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

using model chemistry: ROMP2/aug-cc-pV(T+d)Z

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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-547.979803
Energy at 298.15K 
HF Energy-547.302251
Nuclear repulsion energy106.870356
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/aug-cc-pV(T+d)Z
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 1120 1120        
2 A1 499 499        
3 B2 1339 1339        

Unscaled Zero Point Vibrational Energy (zpe) 1478.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1478.7 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/aug-cc-pV(T+d)Z
ABC
1.98574 0.33480 0.28649

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.364
O2 0.000 1.255 -0.364
O3 0.000 -1.255 -0.364

Atom - Atom Distances (Å)
  S1 O2 O3
S11.45081.4508
O21.45082.5092
O31.45082.5092

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 119.706
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/aug-cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.215      
2 O -0.607      
3 O -0.607      


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> 44.343
(<r2>)1/2 6.659