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All results from a given calculation for SO2 (Sulfur dioxide)

using model chemistry: HSEh1PBE/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/CEP-31G
 hartrees
Energy at 0K-41.843547
Energy at 298.15K-41.844262
HF Energy-41.843547
Nuclear repulsion energy30.659763
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 HSEh1PBE/CEP-31G
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 906 906 3.76      
2 A1 384 384 28.89      
3 B2 987 987 75.61      

Unscaled Zero Point Vibrational Energy (zpe) 1138.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1138.3 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 HSEh1PBE/CEP-31G
ABC
1.31613 0.29116 0.23841

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.447
O2 0.000 1.345 -0.447
O3 0.000 -1.345 -0.447

Atom - Atom Distances (Å)
  S1 O2 O3
S11.61581.6158
O21.61582.6907
O31.61582.6907

picture of Sulfur dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 112.732
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.775      
2 O -0.388      
3 O -0.388      


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 2.704 2.704
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.765 0.000 0.000
y 0.000 -29.088 0.000
z 0.000 0.000 -23.011
Traceless
 xyz
x 5.285 0.000 0.000
y 0.000 -7.200 0.000
z 0.000 0.000 1.916
Polar
3z2-r23.831
x2-y28.323
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.451 0.000 0.000
y 0.000 5.770 0.000
z 0.000 0.000 2.467


<r2> (average value of r2) Å2
<r2> 40.494
(<r2>)1/2 6.363