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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-2551.477345
Energy at 298.15K-2551.476377
HF Energy-2551.477345
Nuclear repulsion energy189.770145
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 HSEh1PBE/aug-cc-pVDZ
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 962 926 12.22      
2 A1 360 347 24.32      
3 B2 1000 962 128.02      

Unscaled Zero Point Vibrational Energy (zpe) 1161.0 cm-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 1117.2 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 HSEh1PBE/aug-cc-pVDZ
ABC
0.95728 0.28279 0.21830

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.281
O2 0.000 1.365 -0.597
O3 0.000 -1.365 -0.597

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.62301.6230
O21.62302.7302
O31.62302.7302

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 114.505
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.405      
2 O -0.703      
3 O -0.703      


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 2.780 2.780
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.969 0.000 0.000
y 0.000 -34.051 0.000
z 0.000 0.000 -28.748
Traceless
 xyz
x 5.430 0.000 0.000
y 0.000 -6.692 0.000
z 0.000 0.000 1.262
Polar
3z2-r22.524
x2-y28.082
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.322 0.000 0.000
y 0.000 6.429 0.000
z 0.000 0.000 4.256


<r2> (average value of r2) Å2
<r2> 56.683
(<r2>)1/2 7.529