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

using model chemistry: mPW1PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31G**
 hartrees
Energy at 0K-2549.837637
Energy at 298.15K-2549.836692
HF Energy-2549.837637
Nuclear repulsion energy190.710688
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 mPW1PW91/6-31G**
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 1001 952 11.30      
2 A1 373 355 26.74      
3 B2 1050 999 91.62      

Unscaled Zero Point Vibrational Energy (zpe) 1211.9 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1153.1 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 mPW1PW91/6-31G**
ABC
0.95678 0.28673 0.22062

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.281
O2 0.000 1.356 -0.597
O3 0.000 -1.356 -0.597

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.61531.6153
O21.61532.7113
O31.61532.7113

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 114.130
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.943      
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 2.703 2.703
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.404 0.000 0.000
y 0.000 -32.977 0.000
z 0.000 0.000 -27.891
Traceless
 xyz
x 5.029 0.000 0.000
y 0.000 -6.329 0.000
z 0.000 0.000 1.300
Polar
3z2-r22.600
x2-y27.573
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.411 0.000 0.000
y 0.000 5.133 0.000
z 0.000 0.000 3.139


<r2> (average value of r2) Å2
<r2> 55.758
(<r2>)1/2 7.467