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

using model chemistry: CCSD(T)/daug-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 CCSD(T)/daug-cc-pVTZ
 hartrees
Energy at 0K-547.992985
Energy at 298.15K 
HF Energy-547.287508
Nuclear repulsion energy106.637088
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)/daug-cc-pVTZ
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 1135 1135        
2 A1 504 504        
3 B2 1333 1333        

Unscaled Zero Point Vibrational Energy (zpe) 1486.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1486.0 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 CCSD(T)/daug-cc-pVTZ
ABC
1.89858 0.33727 0.28640

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.373
O2 0.000 1.250 -0.373
O3 0.000 -1.250 -0.373

Atom - Atom Distances (Å)
  S1 O2 O3
S11.45521.4552
O21.45522.5000
O31.45522.5000

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 118.398
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability