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All results from a given calculation for SeCl (Selenium monochloride)

using model chemistry: CID/3-21G

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 CID/3-21G
 hartrees
Energy at 0K-2845.861076
Energy at 298.15K-2845.859239
HF Energy-2845.772543
Nuclear repulsion energy131.764069
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 CID/3-21G
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 476 443 83.34      

Unscaled Zero Point Vibrational Energy (zpe) 237.9 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 221.6 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 CID/3-21G
B
0.12861

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.774
Cl2 0.000 0.000 -1.548

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.3213
Cl22.3213

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