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

using model chemistry: CCSD(T)/aug-cc-pVTZ

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)/aug-cc-pVTZ
 hartrees
Energy at 0K-2859.830836
Energy at 298.15K-2859.828969
HF Energy-2859.399851
Nuclear repulsion energy142.629013
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)/aug-cc-pVTZ
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 437 424        

Unscaled Zero Point Vibrational Energy (zpe) 218.5 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 212.0 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)/aug-cc-pVTZ
B
0.15070

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.715
Cl2 0.000 0.000 -1.430

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1444
Cl22.1444

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