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

using model chemistry: HSEh1PBE/cc-pVTZ-PP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/cc-pVTZ-PP
 hartrees
Energy at 0K-523.446744
Energy at 298.15K 
HF Energy-523.446744
Nuclear repulsion energy139.617238
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 HSEh1PBE/cc-pVTZ-PP
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 1000 13.66 26.56 0.15 0.26
2 A1 379 379 25.79 3.36 0.71 0.83
3 B2 1042 1042 116.68 10.79 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1210.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1210.9 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 HSEh1PBE/cc-pVTZ-PP
ABC
0.97911 0.29182 0.22481

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVTZ-PP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.278
O2 0.000 1.344 -0.590
O3 0.000 -1.344 -0.590

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.59981.5998
O21.59982.6876
O31.59982.6876

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 114.273
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ-PP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.849      
2 O -0.424      
3 O -0.424      


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 2.819 2.819
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.200 0.000 0.000
y 0.000 -33.211 0.000
z 0.000 0.000 -27.775
Traceless
 xyz
x 5.293 0.000 0.000
y 0.000 -6.724 0.000
z 0.000 0.000 1.430
Polar
3z2-r22.861
x2-y28.011
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.783 0.000 0.000
y 0.000 5.544 0.000
z 0.000 0.000 3.619


<r2> (average value of r2) Å2
<r2> 54.265
(<r2>)1/2 7.366