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

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-2548.011306
Energy at 298.15K-2548.010385
HF Energy-2547.389860
Nuclear repulsion energy192.865989
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/6-31G(2df,p)
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 1022 969 7.32      
2 A1 387 367 24.98      
3 B2 1077 1021 81.74      

Unscaled Zero Point Vibrational Energy (zpe) 1243.3 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 1177.9 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/6-31G(2df,p)
ABC
0.99027 0.29193 0.22546

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.275
O2 0.000 1.351 -0.585
O3 0.000 -1.351 -0.585

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.60181.6018
O21.60182.7025
O31.60182.7025

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 115.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability