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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-3392.293920
Energy at 298.15K-3392.292889
HF Energy-3391.549031
Nuclear repulsion energy465.007718
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 MP2/6-31G(2df,p)
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' 1121 1059 75.43      
2 A' 409 387 63.66      
3 A' 282 267 6.18      
4 A' 159 150 0.43      
5 A" 379 358 124.39      
6 A" 244 230 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 1297.3 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 1225.3 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 MP2/6-31G(2df,p)
ABC
0.12435 0.08191 0.05621

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.152 0.582 0.000
O2 -1.290 1.249 0.000
Cl3 0.152 -0.876 1.627
Cl4 0.152 -0.876 -1.627

Atom - Atom Distances (Å)
  Se1 O2 Cl3 Cl4
Se11.58832.18452.1845
O21.58833.03993.0399
Cl32.18453.03993.2534
Cl42.18453.03993.2534

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 106.284 O2 Se1 Cl4 106.284
Cl3 Se1 Cl4 96.258
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability