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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-3303.213295
Energy at 298.15K 
HF Energy-3303.062457
Nuclear repulsion energy301.241986
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 MP2/3-21G
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 352 336 4.80 17.58 0.15 0.26
2 A1 120 115 1.58 11.85 0.70 0.82
3 B2 351 335 18.99 13.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 411.6 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 392.9 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 MP2/3-21G
ABC
0.19804 0.07322 0.05346

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.755
Cl2 0.000 1.814 -0.755
Cl3 0.000 -1.814 -0.755

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.36102.3610
Cl22.36103.6288
Cl32.36103.6288

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 100.436
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability