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

using model chemistry: CISD/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 CISD/cc-pVTZ
 hartrees
Energy at 0K-547.860354
Energy at 298.15K-547.861321
HF Energy-547.288899
Nuclear repulsion energy108.932429
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 CISD/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 1289 1198 39.43      
2 A1 563 523 39.48      
3 B2 1490 1385 239.18      

Unscaled Zero Point Vibrational Energy (zpe) 1670.8 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 1553.5 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 CISD/cc-pVTZ
ABC
1.99389 0.35128 0.29866

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.364
O2 0.000 1.225 -0.364
O3 0.000 -1.225 -0.364

Atom - Atom Distances (Å)
  S1 O2 O3
S11.42441.4244
O21.42442.4496
O31.42442.4496

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 118.607
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability