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

using model chemistry: B3LYP/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-2551.994028
Energy at 298.15K-2551.993070
HF Energy-2551.994028
Nuclear repulsion energy191.300138
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 B3LYP/6-311+G(3df,2p)
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 966 934 12.24      
2 A1 371 358 24.48      
3 B2 1002 969 126.32      

Unscaled Zero Point Vibrational Energy (zpe) 1169.0 cm-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 1130.4 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 B3LYP/6-311+G(3df,2p)
ABC
0.95962 0.28886 0.22203

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.281
O2 0.000 1.351 -0.596
O3 0.000 -1.351 -0.596

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.61041.6104
O21.61042.7013
O31.61042.7013

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 114.014
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.942      
2 O -0.471      
3 O -0.471      


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 2.853 2.853
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.916 0.000 0.000
y 0.000 -34.221 0.000
z 0.000 0.000 -28.716
Traceless
 xyz
x 5.553 0.000 0.000
y 0.000 -6.905 0.000
z 0.000 0.000 1.352
Polar
3z2-r22.704
x2-y28.305
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.367 0.000 0.000
y 0.000 6.389 0.000
z 0.000 0.000 4.306


<r2> (average value of r2) Å2
<r2> 56.054
(<r2>)1/2 7.487