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

using model chemistry: LSDA/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-2548.631387
Energy at 298.15K-2548.630418
HF Energy-2548.631387
Nuclear repulsion energy191.327114
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 LSDA/cc-pVTZ
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 961 951 9.74      
2 A1 360 356 20.59      
3 B2 1003 992 98.80      

Unscaled Zero Point Vibrational Energy (zpe) 1161.9 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 1149.2 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 LSDA/cc-pVTZ
ABC
0.96270 0.28862 0.22205

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.280
O2 0.000 1.351 -0.595
O3 0.000 -1.351 -0.595

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.61011.6101
O21.61012.7025
O31.61012.7025

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 114.119
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.732      
2 O -0.366      
3 O -0.366      


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 2.598 2.598
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.701 0.000 0.000
y 0.000 -33.186 0.000
z 0.000 0.000 -28.108
Traceless
 xyz
x 4.946 0.000 0.000
y 0.000 -6.281 0.000
z 0.000 0.000 1.336
Polar
3z2-r22.671
x2-y27.485
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.780 0.000 0.000
y 0.000 5.645 0.000
z 0.000 0.000 3.695


<r2> (average value of r2) Å2
<r2> 55.665
(<r2>)1/2 7.461