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

using model chemistry: CCSD(T)/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)/cc-pVTZ
 hartrees
Energy at 0K-547.971080
Energy at 298.15K 
HF Energy-547.283332
Nuclear repulsion energy106.838378
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-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 1149 1120        
2 A1 513 500        
3 B2 1354 1320        

Unscaled Zero Point Vibrational Energy (zpe) 1508.1 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 1470.1 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 CCSD(T)/cc-pVTZ
ABC
1.92210 0.33768 0.28722

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 1.249 -0.370
O3 0.000 -1.249 -0.370

Atom - Atom Distances (Å)
  S1 O2 O3
S11.45231.4523
O21.45232.4985
O31.45232.4985

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 118.678
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability