return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-3394.243560
Energy at 298.15K-3394.242373
HF Energy-3393.604014
Nuclear repulsion energy453.879452
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=FULL/cc-pVDZ
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' 1091 1037 85.54      
2 A' 369 350 64.43      
3 A' 263 250 9.26      
4 A' 146 139 0.75      
5 A" 337 320 124.85      
6 A" 225 214 0.56      

Unscaled Zero Point Vibrational Energy (zpe) 1215.2 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 1154.9 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 MP2=FULL/cc-pVDZ
ABC
0.11786 0.07823 0.05314

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.152 0.598 0.000
O2 -1.289 1.307 0.000
Cl3 0.152 -0.905 1.669
Cl4 0.152 -0.905 -1.669

Atom - Atom Distances (Å)
  Se1 O2 Cl3 Cl4
Se11.60522.24642.2464
O21.60523.12313.1231
Cl32.24643.12313.3382
Cl42.24643.12313.3382

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 107.184 O2 Se1 Cl4 107.184
Cl3 Se1 Cl4 95.977
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability