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

using model chemistry: CISD/3-21G

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/3-21G
 hartrees
Energy at 0K-3377.709489
Energy at 298.15K-3377.708048
HF Energy-3377.416170
Nuclear repulsion energy425.598624
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/3-21G
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' 1017 957 58.63      
2 A' 325 306 28.36      
3 A' 225 212 15.22      
4 A' 108 102 1.75      
5 A" 311 292 69.25      
6 A" 194 183 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 1089.8 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 1025.8 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/3-21G
ABC
0.10396 0.06771 0.04587

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.154 0.651 0.000
O2 -1.310 1.386 0.000
Cl3 0.154 -0.977 1.802
Cl4 0.154 -0.977 -1.802

Atom - Atom Distances (Å)
  Se1 O2 Cl3 Cl4
Se11.63832.42872.4287
O21.63833.31323.3132
Cl32.42873.31323.6044
Cl42.42873.31323.6044

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 107.510 O2 Se1 Cl4 107.510
Cl3 Se1 Cl4 95.808
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability