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

using model chemistry: BLYP/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/Def2TZVPP
 hartrees
Energy at 0K-2552.051158
Energy at 298.15K-2552.050130
HF Energy-2552.051158
Nuclear repulsion energy187.516045
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 BLYP/Def2TZVPP
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 883 883 8.65      
2 A1 341 341 19.52      
3 B2 917 917 98.94      

Unscaled Zero Point Vibrational Energy (zpe) 1070.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1070.1 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 BLYP/Def2TZVPP
ABC
0.92432 0.27728 0.21330

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.286
O2 0.000 1.379 -0.608
O3 0.000 -1.379 -0.608

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.64281.6428
O21.64282.7572
O31.64282.7572

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 114.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP 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 2.724 2.724
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.951 0.000 0.000
y 0.000 -33.961 0.000
z 0.000 0.000 -28.423
Traceless
 xyz
x 5.241 0.000 0.000
y 0.000 -6.774 0.000
z 0.000 0.000 1.533
Polar
3z2-r23.066
x2-y28.010
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.829 0.000 0.000
y 0.000 6.129 0.000
z 0.000 0.000 3.910


<r2> (average value of r2) Å2
<r2> 57.484
(<r2>)1/2 7.582