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

using model chemistry: M06-2X/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-2549.909095
Energy at 298.15K-2549.908203
HF Energy-2549.909095
Nuclear repulsion energy194.323288
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/6-31G(2df,p)
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 1085 1033 12.76      
2 A1 399 380 29.00      
3 B2 1138 1084 115.36      

Unscaled Zero Point Vibrational Energy (zpe) 1310.8 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 1248.5 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/6-31G(2df,p)
ABC
0.99080 0.29799 0.22909

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.276
O2 0.000 1.335 -0.586
O3 0.000 -1.335 -0.586

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.58901.5890
O21.58902.6694
O31.58902.6694

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 114.280
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.954      
2 O -0.477      
3 O -0.477      


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 2.593 2.593
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.465 0.000 0.000
y 0.000 -33.115 0.000
z 0.000 0.000 -28.117
Traceless
 xyz
x 5.151 0.000 0.000
y 0.000 -6.324 0.000
z 0.000 0.000 1.173
Polar
3z2-r22.347
x2-y27.650
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.008 0.000 0.000
y 0.000 5.069 0.000
z 0.000 0.000 3.520


<r2> (average value of r2) Å2
<r2> 54.447
(<r2>)1/2 7.379