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

using model chemistry: MP2/3-21G

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 MP2/3-21G
 hartrees
Energy at 0K-4453.971673
Energy at 298.15K 
HF Energy-4453.866924
Nuclear repulsion energy256.307027
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 MP2/3-21G
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 353 336 2.43 34.70 0.41 0.58

Unscaled Zero Point Vibrational Energy (zpe) 176.2 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 168.2 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 MP2/3-21G
B
0.08700

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 -1.157
Se2 0.000 0.000 1.089

Atom - Atom Distances (Å)
  Ge1 Se2
Ge12.2463
Se22.2463

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