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

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pCVTZ
 hartrees
Energy at 0K-547.994459
Energy at 298.15K 
HF Energy-547.300559
Nuclear repulsion energy107.660090
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 CCSD(T)/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 1168 1129        
2 A1 518 501        
3 B2 1388 1340        

Unscaled Zero Point Vibrational Energy (zpe) 1537.2 cm-1
Scaled (by 0.966) Zero Point Vibrational Energy (zpe) 1484.9 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 CCSD(T)/cc-pCVTZ
ABC
1.99972 0.34049 0.29095

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.363
O2 0.000 1.244 -0.363
O3 0.000 -1.244 -0.363

Atom - Atom Distances (Å)
  S1 O2 O3
S11.44041.4404
O21.44042.4881
O31.44042.4881

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 119.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability