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

using model chemistry: CISD/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/cc-pV(T+d)Z
 hartrees
Energy at 0K-3319.463582
Energy at 298.15K 
HF Energy-3318.928561
Nuclear repulsion energy332.438263
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 CISD/cc-pV(T+d)Z
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 455 455 12.73      
2 A1 174 174 0.89      
3 B2 441 441 53.03      

Unscaled Zero Point Vibrational Energy (zpe) 534.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 534.6 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 CISD/cc-pV(T+d)Z
ABC
0.24168 0.08907 0.06508

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.684
Cl2 0.000 1.645 -0.684
Cl3 0.000 -1.645 -0.684

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.13922.1392
Cl22.13923.2901
Cl32.13923.2901

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 100.526
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability