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All results from a given calculation for SeO2 (Selenium dioxide)

using model chemistry: CCD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/3-21G
 hartrees
Energy at 0K-2537.556639
Energy at 298.15K-2537.555680
HF Energy-2537.216127
Nuclear repulsion energy185.809555
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/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 939 913 0.20      
2 A1 368 358 29.86      
3 B2 1065 1035 1.92      

Unscaled Zero Point Vibrational Energy (zpe) 1185.8 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 1153.0 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 CCD/3-21G
ABC
0.85025 0.27944 0.21032

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.298
O2 0.000 1.373 -0.633
O3 0.000 -1.373 -0.633

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.65941.6594
O21.65942.7465
O31.65942.7465

picture of Selenium dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Se1 O3 111.694
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability