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

using model chemistry: QCISD(TQ)/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 QCISD(TQ)/6-311G*
 hartrees
Energy at 0K-547.789373
Energy at 298.15K-547.790281
HF Energy-547.218556
Nuclear repulsion energy106.688520
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 QCISD(TQ)/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 1136 1136        
2 A1 512 512        
3 B2 1344 1344        

Unscaled Zero Point Vibrational Energy (zpe) 1496.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1496.1 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 QCISD(TQ)/6-311G*
ABC
1.92959 0.33609 0.28623

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

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
S11.45411.4541
O21.45412.5044
O31.45412.5044

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 118.894
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability