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

using model chemistry: CCSD(T)/6-311G**

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)/6-311G**
 hartrees
Energy at 0K-2859.560311
Energy at 298.15K-2859.558424
HF Energy-2859.292149
Nuclear repulsion energy140.530222
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)/6-311G**
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 417 402        

Unscaled Zero Point Vibrational Energy (zpe) 208.4 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 201.0 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 CCSD(T)/6-311G**
B
0.14630

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.725
Cl2 0.000 0.000 -1.451

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1764
Cl22.1764

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