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

using model chemistry: CISD/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 CISD/daug-cc-pVDZ
 hartrees
Energy at 0K-2549.946580
Energy at 298.15K-2549.945664
HF Energy-2549.445887
Nuclear repulsion energy191.822892
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 CISD/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 1027 1027 15.89      
2 A1 387 387 31.72      
3 B2 1069 1069 147.57      

Unscaled Zero Point Vibrational Energy (zpe) 1241.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1241.6 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 CISD/daug-cc-pVDZ
ABC
0.98798 0.28786 0.22291

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.277
O2 0.000 1.353 -0.588
O3 0.000 -1.353 -0.588

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.60551.6055
O21.60552.7060
O31.60552.7060

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 114.864
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability