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

using model chemistry: B2PLYP=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-2539.390588
Energy at 298.15K-2539.389544
HF Energy-2539.220650
Nuclear repulsion energy184.243154
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/3-21G*
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 874 874 0.27      
2 A1 324 324 18.79      
3 B2 955 955 16.28      

Unscaled Zero Point Vibrational Energy (zpe) 1076.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1076.4 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 B2PLYP=FULL/3-21G*
ABC
0.91757 0.26490 0.20556

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.287
O2 0.000 1.410 -0.610
O3 0.000 -1.410 -0.610

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.67141.6714
O21.67142.8208
O31.67142.8208

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 115.102
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability