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

using model chemistry: QCISD(T)/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 QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-2859.603563
Energy at 298.15K-2859.601673
HF Energy-2859.308397
Nuclear repulsion energy140.059612
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 QCISD(T)/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 413 404        

Unscaled Zero Point Vibrational Energy (zpe) 206.7 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 202.1 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 QCISD(T)/aug-cc-pVDZ
B
0.14532

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.728
Cl2 0.000 0.000 -1.456

Atom - Atom Distances (Å)
  Se1 Cl2
Se12.1838
Cl22.1838

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