 3.391


<r2> (average value of r2) Å2
<r2> 19.638
(<r2>)1/2 4.431