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

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-547.682002
Energy at 298.15K-547.682925
HF Energy-547.171216
Nuclear repulsion energy106.676443
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 CCD/6-31+G**
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 1193 1124 35.08      
2 A1 521 491 43.83      
3 B2 1392 1312 228.23      

Unscaled Zero Point Vibrational Energy (zpe) 1553.2 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1463.5 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 CCD/6-31+G**
ABC
1.92111 0.33641 0.28628

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.370
O2 0.000 1.252 -0.370
O3 0.000 -1.252 -0.370

Atom - Atom Distances (Å)
  S1 O2 O3
S11.45441.4544
O21.45442.5031
O31.45442.5031

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 118.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability