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

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-2549.826069
Energy at 298.15K-2549.825124
HF Energy-2549.826069
Nuclear repulsion energy191.756702
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 TPSSh/6-31G(2df,p)
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 1000 965 8.96      
2 A1 372 359 21.17      
3 B2 1049 1013 88.96      

Unscaled Zero Point Vibrational Energy (zpe) 1210.4 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1168.0 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 TPSSh/6-31G(2df,p)
ABC
0.96911 0.28968 0.22302

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.279
O2 0.000 1.356 -0.592
O3 0.000 -1.356 -0.592

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.61211.6121
O21.61212.7127
O31.61212.7127

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 114.566
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.818      
2 O -0.409      
3 O -0.409      


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 2.353 2.353
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.000 0.000 0.000
y 0.000 5.293 0.000
z 0.000 0.000 3.685


<r2> (average value of r2) Å2
<r2> 55.251
(<r2>)1/2 7.433