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

using model chemistry: BLYP/3-21G*

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/3-21G*
 hartrees
Energy at 0K-2539.999358
Energy at 298.15K-2539.998301
HF Energy-2539.999358
Nuclear repulsion energy183.183593
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/3-21G*
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 880 874 2.39      
2 A1 313 311 17.00      
3 B2 946 940 33.11      

Unscaled Zero Point Vibrational Energy (zpe) 1069.4 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 1062.4 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/3-21G*
ABC
0.90957 0.26160 0.20317

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.288
O2 0.000 1.419 -0.612
O3 0.000 -1.419 -0.612

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.68101.6810
O21.68102.8386
O31.68102.8386

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 115.201
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.684      
2 O -0.342      
3 O -0.342      


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 2.267 2.267
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.489 0.000 0.000
y 0.000 -32.050 0.000
z 0.000 0.000 -27.531
Traceless
 xyz
x 4.301 0.000 0.000
y 0.000 -5.540 0.000
z 0.000 0.000 1.239
Polar
3z2-r22.477
x2-y26.561
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.080 0.000 0.000
y 0.000 4.854 0.000
z 0.000 0.000 2.848


<r2> (average value of r2) Å2
<r2> 58.769
(<r2>)1/2 7.666