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: B3LYPultrafine/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 B3LYPultrafine/3-21G
 hartrees
Energy at 0K-2539.726009
Energy at 298.15K-2539.725010
HF Energy-2539.726009
Nuclear repulsion energy184.712287
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 B3LYPultrafine/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 907 876 0.31      
2 A1 352 340 25.08      
3 B2 973 939 23.36      

Unscaled Zero Point Vibrational Energy (zpe) 1116.0 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 1076.8 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 B3LYPultrafine/3-21G
ABC
0.86053 0.27346 0.20752

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.296
O2 0.000 1.388 -0.630
O3 0.000 -1.388 -0.630

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.66871.6687
O21.66872.7764
O31.66872.7764

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 112.588
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.104      
2 O -0.552      
3 O -0.552      


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 2.906 2.906
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.226 0.000 0.000
y 0.000 -34.062 0.000
z 0.000 0.000 -28.311
Traceless
 xyz
x 5.961 0.000 0.000
y 0.000 -7.293 0.000
z 0.000 0.000 1.332
Polar
3z2-r22.665
x2-y28.836
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.582 0.000 0.000
y 0.000 4.965 0.000
z 0.000 0.000 2.419


<r2> (average value of r2) Å2
<r2> 58.400
(<r2>)1/2 7.642