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

using model chemistry: MP2/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-54.278754
Energy at 298.15K-54.277096
HF Energy-53.989208
Nuclear repulsion energy49.486496
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/CEP-31G
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' 1082 1045 196.51      
2 A' 266 257 41.84      
3 A' 207 200 12.34      
4 A' 91 88 1.09      
5 A" 253 245 77.29      
6 A" 181 175 5.46      

Unscaled Zero Point Vibrational Energy (zpe) 1040.4 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1005.4 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/CEP-31G
ABC
0.10256 0.06298 0.04357

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.157 0.655 0.000
O2 -1.332 1.388 0.000
Cl3 0.157 -0.982 1.872
Cl4 0.157 -0.982 -1.872

Atom - Atom Distances (Å)
  Se1 O2 Cl3 Cl4
Se11.65892.48702.4870
O21.65893.36673.3667
Cl32.48703.36673.7440
Cl42.48703.36673.7440

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 106.895 O2 Se1 Cl4 106.895
Cl3 Se1 Cl4 97.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability