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

using model chemistry: HF/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/SDD
 hartrees
Energy at 0K-546.981404
Energy at 298.15K-546.982260
HF Energy-546.981404
Nuclear repulsion energy101.571590
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 HF/SDD
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 1061 955 11.44 55.82 0.21 0.34
2 A1 480 432 59.03 6.76 0.75 0.86
3 B2 1166 1050 211.23 7.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1353.4 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 1218.6 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 HF/SDD
ABC
1.46563 0.32264 0.26443

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.424
O2 0.000 1.278 -0.424
O3 0.000 -1.278 -0.424

Atom - Atom Distances (Å)
  S1 O2 O3
S11.53381.5338
O21.53382.5560
O31.53382.5560

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 112.862
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.350      
2 O -0.675      
3 O -0.675      


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 3.437 3.437
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.175 0.000 0.000
y 0.000 -31.611 0.000
z 0.000 0.000 -23.947
Traceless
 xyz
x 6.604 0.000 0.000
y 0.000 -9.050 0.000
z 0.000 0.000 2.446
Polar
3z2-r24.893
x2-y210.436
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.437 0.000 0.000
y 0.000 5.886 0.000
z 0.000 0.000 2.180


<r2> (average value of r2) Å2
<r2> 47.863
(<r2>)1/2 6.918