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

using model chemistry: MP4/aug-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 MP4/aug-cc-pCVTZ
 hartrees
Energy at 0K-548.028252
Energy at 298.15K 
HF Energy-547.297968
Nuclear repulsion energy106.048766
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/aug-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 1040 1040        
2 A1 483 483        
3 B2 1262 1262        

Unscaled Zero Point Vibrational Energy (zpe) 1392.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1392.5 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/aug-cc-pCVTZ
ABC
1.92829 0.33098 0.28249

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.370
O2 0.000 1.262 -0.370
O3 0.000 -1.262 -0.370

Atom - Atom Distances (Å)
  S1 O2 O3
S11.46251.4625
O21.46252.5236
O31.46252.5236

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 119.260
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability