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

using model chemistry: MP4/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-31G(2df,p)
 hartrees
Energy at 0K-547.872584
Energy at 298.15K-547.873459
HF Energy-547.205043
Nuclear repulsion energy106.046983
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 MP4/6-31G(2df,p)
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 1044 1044        
2 A1 489 489        
3 B2 1280 1280        

Unscaled Zero Point Vibrational Energy (zpe) 1406.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1406.6 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 MP4/6-31G(2df,p)
ABC
1.94948 0.32993 0.28218

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.368
O2 0.000 1.264 -0.368
O3 0.000 -1.264 -0.368

Atom - Atom Distances (Å)
  S1 O2 O3
S11.46221.4622
O21.46222.5276
O31.46222.5276

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 119.612
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability