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

using model chemistry: HF/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 HF/TZVP
 hartrees
Energy at 0K-2624.296821
Energy at 298.15K-2624.296757
HF Energy-2624.296821
Nuclear repulsion energy315.751013
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/TZVP
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' 1037 942 0.00      
2 A2" 334 303 56.34      
3 E' 1139 1035 138.63      
3 E' 1139 1035 138.63      
4 E' 387 351 52.28      
4 E' 387 351 52.28      

Unscaled Zero Point Vibrational Energy (zpe) 2211.2 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 2009.1 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/TZVP
ABC
0.29120 0.29120 0.14560

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/TZVP

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.000
O2 0.000 1.553 0.000
O3 1.345 -0.777 0.000
O4 -1.345 -0.777 0.000

Atom - Atom Distances (Å)
  Se1 O2 O3 O4
Se11.55331.55331.5533
O21.55332.69052.6905
O31.55332.69052.6905
O41.55332.69052.6905

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/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.507      
2 O -0.502      
3 O -0.502      
4 O -0.502      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.514 0.000 0.000
y 0.000 -39.514 0.000
z 0.000 0.000 -29.483
Traceless
 xyz
x -5.016 0.000 0.000
y 0.000 -5.016 0.000
z 0.000 0.000 10.031
Polar
3z2-r220.062
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 4.724 0.000 0.000
y 0.000 4.724 0.000
z 0.000 0.000 2.357


<r2> (average value of r2) Å2
<r2> 80.500
(<r2>)1/2 8.972