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All results from a given calculation for GeSe (Germanium monoselenide)

using model chemistry: HSEh1PBE/6-311G*

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 HSEh1PBE/6-311G*
 hartrees
Energy at 0K-4477.950087
Energy at 298.15K 
HF Energy-4477.950087
Nuclear repulsion energy268.054867
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 HSEh1PBE/6-311G*
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 412 395 21.45 24.01 0.30 0.46

Unscaled Zero Point Vibrational Energy (zpe) 206.0 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 197.6 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 HSEh1PBE/6-311G*
B
0.09516

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 -1.106
Se2 0.000 0.000 1.041

Atom - Atom Distances (Å)
  Ge1 Se2
Ge12.1479
Se22.1479

picture of Germanium monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.289      
2 Se -0.289      


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 -1.925 1.925
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.000 0.000 0.000
y 0.000 -35.000 0.000
z 0.000 0.000 -34.887
Traceless
 xyz
x -0.057 0.000 0.000
y 0.000 -0.057 0.000
z 0.000 0.000 0.113
Polar
3z2-r20.227
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 4.818 0.000 0.000
y 0.000 4.818 0.000
z 0.000 0.000 12.239


<r2> (average value of r2) Å2
<r2> 97.887
(<r2>)1/2 9.894