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

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-547.704651
Energy at 298.15K-547.705522
HF Energy-547.167885
Nuclear repulsion energy103.860105
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 MP2/cc-pVDZ
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 1049 999 11.30 20.86 0.18 0.30
2 A1 483 460 28.97 5.86 0.72 0.84
3 B2 1257 1197 67.56 18.50 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1394.1 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 1327.9 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 MP2/cc-pVDZ
ABC
1.81832 0.31902 0.27141

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.381
O2 0.000 1.285 -0.381
O3 0.000 -1.285 -0.381

Atom - Atom Distances (Å)
  S1 O2 O3
S11.49391.4939
O21.49392.5705
O31.49392.5705

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 118.711
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability