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

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-544.847029
Energy at 298.15K-544.847980
HF Energy-544.501677
Nuclear repulsion energy107.305075
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 CID/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1226 1141 29.28      
2 A1 554 515 49.60      
3 B2 1462 1361 127.76      

Unscaled Zero Point Vibrational Energy (zpe) 1620.8 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1508.2 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 CID/3-21G*
ABC
1.97278 0.33893 0.28924

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.366
O2 0.000 1.247 -0.366
O3 0.000 -1.247 -0.366

Atom - Atom Distances (Å)
  S1 O2 O3
S11.44541.4454
O21.44542.4938
O31.44542.4938

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 119.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability