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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-2859.773043
Energy at 298.15K-2859.771195
HF Energy-2859.345397
Nuclear repulsion energy144.337574
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/Def2TZVPP
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 462 440 24.01      

Unscaled Zero Point Vibrational Energy (zpe) 231.0 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 219.8 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/Def2TZVPP
B
0.15433

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.704
Cl2 0.000 0.000 -1.409

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1134
Cl22.1134

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