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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-2551.604584
Energy at 298.15K-2551.603597
HF Energy-2551.320366
Nuclear repulsion energy190.023608
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/aug-cc-pVTZ
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 917 880 5.74      
2 A1 358 343 21.27      
3 B2 967 928 89.42      

Unscaled Zero Point Vibrational Energy (zpe) 1120.8 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1075.3 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 B2PLYP=FULL/aug-cc-pVTZ
ABC
0.95088 0.28456 0.21902

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.282
O2 0.000 1.361 -0.599
O3 0.000 -1.361 -0.599

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.62111.6211
O21.62112.7217
O31.62112.7217

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 114.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability