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

using model chemistry: CISD/daug-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 CISD/daug-cc-pVTZ
 hartrees
Energy at 0K-2550.206787
Energy at 298.15K-2550.205908
HF Energy-2549.575329
Nuclear repulsion energy195.504655
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 CISD/daug-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 1093 1093 17.95      
2 A1 412 412 33.65      
3 B2 1136 1136 157.07      

Unscaled Zero Point Vibrational Energy (zpe) 1320.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1320.3 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 CISD/daug-cc-pVTZ
ABC
1.00058 0.30189 0.23192

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.275
O2 0.000 1.321 -0.584
O3 0.000 -1.321 -0.584

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.57581.5758
O21.57582.6424
O31.57582.6424

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 113.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability