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

using model chemistry: CCD/STO-3G

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/STO-3G
 hartrees
Energy at 0K-2521.213115
Energy at 298.15K-2521.212085
HF Energy-2520.993453
Nuclear repulsion energy178.907081
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/STO-3G
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 907 907 25.35      
2 A1 345 345 4.16      
3 B2 1431 1431 209.26      

Unscaled Zero Point Vibrational Energy (zpe) 1341.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1341.6 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/STO-3G
ABC
0.58000 0.30400 0.19946

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.361
O2 0.000 1.317 -0.767
O3 0.000 -1.317 -0.767

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.73371.7337
O21.73372.6332
O31.73372.6332

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 98.826
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability