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

using model chemistry: mPW1PW91/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31G(2df,p)
 hartrees
Energy at 0K-2550.037145
Energy at 298.15K-2550.036230
HF Energy-2550.037145
Nuclear repulsion energy193.425796
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 mPW1PW91/6-31G(2df,p)
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 1045 998 11.14      
2 A1 387 370 24.54      
3 B2 1096 1047 100.28      

Unscaled Zero Point Vibrational Energy (zpe) 1264.2 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 1207.0 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 mPW1PW91/6-31G(2df,p)
ABC
0.98288 0.29511 0.22696

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.277
O2 0.000 1.336 -0.589
O3 0.000 -1.336 -0.589

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.59261.5926
O21.59262.6726
O31.59262.6726

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 114.081
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.839      
2 O -0.419      
3 O -0.419      


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 2.484 2.484
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.294 0.000 0.000
y 0.000 -32.671 0.000
z 0.000 0.000 -27.893
Traceless
 xyz
x 4.988 0.000 0.000
y 0.000 -6.077 0.000
z 0.000 0.000 1.089
Polar
3z2-r22.179
x2-y27.377
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.963 0.000 0.000
y 0.000 5.158 0.000
z 0.000 0.000 3.596


<r2> (average value of r2) Å2
<r2> 54.614
(<r2>)1/2 7.390