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

using model chemistry: B97D3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/TZVP
 hartrees
Energy at 0K-2553.137892
Energy at 298.15K-2553.136864
HF Energy-2553.137892
Nuclear repulsion energy188.514449
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 B97D3/TZVP
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 886 873 10.39      
2 A1 337 332 22.69      
3 B2 922 909 106.16      

Unscaled Zero Point Vibrational Energy (zpe) 1072.6 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 1057.1 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 B97D3/TZVP
ABC
0.95373 0.27807 0.21530

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.281
O2 0.000 1.377 -0.598
O3 0.000 -1.377 -0.598

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.63371.6337
O21.63372.7533
O31.63372.7533

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 114.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.792      
2 O -0.396      
3 O -0.396      


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 2.738 2.738
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.617 0.000 0.000
y 0.000 -33.902 0.000
z 0.000 0.000 -28.250
Traceless
 xyz
x 5.460 0.000 0.000
y 0.000 -6.969 0.000
z 0.000 0.000 1.509
Polar
3z2-r23.018
x2-y28.286
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.334 0.000 0.000
y 0.000 6.006 0.000
z 0.000 0.000 3.518


<r2> (average value of r2) Å2
<r2> 57.013
(<r2>)1/2 7.551