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

using model chemistry: CCD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-2549.967286
Energy at 298.15K-2549.966350
HF Energy-2549.430322
Nuclear repulsion energy192.434011
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/6-311G*
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 995 950 12.59      
2 A1 381 364 34.43      
3 B2 1055 1007 87.68      

Unscaled Zero Point Vibrational Energy (zpe) 1215.3 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1160.7 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/6-311G*
ABC
1.01061 0.28797 0.22411

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.273
O2 0.000 1.353 -0.581
O3 0.000 -1.353 -0.581

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.60001.6000
O21.60002.7055
O31.60002.7055

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 115.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability