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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/cc-pVTZ
 hartrees
Energy at 0K-2552.071755
Energy at 298.15K-2552.070803
HF Energy-2552.071755
Nuclear repulsion energy191.167441
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 B3LYPultrafine/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 972 940 11.62      
2 A1 372 359 24.77      
3 B2 1014 980 108.11      

Unscaled Zero Point Vibrational Energy (zpe) 1178.6 cm-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 1139.3 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 B3LYPultrafine/cc-pVTZ
ABC
0.96082 0.28817 0.22168

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.280
O2 0.000 1.352 -0.596
O3 0.000 -1.352 -0.596

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.61141.6114
O21.61142.7046
O31.61142.7046

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 114.109
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.860      
2 O -0.430      
3 O -0.430      


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 2.802 2.802
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.606 0.000 0.000
y 0.000 -33.735 0.000
z 0.000 0.000 -28.222
Traceless
 xyz
x 5.373 0.000 0.000
y 0.000 -6.821 0.000
z 0.000 0.000 1.448
Polar
3z2-r22.896
x2-y28.129
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.761 0.000 0.000
y 0.000 5.638 0.000
z 0.000 0.000 3.626


<r2> (average value of r2) Å2
<r2> 55.845
(<r2>)1/2 7.473