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

using model chemistry: CCSD/daug-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 CCSD/daug-cc-pVTZ
 hartrees
Energy at 0K-3319.573102
Energy at 298.15K 
HF Energy-3318.929158
Nuclear repulsion energy330.001805
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/daug-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 435 435 9.40      
2 A1 165 165 0.72      
3 B2 422 422 44.98      

Unscaled Zero Point Vibrational Energy (zpe) 511.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 511.1 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/daug-cc-pVTZ
ABC
0.23609 0.08818 0.06420

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.692
Cl2 0.000 1.653 -0.692
Cl3 0.000 -1.653 -0.692

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.15592.1559
Cl22.15593.3066
Cl32.15593.3066

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 100.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability