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

using model chemistry: QCISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at QCISD/3-21G*
 hartrees
Energy at 0K-2612.383940
Energy at 298.15K-2612.383519
HF Energy-2611.837163
Nuclear repulsion energy298.392284
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 QCISD/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 A1' 868 835 0.00      
2 A2" 251 241 19.89      
3 E' 999 960 26.13      
3 E' 999 960 26.13      
4 E' 310 298 23.87      
4 E' 310 298 23.87      

Unscaled Zero Point Vibrational Energy (zpe) 1868.4 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1795.7 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 QCISD/3-21G*
ABC
0.26006 0.26006 0.13003

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.000
O2 0.000 1.644 0.000
O3 1.423 -0.822 0.000
O4 -1.423 -0.822 0.000

Atom - Atom Distances (Å)
  Se1 O2 O3 O4
Se11.64371.64371.6437
O21.64372.84702.8470
O31.64372.84702.8470
O41.64372.84702.8470

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