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

using model chemistry: MP3=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-2548.100880
Energy at 298.15K-2548.100008
HF Energy-2547.393486
Nuclear repulsion energy195.518681
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/6-31G(2df,p)
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 1120 1120 13.79      
2 A1 410 410 29.92      
3 B2 1176 1176 108.43      

Unscaled Zero Point Vibrational Energy (zpe) 1353.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1353.1 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/6-31G(2df,p)
ABC
1.01193 0.30066 0.23179

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.273
O2 0.000 1.324 -0.581
O3 0.000 -1.324 -0.581

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.57541.5754
O21.57542.6478
O31.57542.6478

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 114.355
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability