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

using model chemistry: M06-2X/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/6-31+G**
 hartrees
Energy at 0K-2549.750179
Energy at 298.15K-2549.749255
HF Energy-2549.750179
Nuclear repulsion energy192.270506
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 M06-2X/6-31+G**
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 1051 1001 16.97      
2 A1 378 360 34.31      
3 B2 1092 1040 153.95      

Unscaled Zero Point Vibrational Energy (zpe) 1260.4 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 1200.2 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 M06-2X/6-31+G**
ABC
0.98362 0.29019 0.22408

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.277
O2 0.000 1.348 -0.589
O3 0.000 -1.348 -0.589

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.60191.6019
O21.60192.6951
O31.60192.6951

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 114.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.987      
2 O -0.493      
3 O -0.493      


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 2.921 2.921
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.047 0.000 0.000
y 0.000 -34.526 0.000
z 0.000 0.000 -28.955
Traceless
 xyz
x 5.694 0.000 0.000
y 0.000 -7.025 0.000
z 0.000 0.000 1.331
Polar
3z2-r22.662
x2-y28.479
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.845 0.000 0.000
y 0.000 6.007 0.000
z 0.000 0.000 3.647


<r2> (average value of r2) Å2
<r2> 55.857
(<r2>)1/2 7.474