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

using model chemistry: B2PLYP/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/cc-pVDZ
 hartrees
Energy at 0K-2551.362035
Energy at 298.15K-2551.361011
HF Energy-2551.162904
Nuclear repulsion energy187.054119
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 B2PLYP/cc-pVDZ
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 866 830 3.01      
2 A1 345 330 23.14      
3 B2 927 888 45.87      

Unscaled Zero Point Vibrational Energy (zpe) 1069.3 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 1024.0 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 B2PLYP/cc-pVDZ
ABC
0.95029 0.27257 0.21182

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.282
O2 0.000 1.390 -0.599
O3 0.000 -1.390 -0.599

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.64621.6462
O21.64622.7809
O31.64622.7809

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 115.271
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.841      
2 O -0.420      
3 O -0.420      


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 2.555 2.555
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.709 0.000 0.000
y 0.000 -33.185 0.000
z 0.000 0.000 -28.041
Traceless
 xyz
x 4.904 0.000 0.000
y 0.000 -6.310 0.000
z 0.000 0.000 1.405
Polar
3z2-r22.811
x2-y27.476
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.137 0.000 0.000
y 0.000 5.339 0.000
z 0.000 0.000 3.027


<r2> (average value of r2) Å2
<r2> 57.481
(<r2>)1/2 7.582