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

using model chemistry: MP4=FULL/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-2550.643678
Energy at 298.15K-2550.642619
HF Energy-2549.471274
Nuclear repulsion energy187.264516
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 MP4=FULL/6-311+G(3df,2p)
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 814 814        
2 A1 334 334        
3 B2 893 893        

Unscaled Zero Point Vibrational Energy (zpe) 1020.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1020.6 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 MP4=FULL/6-311+G(3df,2p)
ABC
0.94052 0.27446 0.21246

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.283
O2 0.000 1.386 -0.602
O3 0.000 -1.386 -0.602

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.64461.6446
O21.64462.7713
O31.64462.7713

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 114.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability