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

using model chemistry: QCISD(T)=FULL/cc-pVTZ

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(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-548.033962
Energy at 298.15K 
HF Energy-547.283696
Nuclear repulsion energy106.937871
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(T)=FULL/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1145 1096        
2 A1 521 498        
3 B2 1352 1294        

Unscaled Zero Point Vibrational Energy (zpe) 1509.1 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 1444.0 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(T)=FULL/cc-pVTZ
ABC
1.92619 0.33830 0.28776

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.370
O2 0.000 1.248 -0.370
O3 0.000 -1.248 -0.370

Atom - Atom Distances (Å)
  S1 O2 O3
S11.45091.4509
O21.45092.4962
O31.45092.4962

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 118.685
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability