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

using model chemistry: MP3=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-2550.539132
Energy at 298.15K-2550.538244
HF Energy-2549.487251
Nuclear repulsion energy195.015008
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/6-311+G(3df,2p)
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 1080 1080 16.93      
2 A1 403 403 31.64      
3 B2 1124 1124 147.16      

Unscaled Zero Point Vibrational Energy (zpe) 1303.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1303.8 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/6-311+G(3df,2p)
ABC
0.99502 0.30045 0.23077

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.276
O2 0.000 1.324 -0.586
O3 0.000 -1.324 -0.586

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.57971.5797
O21.57972.6487
O31.57972.6487

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 113.932
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability