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

using model chemistry: wB97X-D/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-1924.704081
Energy at 298.15K-1924.706906
HF Energy-1924.704081
Nuclear repulsion energy31.954802
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 wB97X-D/6-31+G**
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' 2084 1984 0.00      
2 A2" 720 685 178.60      
3 E' 2082 1983 251.89      
3 E' 2082 1983 251.92      
4 E' 785 748 133.16      
4 E' 785 748 133.18      

Unscaled Zero Point Vibrational Energy (zpe) 4269.2 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4065.5 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 wB97X-D/6-31+G**
ABC
4.53113 4.53113 2.26557

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
H2 0.000 1.569 0.000
H3 1.359 -0.784 0.000
H4 -1.359 -0.784 0.000

Atom - Atom Distances (Å)
  Ga1 H2 H3 H4
Ga11.56881.56881.5688
H21.56882.71722.7172
H31.56882.71722.7172
H41.56882.71722.7172

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 wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.121      
2 H -0.040      
3 H -0.040      
4 H -0.040      


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 -21.367 0.000 0.000
y 0.000 -21.367 0.000
z 0.000 0.000 -16.175
Traceless
 xyz
x -2.596 0.000 0.000
y 0.000 -2.596 0.000
z 0.000 0.000 5.191
Polar
3z2-r210.383
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 4.525 0.000 0.000
y 0.000 4.525 0.000
z 0.000 0.000 3.153


<r2> (average value of r2) Å2
<r2> 19.648
(<r2>)1/2 4.433