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

using model chemistry: MP2/Sadlej_pVTZ

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/Sadlej_pVTZ
 hartrees
Energy at 0K-547.790025
Energy at 298.15K-547.790872
HF Energy-547.224123
Nuclear repulsion energy103.728260
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/Sadlej_pVTZ
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 1027 988 13.40      
2 A1 457 439 22.26      
3 B2 1232 1185 122.00      

Unscaled Zero Point Vibrational Energy (zpe) 1357.7 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1306.2 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 MP2/Sadlej_pVTZ
ABC
1.83446 0.31716 0.27041

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.379
O2 0.000 1.289 -0.379
O3 0.000 -1.289 -0.379

Atom - Atom Distances (Å)
  S1 O2 O3
S11.49541.4954
O21.49542.5780
O31.49542.5780

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 119.079
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability