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: B97D3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/cc-pVDZ
 hartrees
Energy at 0K-2553.047347
Energy at 298.15K-2553.046318
HF Energy-2553.047347
Nuclear repulsion energy186.812685
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 B97D3/cc-pVDZ
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 876 869 7.41      
2 A1 340 337 21.50      
3 B2 922 914 71.18      

Unscaled Zero Point Vibrational Energy (zpe) 1068.9 cm-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 1059.9 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 B97D3/cc-pVDZ
ABC
0.94628 0.27203 0.21129

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.283
O2 0.000 1.392 -0.600
O3 0.000 -1.392 -0.600

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.64831.6483
O21.64832.7836
O31.64832.7836

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 115.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.809      
2 O -0.404      
3 O -0.404      


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 2.559 2.559
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.345 0.000 0.000
y 0.000 -32.735 0.000
z 0.000 0.000 -27.602
Traceless
 xyz
x 4.823 0.000 0.000
y 0.000 -6.261 0.000
z 0.000 0.000 1.437
Polar
3z2-r22.875
x2-y27.390
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.145 0.000 0.000
y 0.000 5.264 0.000
z 0.000 0.000 3.011


<r2> (average value of r2) Å2
<r2> 57.317
(<r2>)1/2 7.571