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

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-544.640504
Energy at 298.15K 
HF Energy-544.258915
Nuclear repulsion energy97.020984
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 QCISD/3-21G
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 859 832 0.81      
2 A1 411 398 24.64      
3 B2 923 895 80.85      

Unscaled Zero Point Vibrational Energy (zpe) 1096.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1062.5 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 QCISD/3-21G
ABC
1.37538 0.29145 0.24049

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.438
O2 0.000 1.345 -0.438
O3 0.000 -1.345 -0.438

Atom - Atom Distances (Å)
  S1 O2 O3
S11.60461.6046
O21.60462.6893
O31.60462.6893

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 113.864
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability