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

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-4475.378949
Energy at 298.15K 
HF Energy-4475.162834
Nuclear repulsion energy264.873476
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 QCISD/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 392 375 13.55      

Unscaled Zero Point Vibrational Energy (zpe) 195.9 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 187.5 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 QCISD/6-311G*
B
0.09291

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 -1.120
Se2 0.000 0.000 1.054

Atom - Atom Distances (Å)
  Ge1 Se2
Ge12.1737
Se22.1737

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