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

using model chemistry: CCD/cc-pV(D+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/cc-pV(D+d)Z
 hartrees
Energy at 0K-547.720546
Energy at 298.15K 
HF Energy-547.208505
Nuclear repulsion energy107.667594
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 CCD/cc-pV(D+d)Z
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 1205 1205 34.74      
2 A1 539 539 41.11      
3 B2 1427 1427 180.04      

Unscaled Zero Point Vibrational Energy (zpe) 1585.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1585.2 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 CCD/cc-pV(D+d)Z
ABC
2.01728 0.33972 0.29075

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pV(D+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.361
O2 0.000 1.245 -0.361
O3 0.000 -1.245 -0.361

Atom - Atom Distances (Å)
  S1 O2 O3
S11.44011.4401
O21.44012.4909
O31.44012.4909

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 119.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability