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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-3319.765504
Energy at 298.15K-3319.760533
HF Energy-3316.519647
Nuclear repulsion energy329.377886
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 CBS-Q
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 462 462 16.96 31.66 0.14 0.24
2 A1 184 184 1.35 6.10 0.66 0.79
3 B2 450 450 59.47 19.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 547.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 547.8 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 CBS-Q
ABC
0.23544 0.08597 0.06297

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.693
Cl2 0.000 1.656 -0.693
Cl3 0.000 -1.656 -0.693

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.16002.1600
Cl22.16003.3124
Cl32.16003.3124

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 100.127
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability