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

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-3391.282016
Energy at 298.15K-3391.280653
HF Energy-3390.995576
Nuclear repulsion energy431.308510
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 CISD/6-31G
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' 907 851 76.85      
2 A' 333 312 33.25      
3 A' 223 209 12.27      
4 A' 142 133 1.35      
5 A" 319 300 67.58      
6 A" 217 204 0.54      

Unscaled Zero Point Vibrational Energy (zpe) 1070.5 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1003.9 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 CISD/6-31G
ABC
0.10704 0.06962 0.04860

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.165 0.662 0.000
O2 -1.406 1.223 0.000
Cl3 0.165 -0.950 1.756
Cl4 0.165 -0.950 -1.756

Atom - Atom Distances (Å)
  Se1 O2 Cl3 Cl4
Se11.66912.38362.3836
O21.66913.20593.2059
Cl32.38363.20593.5128
Cl42.38363.20593.5128

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 103.148 O2 Se1 Cl4 103.148
Cl3 Se1 Cl4 94.929
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability