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

using model chemistry: wB97X-D/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/TZVP
 hartrees
Energy at 0K-2551.985921
Energy at 298.15K-2551.984973
HF Energy-2551.985921
Nuclear repulsion energy192.580434
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 wB97X-D/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 994 949 17.78      
2 A1 370 353 31.94      
3 B2 1028 982 144.13      

Unscaled Zero Point Vibrational Energy (zpe) 1195.7 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 1141.9 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 wB97X-D/TZVP
ABC
0.97608 0.29233 0.22496

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.278
O2 0.000 1.347 -0.591
O3 0.000 -1.347 -0.591

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.60341.6034
O21.60342.6950
O31.60342.6950

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 114.362
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.899      
2 O -0.449      
3 O -0.449      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 3.021 3.021
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.433 0.000 0.000
y 0.000 -34.406 0.000
z 0.000 0.000 -28.432
Traceless
 xyz
x 5.987 0.000 0.000
y 0.000 -7.474 0.000
z 0.000 0.000 1.487
Polar
3z2-r22.974
x2-y28.974
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.327 0.000 0.000
y 0.000 5.718 0.000
z 0.000 0.000 3.357


<r2> (average value of r2) Å2
<r2> 55.445
(<r2>)1/2 7.446