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

using model chemistry: CCD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/Def2TZVPP
 hartrees
Energy at 0K-3319.536936
Energy at 298.15K 
HF Energy-3318.865531
Nuclear repulsion energy330.694587
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 CCD/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 A1 441 441 10.33      
2 A1 167 167 0.74      
3 B2 428 428 45.95      

Unscaled Zero Point Vibrational Energy (zpe) 518.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 518.2 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 CCD/Def2TZVPP
ABC
0.23908 0.08815 0.06440

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.687
Cl2 0.000 1.654 -0.687
Cl3 0.000 -1.654 -0.687

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.15062.1506
Cl22.15063.3072
Cl32.15063.3072

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 100.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability