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

using model chemistry: CCSD=FULL/daug-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/daug-cc-pVDZ
 hartrees
Energy at 0K-2550.037915
Energy at 298.15K-2550.036955
HF Energy-2549.442691
Nuclear repulsion energy189.527818
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/daug-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 961 961 9.92      
2 A1 365 365 25.88      
3 B2 1006 1006 114.43      

Unscaled Zero Point Vibrational Energy (zpe) 1166.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1166.0 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/daug-cc-pVDZ
ABC
0.96746 0.28069 0.21757

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.279
O2 0.000 1.370 -0.594
O3 0.000 -1.370 -0.594

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.62481.6248
O21.62482.7404
O31.62482.7404

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 114.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability