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 SeO3 (selenium trioxide)

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-2622.688137
Energy at 298.15K-2622.687953
HF Energy-2621.996352
Nuclear repulsion energy306.888056
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 CCD/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 A1' 979 923 0.00      
2 A2" 299 282 31.53      
3 E' 1097 1034 108.95      
3 E' 1097 1034 108.95      
4 E' 362 341 32.98      
4 E' 361 341 32.98      

Unscaled Zero Point Vibrational Energy (zpe) 2097.8 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1976.7 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 CCD/6-31+G**
ABC
0.27508 0.27508 0.13754

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.000
O2 0.000 1.598 0.000
O3 1.384 -0.799 0.000
O4 -1.384 -0.799 0.000

Atom - Atom Distances (Å)
  Se1 O2 O3 O4
Se11.59821.59821.5982
O21.59822.76822.7682
O31.59822.76822.7682
O41.59822.76822.7682

picture of selenium trioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Se1 O3 120.000 O2 Se1 O4 120.000
O3 Se1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability