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

using model chemistry: CCSD/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 CCSD/Def2TZVPP
 hartrees
Energy at 0K-3319.541384
Energy at 298.15K 
HF Energy-3318.865499
Nuclear repulsion energy330.306500
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/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 438 438 10.13      
2 A1 166 166 0.71      
3 B2 425 425 46.59      

Unscaled Zero Point Vibrational Energy (zpe) 514.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 514.1 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 CCSD/Def2TZVPP
ABC
0.23893 0.08786 0.06424

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.688
Cl2 0.000 1.656 -0.688
Cl3 0.000 -1.656 -0.688

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.15292.1529
Cl22.15293.3126
Cl32.15293.3126

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 100.588
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability