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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-2547.186735
Energy at 298.15K-2547.185719
HF Energy-2546.831452
Nuclear repulsion energy182.924666
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/6-31G
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 882 847 0.77      
2 A1 339 325 33.50      
3 B2 1004 963 20.34      

Unscaled Zero Point Vibrational Energy (zpe) 1112.3 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 1067.3 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 CCD/6-31G
ABC
0.83159 0.26981 0.20372

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.301
O2 0.000 1.398 -0.641
O3 0.000 -1.398 -0.641

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.68541.6854
O21.68542.7951
O31.68542.7951

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 112.037
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability