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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-3391.847760
Energy at 298.15K-3391.846800
HF Energy-3391.337559
Nuclear repulsion energy463.047225
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' 1078 998 111.12      
2 A' 426 395 63.64      
3 A' 289 267 11.52      
4 A' 175 162 0.93      
5 A" 401 372 127.36      
6 A" 260 240 1.16      

Unscaled Zero Point Vibrational Energy (zpe) 1313.8 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1216.3 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 CISD/6-31G*
ABC
0.12446 0.08045 0.05599

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 0.155 0.588 0.000
O2 -1.316 1.209 0.000
Cl3 0.155 -0.873 1.638
Cl4 0.155 -0.873 -1.638

Atom - Atom Distances (Å)
  Se1 O2 Cl3 Cl4
Se11.59642.19502.1950
O21.59643.02993.0299
Cl32.19503.02993.2756
Cl42.19503.02993.2756

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 105.001 O2 Se1 Cl4 105.001
Cl3 Se1 Cl4 96.516
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability