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

using model chemistry: M06-2X/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/aug-cc-pVDZ
 hartrees
Energy at 0K-2551.883559
Energy at 298.15K-2551.882628
HF Energy-2551.883559
Nuclear repulsion energy191.207013
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/aug-cc-pVDZ
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 1018 1018 14.05      
2 A1 376 376 29.65      
3 B2 1060 1060 145.40      

Unscaled Zero Point Vibrational Energy (zpe) 1227.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1227.2 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 M06-2X/aug-cc-pVDZ
ABC
0.96630 0.28771 0.22170

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.280
O2 0.000 1.353 -0.594
O3 0.000 -1.353 -0.594

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.61101.6110
O21.61102.7067
O31.61102.7067

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 114.299
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.456      
2 O -0.728      
3 O -0.728      


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 2.874 2.874
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.049 0.000 0.000
y 0.000 -34.320 0.000
z 0.000 0.000 -28.870
Traceless
 xyz
x 5.547 0.000 0.000
y 0.000 -6.861 0.000
z 0.000 0.000 1.314
Polar
3z2-r22.628
x2-y28.272
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.341 0.000 0.000
y 0.000 6.212 0.000
z 0.000 0.000 4.111


<r2> (average value of r2) Å2
<r2> 56.193
(<r2>)1/2 7.496