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

using model chemistry: CCSD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-2550.280873
Energy at 298.15K-2550.279953
HF Energy-2549.530686
Nuclear repulsion energy193.052572
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/Def2TZVPP
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 1017 1017 10.68      
2 A1 390 390 28.01      
3 B2 1062 1062 108.68      

Unscaled Zero Point Vibrational Energy (zpe) 1234.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1234.0 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/Def2TZVPP
ABC
0.97378 0.29458 0.22617

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.279
O2 0.000 1.337 -0.592
O3 0.000 -1.337 -0.592

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.59581.5958
O21.59582.6750
O31.59582.6750

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 113.884
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability