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

using model chemistry: CCSD=FULL/aug-cc-pVTZ

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=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-2550.376621
Energy at 298.15K-2550.375707
HF Energy-2549.573110
Nuclear repulsion energy193.715985
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=FULL/aug-cc-pVTZ
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 1031 981 11.57      
2 A1 390 370 27.59      
3 B2 1075 1022 121.23      

Unscaled Zero Point Vibrational Energy (zpe) 1247.8 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1186.7 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=FULL/aug-cc-pVTZ
ABC
0.97848 0.29685 0.22775

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.278
O2 0.000 1.332 -0.591
O3 0.000 -1.332 -0.591

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.59041.5904
O21.59042.6648
O31.59042.6648

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 113.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability