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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-3377.750712
Energy at 298.15K-3377.749101
HF Energy-3377.408910
Nuclear repulsion energy413.668773
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 MP2/3-21G
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' 1190 1136 24.49      
2 A' 278 265 29.41      
3 A' 207 198 9.63      
4 A' 75 71 1.66      
5 A" 266 254 75.25      
6 A" 198 189 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 1106.9 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1056.5 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 MP2/3-21G
ABC
0.10167 0.06159 0.04241

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.152 0.656 0.000
O2 -1.290 1.429 0.000
Cl3 0.152 -0.992 1.901
Cl4 0.152 -0.992 -1.901

Atom - Atom Distances (Å)
  Se1 O2 Cl3 Cl4
Se11.63592.51622.5162
O21.63593.39943.3994
Cl32.51623.39943.8016
Cl42.51623.39943.8016

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 108.032 O2 Se1 Cl4 108.032
Cl3 Se1 Cl4 98.124
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability