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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-3394.401851
Energy at 298.15K-3394.400684
HF Energy-3393.672859
Nuclear repulsion energy455.759646
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/TZVP
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' 1070 1014 111.52      
2 A' 373 353 68.62      
3 A' 263 250 9.05      
4 A' 149 141 0.63      
5 A" 344 326 128.51      
6 A" 228 216 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 1213.4 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 1150.2 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/TZVP
ABC
0.11999 0.07813 0.05364

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.152 0.596 0.000
O2 -1.294 1.273 0.000
Cl3 0.152 -0.896 1.669
Cl4 0.152 -0.896 -1.669

Atom - Atom Distances (Å)
  Se1 O2 Cl3 Cl4
Se11.59652.23852.2385
O21.59653.09493.0949
Cl32.23853.09493.3376
Cl42.23853.09493.3376

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 106.405 O2 Se1 Cl4 106.405
Cl3 Se1 Cl4 96.401
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability