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

using model chemistry: MP2=FULL/aug-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 MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-2859.586337
Energy at 298.15K-2859.584468
HF Energy-2859.308653
Nuclear repulsion energy141.467976
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 MP2=FULL/aug-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 435 422 24.52      

Unscaled Zero Point Vibrational Energy (zpe) 217.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 210.9 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 MP2=FULL/aug-cc-pVDZ
B
0.14825

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

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 -1.441

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1621
Cl22.1621

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