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

using model chemistry: BLYP/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-2552.093699
Energy at 298.15K-2552.092670
HF Energy-2552.093699
Nuclear repulsion energy187.400093
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/aug-cc-pVTZ
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 879 876 8.74      
2 A1 338 337 19.01      
3 B2 913 910 107.75      

Unscaled Zero Point Vibrational Energy (zpe) 1064.9 cm-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 1061.3 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/aug-cc-pVTZ
ABC
0.92911 0.27627 0.21295

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.285
O2 0.000 1.381 -0.606
O3 0.000 -1.381 -0.606

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.64371.6437
O21.64372.7622
O31.64372.7622

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 114.334
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.364      
2 O -0.682      
3 O -0.682      


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 2.716 2.716
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.297 0.000 0.000
y 0.000 -34.264 0.000
z 0.000 0.000 -28.857
Traceless
 xyz
x 5.263 0.000 0.000
y 0.000 -6.687 0.000
z 0.000 0.000 1.424
Polar
3z2-r22.847
x2-y27.967
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.631 0.000 0.000
y 0.000 6.911 0.000
z 0.000 0.000 4.665


<r2> (average value of r2) Å2
<r2> 57.777
(<r2>)1/2 7.601