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

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-2547.676305
Energy at 298.15K-2547.675380
HF Energy-2547.174244
Nuclear repulsion energy190.856614
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 CCD/6-31G**
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 1023 959 9.61      
2 A1 384 360 30.71      
3 B2 1089 1021 71.84      

Unscaled Zero Point Vibrational Energy (zpe) 1247.7 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 1169.9 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 CCD/6-31G**
ABC
0.97565 0.28523 0.22071

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.278
O2 0.000 1.359 -0.591
O3 0.000 -1.359 -0.591

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.61361.6136
O21.61362.7185
O31.61362.7185

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 114.776
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability