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All results from a given calculation for SiSe (Silicon 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-2676.002582
Energy at 298.15K-2676.000228
HF Energy-2675.895186
Nuclear repulsion energy115.552716
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 483 461 2.53      

Unscaled Zero Point Vibrational Energy (zpe) 241.4 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 230.4 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
0.17120

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)
Si1 0.000 0.000 -1.544
Se2 0.000 0.000 0.636

Atom - Atom Distances (Å)
  Si1 Se2
Si12.1799
Se22.1799

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