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

using model chemistry: BLYP/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at BLYP/6-31G
 hartrees
Energy at 0K-2624.568025
Energy at 298.15K-2624.567311
HF Energy-2624.568025
Nuclear repulsion energy284.084431
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 BLYP/6-31G
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' 727 721 0.00      
2 A2" 186 184 18.32      
3 E' 812 806 27.34      
3 E' 812 806 27.34      
4 E' 285 283 16.28      
4 E' 285 283 16.28      

Unscaled Zero Point Vibrational Energy (zpe) 1553.5 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 1541.7 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 BLYP/6-31G
ABC
0.23572 0.23572 0.11786

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.000
O2 0.000 1.726 0.000
O3 1.495 -0.863 0.000
O4 -1.495 -0.863 0.000

Atom - Atom Distances (Å)
  Se1 O2 O3 O4
Se11.72651.72651.7265
O21.72652.99042.9904
O31.72652.99042.9904
O41.72652.99042.9904

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 BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.433      
2 O -0.478      
3 O -0.478      
4 O -0.478      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.313 0.000 0.000
y 0.000 -39.313 0.000
z 0.000 0.000 -31.000
Traceless
 xyz
x -4.156 0.000 0.000
y 0.000 -4.156 0.000
z 0.000 0.000 8.313
Polar
3z2-r216.625
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 6.023 0.000 0.000
y 0.000 6.023 0.000
z 0.000 0.000 2.007


<r2> (average value of r2) Å2
<r2> 94.362
(<r2>)1/2 9.714