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

using model chemistry: MP2=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 MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-2550.407803
Energy at 298.15K-2550.406828
HF Energy-2549.567554
Nuclear repulsion energy190.515891
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 MP2=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 938 893 3.46      
2 A1 358 341 19.45      
3 B2 1004 955 57.51      

Unscaled Zero Point Vibrational Energy (zpe) 1150.1 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 1094.2 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 MP2=FULL/aug-cc-pVTZ
ABC
0.95673 0.28593 0.22014

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.281
O2 0.000 1.358 -0.597
O3 0.000 -1.358 -0.597

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.61691.6169
O21.61692.7151
O31.61692.7151

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 114.201
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability