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All results from a given calculation for LiSe (Lithium monoselenide)

using model chemistry: CCSD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-2407.537089
Energy at 298.15K 
HF Energy-2407.323172
Nuclear repulsion energy23.284707
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 CCSD(T)/TZVP
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 498 480        

Unscaled Zero Point Vibrational Energy (zpe) 249.1 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 239.8 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 CCSD(T)/TZVP
B
0.48637

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -2.130
Se2 0.000 0.000 0.188

Atom - Atom Distances (Å)
  Li1 Se2
Li12.3182
Se22.3182

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