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

using model chemistry: TPSSh/6-31G

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 TPSSh/6-31G
 hartrees
Energy at 0K-4473.811012
Energy at 298.15K 
HF Energy-4473.811012
Nuclear repulsion energy265.176679
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 TPSSh/6-31G
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 394 379 14.67 21.31 0.43 0.60

Unscaled Zero Point Vibrational Energy (zpe) 196.8 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 189.3 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 TPSSh/6-31G
B
0.09312

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 -1.118
Se2 0.000 0.000 1.053

Atom - Atom Distances (Å)
  Ge1 Se2
Ge12.1712
Se22.1712

picture of Germanium monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.318      
2 Se -0.318      


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 -2.043 2.043
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.607 0.000 0.000
y 0.000 3.607 0.000
z 0.000 0.000 12.124


<r2> (average value of r2) Å2
<r2> 100.256
(<r2>)1/2 10.013