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

using model chemistry: MP2/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 MP2/cc-pVTZ
 hartrees
Energy at 0K-2550.294455
Energy at 298.15K-2550.293483
HF Energy-2549.561308
Nuclear repulsion energy190.176069
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 MP2/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 936 889 2.44      
2 A1 360 342 19.76      
3 B2 1011 960 38.19      

Unscaled Zero Point Vibrational Energy (zpe) 1153.7 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 1095.5 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 MP2/cc-pVTZ
ABC
0.96775 0.28330 0.21915

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.278
O2 0.000 1.370 -0.591
O3 0.000 -1.370 -0.591

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.62171.6217
O21.62172.7391
O31.62172.7391

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 115.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability