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: BLYP/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 BLYP/3-21G
 hartrees
Energy at 0K-1917.209486
Energy at 298.15K-1917.212332
HF Energy-1917.209486
Nuclear repulsion energy31.910545
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 BLYP/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' 1833 1822 0.00      
2 A2" 728 724 165.25      
3 E' 1836 1826 230.71      
3 E' 1836 1826 230.74      
4 E' 816 811 145.77      
4 E' 816 811 145.77      

Unscaled Zero Point Vibrational Energy (zpe) 3931.6 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 3910.0 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 BLYP/3-21G
ABC
4.51848 4.51848 2.25924

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/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 1.571 0.000
H3 1.360 -0.785 0.000
H4 -1.360 -0.785 0.000

Atom - Atom Distances (Å)
  Ga1 H2 H3 H4
Ga11.57101.57101.5710
H21.57102.72102.7210
H31.57102.72102.7210
H41.57102.72102.7210

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 BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.289      
2 H -0.096      
3 H -0.096      
4 H -0.096      


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 -21.765 0.000 0.000
y 0.000 -21.765 0.000
z 0.000 0.000 -15.981
Traceless
 xyz
x -2.892 0.000 0.000
y 0.000 -2.892 0.000
z 0.000 0.000 5.784
Polar
3z2-r211.568
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 4.131 0.000 0.000
y 0.000 4.130 0.000
z 0.000 0.000 2.080


<r2> (average value of r2) Å2
<r2> 19.794
(<r2>)1/2 4.449