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

using model chemistry: M06-2X/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at M06-2X/TZVP
 hartrees
Energy at 0K-2627.070229
Energy at 298.15K 
HF Energy-2627.070229
Nuclear repulsion energy308.858393
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 M06-2X/TZVP
Rotational Constants (cm-1) from geometry optimized at M06-2X/TZVP
ABC
0.27862 0.27862 0.13931

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/TZVP

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.000
O2 0.000 1.588 0.000
O3 1.375 -0.794 0.000
O4 -1.375 -0.794 0.000

Atom - Atom Distances (Å)
  Se1 O2 O3 O4
Se11.58801.58801.5880
O21.58802.75052.7505
O31.58802.75052.7505
O41.58802.75052.7505

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 M06-2X/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.232      
2 O -0.411      
3 O -0.411      
4 O -0.411      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.907 0.000 0.000
y 0.000 -38.907 0.000
z 0.000 0.000 -30.224
Traceless
 xyz
x -4.342 0.000 0.000
y 0.000 -4.342 0.000
z 0.000 0.000 8.683
Polar
3z2-r217.366
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 5.377 0.000 0.000
y 0.000 5.378 0.000
z 0.000 0.000 2.592


<r2> (average value of r2) Å2
<r2> 83.015
(<r2>)1/2 9.111