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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G2
 hartrees
Energy at 0K-3394.594523
Energy at 298.15K-3394.593863
HF Energy-3391.338152
Nuclear repulsion energy467.171480
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 HF/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' 1089 1026 132.89      
2 A' 444 418 71.90      
3 A' 306 288 14.33      
4 A' 187 176 1.12      
5 A" 421 397 140.48      
6 A" 275 259 1.63      

Unscaled Zero Point Vibrational Energy (zpe) 1360.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1282.0 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/6-31G*
ABC
0.12069 0.07864 0.05427

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.155 0.595 0.000
O2 -1.314 1.252 0.000
Cl3 0.155 -0.889 1.660
Cl4 0.155 -0.889 -1.660

Atom - Atom Distances (Å)
  Se1 O2 Cl3 Cl4
Se11.60882.22662.2266
O21.60883.08173.0817
Cl32.22663.08173.3194
Cl42.22663.08173.3194

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 104.711 O2 Se1 Cl4 104.711
Cl3 Se1 Cl4 96.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability