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

using model chemistry: PBEPBEultrafine/6-31+G**

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 PBEPBEultrafine/6-31+G**
 hartrees
Energy at 0K-1923.146354
Energy at 298.15K 
HF Energy-1923.146354
Nuclear repulsion energy9.665164
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 PBEPBEultrafine/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 Σ 1616 1597 741.08 235.84 0.64 0.78

Unscaled Zero Point Vibrational Energy (zpe) 807.8 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 798.6 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 PBEPBEultrafine/6-31+G**
B
5.89126

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

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 -1.644

Atom - Atom Distances (Å)
  Ga1 H2
Ga11.6973
H21.6973

picture of Gallium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.097      
2 H -0.097      


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 0.268 0.268
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.840 0.000 0.000
y 0.000 -15.840 0.000
z 0.000 0.000 -23.199
Traceless
 xyz
x 3.679 0.000 0.000
y 0.000 3.679 0.000
z 0.000 0.000 -7.359
Polar
3z2-r2-14.718
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 4.502 0.000 0.000
y 0.000 4.502 0.000
z 0.000 0.000 6.625


<r2> (average value of r2) Å2
<r2> 14.216
(<r2>)1/2 3.770