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

using model chemistry: QCISD(T)/CEP-31G*

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(T)/CEP-31G*
 hartrees
Energy at 0K-41.782872
Energy at 298.15K-41.783734
HF Energy-41.253253
Nuclear repulsion energy33.055808
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(T)/CEP-31G*
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 1058 1009        
2 A1 480 457        
3 B2 1250 1192        

Unscaled Zero Point Vibrational Energy (zpe) 1393.6 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 1329.1 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 QCISD(T)/CEP-31G*
ABC
1.82686 0.32209 0.27382

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.380
O2 0.000 1.279 -0.380
O3 0.000 -1.279 -0.380

Atom - Atom Distances (Å)
  S1 O2 O3
S11.48771.4877
O21.48772.5582
O31.48772.5582

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 118.588
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability