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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-2549.159306
Energy at 298.15K-2549.158302
HF Energy-2548.956182
Nuclear repulsion energy187.691401
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 B2PLYP=FULL/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 904 904 3.32      
2 A1 352 352 21.97      
3 B2 965 965 49.20      

Unscaled Zero Point Vibrational Energy (zpe) 1109.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1109.9 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 B2PLYP=FULL/6-31G**
ABC
0.94208 0.27601 0.21347

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.283
O2 0.000 1.382 -0.602
O3 0.000 -1.382 -0.602

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.64091.6409
O21.64092.7635
O31.64092.7635

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 114.720
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability