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All results from a given calculation for SeO3 (selenium trioxide)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-2625.563369
Energy at 298.15K-2625.558372
HF Energy-2621.916618
Nuclear repulsion energy312.605170
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 CBS-Q
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' 1027 1027 0.00      
2 A2" 334 334 54.45      
3 E' 1138 1138 114.33      
3 E' 1138 1138 114.33      
4 E' 392 392 48.05      
4 E' 392 392 48.05      

Unscaled Zero Point Vibrational Energy (zpe) 2210.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2210.7 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 CBS-Q
ABC
0.26814 0.26814 0.13407

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.000
O2 0.000 1.564 0.000
O3 1.355 -0.782 0.000
O4 -1.355 -0.782 0.000

Atom - Atom Distances (Å)
  Se1 O2 O3 O4
Se11.56421.56421.5642
O21.56422.70932.7093
O31.56422.70932.7093
O41.56422.70932.7093

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