return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-3319.553207
Energy at 298.15K 
HF Energy-3318.926865
Nuclear repulsion energy329.585366
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/cc-pVTZ
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 434 415 10.26      
2 A1 165 158 0.77      
3 B2 422 403 47.31      

Unscaled Zero Point Vibrational Energy (zpe) 510.4 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 487.7 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/cc-pVTZ
ABC
0.23793 0.08747 0.06396

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.689
Cl2 0.000 1.660 -0.689
Cl3 0.000 -1.660 -0.689

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.15762.1576
Cl22.15763.3200
Cl32.15763.3200

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 100.596
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability