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

using model chemistry: B2PLYP=FULLultrafine/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=FULLultrafine/6-31G
 hartrees
Energy at 0K-2548.803307
Energy at 298.15K 
HF Energy-2548.633734
Nuclear repulsion energy178.262802
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=FULLultrafine/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 748 748 0.00      
2 A1 302 302 22.14      
3 B2 802 802 4.87      

Unscaled Zero Point Vibrational Energy (zpe) 926.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 926.1 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=FULLultrafine/6-31G
ABC
0.82675 0.25159 0.19289

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.302
O2 0.000 1.447 -0.642
O3 0.000 -1.447 -0.642

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.72831.7283
O21.72832.8945
O31.72832.8945

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 113.728
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability