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

using model chemistry: M06-2X/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-2551.996240
Energy at 298.15K-2551.995338
HF Energy-2551.996240
Nuclear repulsion energy193.613198
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/cc-pVTZ
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 1053 1005 15.46      
2 A1 394 377 31.83      
3 B2 1100 1051 135.90      

Unscaled Zero Point Vibrational Energy (zpe) 1273.5 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1216.3 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/cc-pVTZ
ABC
0.98482 0.29568 0.22740

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.277
O2 0.000 1.340 -0.589
O3 0.000 -1.340 -0.589

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.59521.5952
O21.59522.6795
O31.59522.6795

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 114.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.867      
2 O -0.433      
3 O -0.433      


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 2.939 2.939
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.574 0.000 0.000
y 0.000 -34.059 0.000
z 0.000 0.000 -28.346
Traceless
 xyz
x 5.629 0.000 0.000
y 0.000 -7.099 0.000
z 0.000 0.000 1.470
Polar
3z2-r22.940
x2-y28.485
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.778 0.000 0.000
y 0.000 5.466 0.000
z 0.000 0.000 3.478


<r2> (average value of r2) Å2
<r2> 54.985
(<r2>)1/2 7.415