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

using model chemistry: MP4=FULL/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 MP4=FULL/3-21G
 hartrees
Energy at 0K-2537.648958
Energy at 298.15K-2537.647957
HF Energy-2537.198379
Nuclear repulsion energy178.328435
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 MP4=FULL/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 864 846        
2 A1 333 326        
3 B2 1177 1152        

Unscaled Zero Point Vibrational Energy (zpe) 1186.7 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 1161.5 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 MP4=FULL/3-21G
ABC
0.86267 0.24785 0.19253

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.296
O2 0.000 1.458 -0.629
O3 0.000 -1.458 -0.629

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.72671.7267
O21.72672.9163
O31.72672.9163

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 115.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability