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

using model chemistry: CID/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-547.754884
Energy at 298.15K-547.755850
HF Energy-547.215876
Nuclear repulsion energy109.458791
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/6-31G(2df,p)
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 1296 1296 38.53      
2 A1 564 564 38.12      
3 B2 1515 1515 214.02      

Unscaled Zero Point Vibrational Energy (zpe) 1687.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1687.0 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/6-31G(2df,p)
ABC
2.05879 0.35238 0.30088

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.358
O2 0.000 1.223 -0.358
O3 0.000 -1.223 -0.358

Atom - Atom Distances (Å)
  S1 O2 O3
S11.41691.4169
O21.41692.4458
O31.41692.4458

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 119.331
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability