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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-2550.494032
Energy at 298.15K-2550.489877
HF Energy-2547.147205
Nuclear repulsion energy195.212209
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 CBS-Q
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 1118 1118 26.02 31.69 0.19 0.31
2 A1 427 427 50.91 3.05 0.75 0.86
3 B2 1170 1170 168.16 11.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1357.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1357.2 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 CBS-Q
ABC
0.95742 0.27056 0.21095

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.273
O2 0.000 1.326 -0.581
O3 0.000 -1.326 -0.581

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.57781.5778
O21.57782.6530
O31.57782.6530

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 114.426
Electronic energy levels
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