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

using model chemistry: CCSD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-311+G(3df,2p)
 hartrees
Energy at 0K-3319.397520
Energy at 298.15K 
HF Energy-3318.832664
Nuclear repulsion energy330.157721
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/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 435 411 9.43      
2 A1 166 157 0.74      
3 B2 421 397 45.90      

Unscaled Zero Point Vibrational Energy (zpe) 511.5 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 482.4 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/6-311+G(3df,2p)
ABC
0.23762 0.08800 0.06422

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.690
Cl2 0.000 1.655 -0.690
Cl3 0.000 -1.655 -0.690

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.15432.1543
Cl22.15433.3100
Cl32.15433.3100

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 100.388
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability