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All results from a given calculation for SiSe (Silicon Monoselenide)

using model chemistry: MP3/cc-pV(T+d)Z

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 MP3/cc-pV(T+d)Z
 hartrees
Energy at 0K-2689.165235
Energy at 298.15K-2689.162970
HF Energy-2688.848465
Nuclear repulsion energy122.336188
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 MP3/cc-pV(T+d)Z
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 612 612 29.53      

Unscaled Zero Point Vibrational Energy (zpe) 306.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 306.0 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 MP3/cc-pV(T+d)Z
B
0.19189

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.458
Se2 0.000 0.000 0.601

Atom - Atom Distances (Å)
  Si1 Se2
Si12.0590
Se22.0590

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