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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-2550.032551
Energy at 298.15K-2550.031589
HF Energy-2549.441063
Nuclear repulsion energy189.428756
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/aug-cc-pVDZ
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 960 960 9.70      
2 A1 365 365 25.95      
3 B2 1004 1004 111.89      

Unscaled Zero Point Vibrational Energy (zpe) 1164.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1164.7 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/aug-cc-pVDZ
ABC
0.96012 0.28108 0.21743

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.281
O2 0.000 1.369 -0.596
O3 0.000 -1.369 -0.596

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.62581.6258
O21.62582.7384
O31.62582.7384

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 114.739
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability