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All results from a given calculation for SeCl2 (Selenium Dichloride)

using model chemistry: QCISD(T)=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-3319.904234
Energy at 298.15K 
HF Energy-3318.938999
Nuclear repulsion energy330.896163
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)=FULL/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at QCISD(T)=FULL/cc-pVQZ
ABC
0.23974 0.08819 0.06447

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.687
Cl2 0.000 1.653 -0.687
Cl3 0.000 -1.653 -0.687

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.14912.1491
Cl22.14913.3065
Cl32.14913.3065

picture of Selenium Dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Se1 Cl3 100.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability