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All results from a given calculation for SeOCl2 (selenium oxychloride)

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 CS 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-3394.238721
Energy at 298.15K-3394.237552
HF Energy-3393.615514
Nuclear repulsion energy455.191520
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 A 1075 1022 95.18      
2 A 371 352 68.78      
3 A 340 323 136.35      
4 A 265 252 9.16      
5 A 231 220 0.57      
6 A 152 144 0.71      

Unscaled Zero Point Vibrational Energy (zpe) 1217.3 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 1156.8 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 MP2/6-311G*
ABC
0.11913 0.07823 0.05348

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.106 0.305 0.000
O2 -0.904 1.624 0.000
Cl3 0.106 -0.687 1.861
Cl4 0.106 -0.687 -1.861

Atom - Atom Distances (Å)
  Se1 O2 Cl3 Cl4
Se11.66122.10812.1081
O21.66123.13343.1334
Cl32.10813.13343.7212
Cl42.10813.13343.7212

picture of selenium oxychloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Se1 Cl3 111.919 O2 Se1 Cl4 111.919
Cl3 Se1 Cl4 123.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability