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

using model chemistry: B2PLYP/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/6-31G
 hartrees
Energy at 0K-2548.798793
Energy at 298.15K-2548.797644
HF Energy-2548.633675
Nuclear repulsion energy178.214897
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 B2PLYP/6-31G
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 752 752 0.00      
2 A1 302 302 22.10      
3 B2 806 806 4.80      

Unscaled Zero Point Vibrational Energy (zpe) 929.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 929.8 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 B2PLYP/6-31G
ABC
0.82737 0.25133 0.19277

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.302
O2 0.000 1.448 -0.642
O3 0.000 -1.448 -0.642

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.72881.7288
O21.72882.8960
O31.72882.8960

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 113.775
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.057      
2 O -0.528      
3 O -0.528      


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 2.872 2.872
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.457 0.000 0.000
y 0.000 -35.265 0.000
z 0.000 0.000 -29.272
Traceless
 xyz
x 5.811 0.000 0.000
y 0.000 -7.400 0.000
z 0.000 0.000 1.589
Polar
3z2-r23.178
x2-y28.808
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.760 0.000 0.000
y 0.000 5.887 0.000
z 0.000 0.000 2.968


<r2> (average value of r2) Å2
<r2> 62.195
(<r2>)1/2 7.886