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

using model chemistry: CCSD/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 CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-2548.006343
Energy at 298.15K-2548.005436
HF Energy-2547.390835
Nuclear repulsion energy193.441158
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 CCSD/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 1047 990 8.76      
2 A1 393 372 26.59      
3 B2 1105 1045 86.19      

Unscaled Zero Point Vibrational Energy (zpe) 1272.8 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 1203.4 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 CCSD/6-31G(2df,p)
ABC
0.99839 0.29343 0.22678

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 1.340 -0.585
O3 0.000 -1.340 -0.585

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.59221.5922
O21.59222.6802
O31.59222.6802

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 114.638
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability