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: TPSSh/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 TPSSh/6-31+G**
 hartrees
Energy at 0K-2549.669399
Energy at 298.15K-2549.668411
HF Energy-2549.669399
Nuclear repulsion energy189.317199
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 TPSSh/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 956 920 12.42      
2 A1 349 336 24.73      
3 B2 991 954 122.41      

Unscaled Zero Point Vibrational Energy (zpe) 1148.0 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1105.0 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 TPSSh/6-31+G**
ABC
0.96676 0.27991 0.21706

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.279
O2 0.000 1.380 -0.594
O3 0.000 -1.380 -0.594

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.63271.6327
O21.63272.7596
O31.63272.7596

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 115.359
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.875      
2 O -0.438      
3 O -0.438      


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 2.709 2.709
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.848 0.000 0.000
y 0.000 6.346 0.000
z 0.000 0.000 3.842


<r2> (average value of r2) Å2
<r2> 56.933
(<r2>)1/2 7.545