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

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-2549.907256
Energy at 298.15K-2549.906350
HF Energy-2549.432173
Nuclear repulsion energy194.136191
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 CID/6-311G*
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 1041 967 17.86      
2 A1 397 369 39.92      
3 B2 1094 1016 117.32      

Unscaled Zero Point Vibrational Energy (zpe) 1266.1 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 1176.3 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 CID/6-311G*
ABC
1.02334 0.29363 0.22816

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.272
O2 0.000 1.340 -0.577
O3 0.000 -1.340 -0.577

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.58611.5861
O21.58612.6793
O31.58612.6793

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 115.261
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability