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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-2549.998056
Energy at 298.15K-2549.997051
HF Energy-2549.422703
Nuclear repulsion energy188.364775
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 MP2/6-311G**
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 889 845 2.62      
2 A1 348 331 23.23      
3 B2 972 924 21.07      

Unscaled Zero Point Vibrational Energy (zpe) 1104.4 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 1049.4 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 MP2/6-311G**
ABC
0.98741 0.27399 0.21448

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.277
O2 0.000 1.387 -0.588
O3 0.000 -1.387 -0.588

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.63421.6342
O21.63422.7737
O31.63422.7737

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 116.126
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability