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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-311G*
 hartrees
Energy at 0K-2551.513153
Energy at 298.15K 
HF Energy-2551.187715
Nuclear repulsion energy188.319720
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/6-311G*
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 865 865 4.64      
2 A1 347 347 24.32      
3 B2 920 920 57.46      

Unscaled Zero Point Vibrational Energy (zpe) 1066.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1066.0 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/6-311G*
ABC
0.96844 0.27573 0.21462

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.279
O2 0.000 1.382 -0.594
O3 0.000 -1.382 -0.594

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.63501.6350
O21.63502.7649
O31.63502.7649

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 115.463
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability