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

using model chemistry: wB97X-D/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 wB97X-D/6-31G(2df,p)
 hartrees
Energy at 0K-2549.903595
Energy at 298.15K-2549.902687
HF Energy-2549.903595
Nuclear repulsion energy193.949821
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 wB97X-D/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 1057 1057 13.18      
2 A1 390 390 26.30      
3 B2 1104 1104 108.72      

Unscaled Zero Point Vibrational Energy (zpe) 1275.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1275.6 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 wB97X-D/6-31G(2df,p)
ABC
0.98840 0.29669 0.22819

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.276
O2 0.000 1.333 -0.588
O3 0.000 -1.333 -0.588

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.58831.5883
O21.58832.6655
O31.58832.6655

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 114.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.825      
2 O -0.412      
3 O -0.412      


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 2.551 2.551
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.268 0.000 0.000
y 0.000 -32.849 0.000
z 0.000 0.000 -27.955
Traceless
 xyz
x 5.134 0.000 0.000
y 0.000 -6.238 0.000
z 0.000 0.000 1.104
Polar
3z2-r22.208
x2-y27.581
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.981 0.000 0.000
y 0.000 5.121 0.000
z 0.000 0.000 3.596


<r2> (average value of r2) Å2
<r2> 54.461
(<r2>)1/2 7.380