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

using model chemistry: CCD/6-31G**

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 CCD/6-31G**
 hartrees
Energy at 0K-2857.283561
Energy at 298.15K-2857.281695
HF Energy-2857.041173
Nuclear repulsion energy141.336500
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 CCD/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 443 415 21.73      

Unscaled Zero Point Vibrational Energy (zpe) 221.3 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 207.5 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 CCD/6-31G**
B
0.14798

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.721
Cl2 0.000 0.000 -1.443

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1641
Cl22.1641

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