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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVTZ
 hartrees
Energy at 0K-2551.549165
Energy at 298.15K-2551.548170
HF Energy-2551.549165
Nuclear repulsion energy188.871701
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 PBEPBEultrafine/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 920 914 8.54      
2 A1 351 348 19.31      
3 B2 962 956 92.24      

Unscaled Zero Point Vibrational Energy (zpe) 1116.5 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 1108.8 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 PBEPBEultrafine/cc-pVTZ
ABC
0.94424 0.28057 0.21630

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.283
O2 0.000 1.370 -0.601
O3 0.000 -1.370 -0.601

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.63091.6309
O21.63092.7410
O31.63092.7410

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 114.353
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.766      
2 O -0.383      
3 O -0.383      


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 2.560 2.560
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.774 0.000 0.000
y 0.000 -33.224 0.000
z 0.000 0.000 -28.158
Traceless
 xyz
x 4.917 0.000 0.000
y 0.000 -6.258 0.000
z 0.000 0.000 1.340
Polar
3z2-r22.681
x2-y27.450
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.831 0.000 0.000
y 0.000 5.811 0.000
z 0.000 0.000 3.773


<r2> (average value of r2) Å2
<r2> 56.699
(<r2>)1/2 7.530