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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-2547.723182
Energy at 298.15K-2547.722246
HF Energy-2547.214152
Nuclear repulsion energy191.067127
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/6-31+G**
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 1018 959 14.02      
2 A1 375 354 32.75      
3 B2 1069 1008 121.90      

Unscaled Zero Point Vibrational Energy (zpe) 1231.1 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1160.1 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/6-31+G**
ABC
0.99389 0.28414 0.22097

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.276
O2 0.000 1.362 -0.586
O3 0.000 -1.362 -0.586

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.61151.6115
O21.61152.7237
O31.61152.7237

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 115.356
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability