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

using model chemistry: CISD/6-31G

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/6-31G
 hartrees
Energy at 0K-2547.158260
Energy at 298.15K-2547.157244
HF Energy-2546.832360
Nuclear repulsion energy183.641416
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/6-31G
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 887 832 1.22      
2 A1 344 322 36.64      
3 B2 964 904 30.47      

Unscaled Zero Point Vibrational Energy (zpe) 1097.2 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1029.0 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/6-31G
ABC
0.84558 0.27095 0.20520

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.299
O2 0.000 1.395 -0.635
O3 0.000 -1.395 -0.635

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.67861.6786
O21.67862.7892
O31.67862.7892

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 112.368
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability