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

using model chemistry: MP4=FULL/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 MP4=FULL/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-548.153468
Energy at 298.15K 
HF Energy-547.300337
Nuclear repulsion energy106.445325
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=FULL/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 1049 1049        
2 A1 483 483        
3 B2 1270 1270        

Unscaled Zero Point Vibrational Energy (zpe) 1401.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1401.4 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=FULL/aug-cc-pV(T+d)Z
ABC
1.94932 0.33312 0.28450

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.368
O2 0.000 1.258 -0.368
O3 0.000 -1.258 -0.368

Atom - Atom Distances (Å)
  S1 O2 O3
S11.45701.4570
O21.45702.5155
O31.45702.5155

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 119.370
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability