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

using model chemistry: QCISD/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 QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-2550.022391
Energy at 298.15K-2550.021403
HF Energy-2549.439227
Nuclear repulsion energy188.447935
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/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 924 895 7.74      
2 A1 356 345 23.68      
3 B2 962 932 105.89      

Unscaled Zero Point Vibrational Energy (zpe) 1121.0 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 1085.9 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/aug-cc-pVDZ
ABC
0.94686 0.27855 0.21523

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.282
O2 0.000 1.375 -0.600
O3 0.000 -1.375 -0.600

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.63441.6344
O21.63442.7509
O31.63442.7509

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 114.613
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability