return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-3319.193079
Energy at 298.15K 
HF Energy-3318.802215
Nuclear repulsion energy326.703996
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 MP2/6-311G**
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 423 402 11.03 19.10 0.14 0.24
2 A1 165 157 0.95 7.70 0.65 0.79
3 B2 409 389 52.54 12.51 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 498.6 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 473.7 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 MP2/6-311G**
ABC
0.23509 0.08569 0.06280

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.693
Cl2 0.000 1.677 -0.693
Cl3 0.000 -1.677 -0.693

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.17612.1761
Cl22.17613.3543
Cl32.17613.3543

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 100.836
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability