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All results from a given calculation for GaH (Gallium monohydride)

using model chemistry: PBEPBE/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at PBEPBE/daug-cc-pVDZ
 hartrees
Energy at 0K-1925.088524
Energy at 298.15K 
HF Energy-1925.088524
Nuclear repulsion energy9.616940
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 PBEPBE/daug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1512 1512 794.86 291.17 0.47 0.64

Unscaled Zero Point Vibrational Energy (zpe) 756.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 756.0 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 PBEPBE/daug-cc-pVDZ
B
5.83262

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/daug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.053
H2 0.000 0.000 -1.652

Atom - Atom Distances (Å)
  Ga1 H2
Ga11.7058
H21.7058

picture of Gallium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga -0.077      
2 H 0.077      


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 0.568 0.568
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.781 0.000 0.000
y 0.000 -15.781 0.000
z 0.000 0.000 -23.436
Traceless
 xyz
x 3.828 0.000 0.000
y 0.000 3.828 0.000
z 0.000 0.000 -7.655
Polar
3z2-r2-15.311
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 5.401 0.000 0.000
y 0.000 5.401 0.000
z 0.000 0.000 8.248


<r2> (average value of r2) Å2
<r2> 14.269
(<r2>)1/2 3.777