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

using model chemistry: QCISD(T)/6-31G*

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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-2686.731434
Energy at 298.15K-2686.729140
HF Energy-2686.515845
Nuclear repulsion energy121.189064
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 QCISD(T)/6-31G*
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 570 547        

Unscaled Zero Point Vibrational Energy (zpe) 285.1 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 273.5 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 QCISD(T)/6-31G*
B
0.18832

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.472
Se2 0.000 0.000 0.606

Atom - Atom Distances (Å)
  Si1 Se2
Si12.0784
Se22.0784

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