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

using model chemistry: CCSD(T)/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 CCSD(T)/6-311G*
 hartrees
Energy at 0K-2550.009680
Energy at 298.15K-2550.008670
HF Energy-2549.424579
Nuclear repulsion energy189.180178
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 CCSD(T)/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 885 852        
2 A1 353 340        
3 B2 942 907        

Unscaled Zero Point Vibrational Energy (zpe) 1090.0 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 1049.3 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 CCSD(T)/6-311G*
ABC
0.97939 0.27804 0.21656

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.278
O2 0.000 1.377 -0.590
O3 0.000 -1.377 -0.590

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.62751.6275
O21.62752.7534
O31.62752.7534

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 115.537
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability