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

using model chemistry: M06-2X/3-21G

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/3-21G
 hartrees
Energy at 0K-2539.694494
Energy at 298.15K-2539.693547
HF Energy-2539.694494
Nuclear repulsion energy186.603548
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/3-21G
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 964 924 0.40      
2 A1 377 362 34.12      
3 B2 1043 1000 28.98      

Unscaled Zero Point Vibrational Energy (zpe) 1192.0 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 1142.7 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 M06-2X/3-21G
ABC
0.86572 0.28073 0.21199

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.295
O2 0.000 1.370 -0.628
O3 0.000 -1.370 -0.628

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.65211.6521
O21.65212.7402
O31.65212.7402

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 112.052
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.218      
2 O -0.609      
3 O -0.609      


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 3.258 3.258
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.238 0.000 0.000
y 0.000 -35.024 0.000
z 0.000 0.000 -28.755
Traceless
 xyz
x 6.652 0.000 0.000
y 0.000 -8.027 0.000
z 0.000 0.000 1.376
Polar
3z2-r22.752
x2-y29.786
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.615 0.000 0.000
y 0.000 5.019 0.000
z 0.000 0.000 2.383


<r2> (average value of r2) Å2
<r2> 57.841
(<r2>)1/2 7.605