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

using model chemistry: MP3=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/TZVP
 hartrees
Energy at 0K-2550.209674
Energy at 298.15K-2550.208755
HF Energy-2549.499494
Nuclear repulsion energy194.067180
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 MP3=FULL/TZVP
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 1047 978 18.62      
2 A1 380 355 35.89      
3 B2 1093 1021 135.98      

Unscaled Zero Point Vibrational Energy (zpe) 1260.2 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 1176.6 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 MP3=FULL/TZVP
ABC
0.98071 0.29808 0.22860

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.278
O2 0.000 1.330 -0.590
O3 0.000 -1.330 -0.590

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.58751.5875
O21.58752.6592
O31.58752.6592

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 113.760
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability