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All results from a given calculation for SeO3 (selenium trioxide)

using model chemistry: HF/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at HF/CEP-31G
 hartrees
Energy at 0K-55.788943
Energy at 298.15K-55.788001
HF Energy-55.788943
Nuclear repulsion energy53.519048
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 HF/CEP-31G
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' 708 638 0.00      
2 A2" 184 166 43.87      
3 E' 667 601 21.30      
3 E' 667 601 21.30      
4 E' 249 224 31.57      
4 E' 249 224 31.57      

Unscaled Zero Point Vibrational Energy (zpe) 1360.9 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 1226.7 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 HF/CEP-31G
ABC
0.24765 0.24765 0.12382

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.000
O2 0.000 1.684 0.000
O3 1.459 -0.842 0.000
O4 -1.459 -0.842 0.000

Atom - Atom Distances (Å)
  Se1 O2 O3 O4
Se11.68441.68441.6844
O21.68442.91752.9175
O31.68442.91752.9175
O41.68442.91752.9175

picture of selenium trioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Se1 O3 120.000 O2 Se1 O4 120.000
O3 Se1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.472      
2 O -0.491      
3 O -0.491      
4 O -0.491      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.087 0.000 0.000
y 0.000 -39.087 0.000
z 0.000 0.000 -27.225
Traceless
 xyz
x -5.931 0.000 0.000
y 0.000 -5.931 0.000
z 0.000 0.000 11.862
Polar
3z2-r223.724
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.051 0.000 0.000
y 0.000 6.051 0.000
z 0.000 0.000 1.907


<r2> (average value of r2) Å2
<r2> 73.013
(<r2>)1/2 8.545