return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: M06-2X/TZVP

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/TZVP
 hartrees
Energy at 0K-2551.930450
Energy at 298.15K-2551.929521
HF Energy-2551.930450
Nuclear repulsion energy192.856110
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/TZVP
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 1029 974 18.41      
2 A1 376 356 36.47      
3 B2 1072 1014 152.38      

Unscaled Zero Point Vibrational Energy (zpe) 1238.6 cm-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 1172.0 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/TZVP
ABC
0.98008 0.29303 0.22558

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.278
O2 0.000 1.341 -0.590
O3 0.000 -1.341 -0.590

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.59731.5973
O21.59732.6820
O31.59732.6820

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 114.191
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.926      
2 O -0.463      
3 O -0.463      


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 3.109 3.109
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.661 0.000 0.000
y 0.000 -34.838 0.000
z 0.000 0.000 -28.675
Traceless
 xyz
x 6.095 0.000 0.000
y 0.000 -7.669 0.000
z 0.000 0.000 1.574
Polar
3z2-r23.148
x2-y29.176
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.364 0.000 0.000
y 0.000 5.686 0.000
z 0.000 0.000 3.307


<r2> (average value of r2) Å2
<r2> 55.531
(<r2>)1/2 7.452