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

using model chemistry: MP3=FULL/daug-cc-pVTZ

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=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-2689.277410
Energy at 298.15K-2689.275145
HF Energy-2688.847801
Nuclear repulsion energy122.558277
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=FULL/daug-cc-pVTZ
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 615 615 32.28      

Unscaled Zero Point Vibrational Energy (zpe) 307.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 307.6 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=FULL/daug-cc-pVTZ
B
0.19259

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.456
Se2 0.000 0.000 0.599

Atom - Atom Distances (Å)
  Si1 Se2
Si12.0553
Se22.0553

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