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

using model chemistry: PBEPBE/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/6-31G(2df,p)
 hartrees
Energy at 0K-2549.422159
Energy at 298.15K-2549.421179
HF Energy-2549.422159
Nuclear repulsion energy189.870999
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 PBEPBE/6-31G(2df,p)
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 951 941 7.24      
2 A1 356 352 17.90      
3 B2 1000 990 77.95      

Unscaled Zero Point Vibrational Energy (zpe) 1153.3 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 1141.4 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 PBEPBE/6-31G(2df,p)
ABC
0.95246 0.28375 0.21862

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.282
O2 0.000 1.363 -0.599
O3 0.000 -1.363 -0.599

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.62231.6223
O21.62232.7256
O31.62232.7256

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 114.285
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.702      
2 O -0.351      
3 O -0.351      


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 2.246 2.246
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.581 0.000 0.000
y 0.000 -32.281 0.000
z 0.000 0.000 -27.901
Traceless
 xyz
x 4.510 0.000 0.000
y 0.000 -5.540 0.000
z 0.000 0.000 1.030
Polar
3z2-r22.060
x2-y26.700
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.029 0.000 0.000
y 0.000 5.384 0.000
z 0.000 0.000 3.757


<r2> (average value of r2) Å2
<r2> 55.999
(<r2>)1/2 7.483