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: HSEh1PBE/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 HSEh1PBE/3-21G
 hartrees
Energy at 0K-3380.273863
Energy at 298.15K-3380.272412
HF Energy-3380.273863
Nuclear repulsion energy427.434952
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 HSEh1PBE/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' 993 956 40.62      
2 A' 327 315 26.35      
3 A' 221 213 11.65      
4 A' 99 95 1.84      
5 A" 313 302 69.51      
6 A" 202 194 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 1077.1 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 1037.6 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 HSEh1PBE/3-21G
ABC
0.10702 0.06742 0.04626

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.154 0.633 0.000
O2 -1.313 1.381 0.000
Cl3 0.154 -0.958 1.807
Cl4 0.154 -0.958 -1.807

Atom - Atom Distances (Å)
  Se1 O2 Cl3 Cl4
Se11.64702.40732.4073
O21.64703.29983.2998
Cl32.40733.29983.6149
Cl42.40733.29983.6149

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 107.475 O2 Se1 Cl4 107.475
Cl3 Se1 Cl4 97.324
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability