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All results from a given calculation for GaCl (Gallium monochloride)

using model chemistry: B3LYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σg
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-2357.391875
Energy at 298.15K 
HF Energy-2357.391875
Nuclear repulsion energy147.369606
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 B3LYP/STO-3G
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 465 415 35.56 8.07 0.30 0.46

Unscaled Zero Point Vibrational Energy (zpe) 232.7 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 207.7 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 B3LYP/STO-3G
B
0.20292

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.670
Cl2 0.000 0.000 -1.222

Atom - Atom Distances (Å)
  Ga1 Cl2
Ga11.8924
Cl21.8924

picture of Gallium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga 0.240      
2 Cl -0.240      


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 -0.413 0.413
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.334 0.000 0.000
y 0.000 -26.334 0.000
z 0.000 0.000 -32.230
Traceless
 xyz
x 2.948 0.000 0.000
y 0.000 2.948 0.000
z 0.000 0.000 -5.895
Polar
3z2-r2-11.791
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 2.692 0.000 0.000
y 0.000 2.692 0.000
z 0.000 0.000 3.661


<r2> (average value of r2) Å2
<r2> 56.992
(<r2>)1/2 7.549