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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/cc-pV(T+d)Z
 hartrees
Energy at 0K-2690.652553
Energy at 298.15K 
HF Energy-2690.501417
Nuclear repulsion energy121.484771
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 B2PLYP=FULLultrafine/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 574 574 21.66      

Unscaled Zero Point Vibrational Energy (zpe) 287.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 287.0 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 B2PLYP=FULLultrafine/cc-pV(T+d)Z
B
0.18923

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.469
Se2 0.000 0.000 0.605

Atom - Atom Distances (Å)
  Si1 Se2
Si12.0734
Se22.0734

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