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

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-2550.424430
Energy at 298.15K-2550.423431
HF Energy-2549.569031
Nuclear repulsion energy191.238579
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 QCISD(T)=FULL/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 939 939        
2 A1 338 338        
3 B2 993 993        

Unscaled Zero Point Vibrational Energy (zpe) 1134.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1134.9 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 QCISD(T)=FULL/aug-cc-pVTZ
ABC
0.95277 0.28940 0.22198

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.282
O2 0.000 1.349 -0.598
O3 0.000 -1.349 -0.598

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.61101.6110
O21.61102.6988
O31.61102.6988

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 113.777
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability