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

using model chemistry: CCSD(T)=FULL/CEP-121G*

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)=FULL/CEP-121G*
 hartrees
Energy at 0K-41.815951
Energy at 298.15K-41.816823
HF Energy-41.258943
Nuclear repulsion energy33.143681
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)=FULL/CEP-121G*
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 1081 1081        
2 A1 481 481        
3 B2 1273 1273        

Unscaled Zero Point Vibrational Energy (zpe) 1417.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1417.2 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)=FULL/CEP-121G*
ABC
1.82265 0.32444 0.27541

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.380
O2 0.000 1.274 -0.380
O3 0.000 -1.274 -0.380

Atom - Atom Distances (Å)
  S1 O2 O3
S11.48411.4841
O21.48412.5489
O31.48412.5489

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 118.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability