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

using model chemistry: MP3/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-311G*
 hartrees
Energy at 0K-547.749917
Energy at 298.15K-547.750866
HF Energy-547.222969
Nuclear repulsion energy108.263220
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 MP3/6-311G*
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 1253 1253 41.78      
2 A1 545 545 49.87      
3 B2 1461 1461 220.91      

Unscaled Zero Point Vibrational Energy (zpe) 1629.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1629.2 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 MP3/6-311G*
ABC
1.98302 0.34628 0.29480

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.365
O2 0.000 1.234 -0.365
O3 0.000 -1.234 -0.365

Atom - Atom Distances (Å)
  S1 O2 O3
S11.43301.4330
O21.43302.4672
O31.43302.4672

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 118.830
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability