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

using model chemistry: HF/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 HF/cc-pVTZ-PP
 hartrees
Energy at 0K-521.556333
Energy at 298.15K 
HF Energy-521.556333
Nuclear repulsion energy143.733249
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 HF/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 1157 1157 29.12 34.15 0.16 0.28
2 A1 444 444 45.34 2.47 0.72 0.84
3 B2 1196 1196 199.18 11.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1398.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1398.4 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 HF/cc-pVTZ-PP
ABC
1.03400 0.30968 0.23831

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.270
O2 0.000 1.304 -0.574
O3 0.000 -1.304 -0.574

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.55411.5541
O21.55412.6089
O31.55412.6089

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 114.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ-PP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.064      
2 O -0.532      
3 O -0.532      


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 3.252 3.252
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.777 0.000 0.000
y 0.000 -34.241 0.000
z 0.000 0.000 -28.101
Traceless
 xyz
x 6.393 0.000 0.000
y 0.000 -7.801 0.000
z 0.000 0.000 1.408
Polar
3z2-r22.816
x2-y29.463
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.667 0.000 0.000
y 0.000 5.074 0.000
z 0.000 0.000 3.251


<r2> (average value of r2) Å2
<r2> 52.398
(<r2>)1/2 7.239