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

using model chemistry: ROMP2/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at ROMP2/cc-pCVTZ
 hartrees
Energy at 0K-547.960664
Energy at 298.15K 
HF Energy-547.297789
Nuclear repulsion energy107.072357
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 ROMP2/cc-pCVTZ
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 1134 1134        
2 A1 506 506        
3 B2 1363 1363        

Unscaled Zero Point Vibrational Energy (zpe) 1501.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1501.6 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 ROMP2/cc-pCVTZ
ABC
2.00377 0.33557 0.28743

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.363
O2 0.000 1.253 -0.363
O3 0.000 -1.253 -0.363

Atom - Atom Distances (Å)
  S1 O2 O3
S11.44791.4479
O21.44792.5063
O31.44792.5063

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 119.874
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.875      
2 O -0.438      
3 O -0.438      


Electric dipole moments


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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 44.096
(<r2>)1/2 6.641