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

using model chemistry: MP2=FULL/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 MP2=FULL/CEP-31G*
 hartrees
Energy at 0K-41.763852
Energy at 298.15K-41.764705
HF Energy-41.251097
Nuclear repulsion energy32.894089
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 MP2=FULL/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 1042 982 14.02      
2 A1 472 445 29.21      
3 B2 1249 1177 93.34      

Unscaled Zero Point Vibrational Energy (zpe) 1381.1 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 1302.0 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 MP2=FULL/CEP-31G*
ABC
1.84641 0.31727 0.27075

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.378
O2 0.000 1.289 -0.378
O3 0.000 -1.289 -0.378

Atom - Atom Distances (Å)
  S1 O2 O3
S11.49401.4940
O21.49402.5776
O31.49402.5776

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 119.233
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability