return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: M06-2X/daug-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/daug-cc-pVDZ
 hartrees
Energy at 0K-2551.884847
Energy at 298.15K-2551.883917
HF Energy-2551.884847
Nuclear repulsion energy191.245058
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/daug-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 14.36      
2 A1 376 376 29.59      
3 B2 1060 1060 148.17      

Unscaled Zero Point Vibrational Energy (zpe) 1227.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1227.4 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 M06-2X/daug-cc-pVDZ
ABC
0.96870 0.28760 0.22176

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.279
O2 0.000 1.354 -0.593
O3 0.000 -1.354 -0.593

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.61061.6106
O21.61062.7073
O31.61062.7073

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 114.374
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.490      
2 O -0.745      
3 O -0.745      


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 2.860 2.860
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.080 0.000 0.000
y 0.000 -34.326 0.000
z 0.000 0.000 -28.786
Traceless
 xyz
x 5.476 0.000 0.000
y 0.000 -6.893 0.000
z 0.000 0.000 1.417
Polar
3z2-r22.833
x2-y28.246
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.512 0.000 0.000
y 0.000 6.315 0.000
z 0.000 0.000 4.195


<r2> (average value of r2) Å2
<r2> 56.174
(<r2>)1/2 7.495