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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-2537.824441
Energy at 298.15K-2537.823510
HF Energy-2537.471327
Nuclear repulsion energy189.156655
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 CID/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1034 962 5.12      
2 A1 372 346 31.82      
3 B2 1118 1040 37.24      

Unscaled Zero Point Vibrational Energy (zpe) 1261.8 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1174.1 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 CID/3-21G*
ABC
0.95395 0.28065 0.21685

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.281
O2 0.000 1.370 -0.598
O3 0.000 -1.370 -0.598

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.62821.6282
O21.62822.7406
O31.62822.7406

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 114.612
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability