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

using model chemistry: CCD/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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-2550.285677
Energy at 298.15K-2550.284771
HF Energy-2549.573174
Nuclear repulsion energy193.757645
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 CCD/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 1045 1000 12.80      
2 A1 393 376 28.69      
3 B2 1093 1046 126.87      

Unscaled Zero Point Vibrational Energy (zpe) 1265.2 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 1210.8 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 CCD/aug-cc-pVTZ
ABC
0.98284 0.29651 0.22779

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.277
O2 0.000 1.333 -0.589
O3 0.000 -1.333 -0.589

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.59001.5900
O21.59002.6662
O31.59002.6662

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 113.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability