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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-4470.613127
Energy at 298.15K 
HF Energy-4470.511064
Nuclear repulsion energy263.787017
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 CISD/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 391 367 13.37      

Unscaled Zero Point Vibrational Energy (zpe) 195.7 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 183.5 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 CISD/6-31G
B
0.09215

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 -1.124
Se2 0.000 0.000 1.058

Atom - Atom Distances (Å)
  Ge1 Se2
Ge12.1826
Se22.1826

picture of Germanium monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability