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

using model chemistry: CCD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-3316.932607
Energy at 298.15K 
HF Energy-3316.532688
Nuclear repulsion energy326.325063
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/6-31G**
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 435 408 9.85      
2 A1 169 158 1.01      
3 B2 426 399 41.47      

Unscaled Zero Point Vibrational Energy (zpe) 514.6 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 482.5 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/6-31G**
ABC
0.23168 0.08606 0.06275

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.698
Cl2 0.000 1.674 -0.698
Cl3 0.000 -1.674 -0.698

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.17982.1798
Cl22.17983.3471
Cl32.17983.3471

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 100.303
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability