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

using model chemistry: MP3=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-2550.012894
Energy at 298.15K-2550.011970
HF Energy-2549.443792
Nuclear repulsion energy191.310205
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 MP3=FULL/aug-cc-pVDZ
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 1025 1025 15.14      
2 A1 381 381 30.06      
3 B2 1070 1070 138.54      

Unscaled Zero Point Vibrational Energy (zpe) 1237.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1237.9 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 MP3=FULL/aug-cc-pVDZ
ABC
0.96789 0.28796 0.22193

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.279
O2 0.000 1.353 -0.594
O3 0.000 -1.353 -0.594

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.61011.6101
O21.61012.7056
O31.61012.7056

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 114.320
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability