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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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)=FULL/cc-pVDZ
 hartrees
Energy at 0K-2859.586924
Energy at 298.15K-2859.585039
HF Energy-2859.302108
Nuclear repulsion energy140.728456
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)=FULL/cc-pVDZ
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 420 404        

Unscaled Zero Point Vibrational Energy (zpe) 209.9 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 202.2 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)=FULL/cc-pVDZ
B
0.14671

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.724
Cl2 0.000 0.000 -1.449

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1734
Cl22.1734

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