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

using model chemistry: CCSD=FULL/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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-2548.116914
Energy at 298.15K-2548.116018
HF Energy-2547.391928
Nuclear repulsion energy194.177795
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=FULL/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 1066 1004 8.94      
2 A1 399 375 26.78      
3 B2 1124 1058 88.15      

Unscaled Zero Point Vibrational Energy (zpe) 1294.3 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 1218.7 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=FULL/6-31G(2df,p)
ABC
1.00231 0.29608 0.22856

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/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 1.334 -0.583
O3 0.000 -1.334 -0.583

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.58621.5862
O21.58622.6682
O31.58622.6682

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 114.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability