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

using model chemistry: CCSD=FULL/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 CCSD=FULL/3-21G*
 hartrees
Energy at 0K-544.909416
Energy at 298.15K-544.910335
HF Energy-544.498444
Nuclear repulsion energy106.071528
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=FULL/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 1140 1140 17.67      
2 A1 527 527 40.83      
3 B2 1373 1373 92.67      

Unscaled Zero Point Vibrational Energy (zpe) 1519.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1519.9 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=FULL/3-21G*
ABC
1.92643 0.33125 0.28265

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.370
O2 0.000 1.261 -0.370
O3 0.000 -1.261 -0.370

Atom - Atom Distances (Å)
  S1 O2 O3
S11.46221.4622
O21.46222.5226
O31.46222.5226

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 119.216
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability