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

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-3392.022527
Energy at 298.15K-3392.021529
HF Energy-3391.368980
Nuclear repulsion energy462.310015
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 MP3=FULL/6-31+G**
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 1064 991 155.73      
2 A 415 386 57.30      
3 A 391 364 114.18      
4 A 285 266 10.78      
5 A 251 234 1.51      
6 A 167 156 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 1286.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1198.5 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 MP3=FULL/6-31+G**
ABC
0.12390 0.08031 0.05569

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.110 0.320 0.000
O2 -0.937 1.631 0.000
Cl3 0.110 -0.704 1.842
Cl4 0.110 -0.704 -1.842

Atom - Atom Distances (Å)
  Se1 O2 Cl3 Cl4
Se11.67822.10682.1068
O21.67823.15263.1526
Cl32.10683.15263.6832
Cl42.10683.15263.6832

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 112.305 O2 Se1 Cl4 112.305
Cl3 Se1 Cl4 121.881
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability