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

using model chemistry: CCD/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-2550.005430
Energy at 298.15K-2550.004485
HF Energy-2549.442138
Nuclear repulsion energy190.087240
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/aug-cc-pVDZ
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 986 951 11.70      
2 A1 372 358 27.65      
3 B2 1036 999 118.44      

Unscaled Zero Point Vibrational Energy (zpe) 1196.6 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 1154.1 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/aug-cc-pVDZ
ABC
0.96576 0.28316 0.21896

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.280
O2 0.000 1.364 -0.594
O3 0.000 -1.364 -0.594

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.62021.6202
O21.62022.7284
O31.62022.7284

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 114.701
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability