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

using model chemistry: MP2/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 MP2/cc-pV(D+d)Z
 hartrees
Energy at 0K-547.731783
Energy at 298.15K 
HF Energy-547.201801
Nuclear repulsion energy105.789760
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-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 1080 1080 16.48      
2 A1 500 500 30.98      
3 B2 1314 1314 93.71      

Unscaled Zero Point Vibrational Energy (zpe) 1446.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1446.9 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-pV(D+d)Z
ABC
1.97730 0.32658 0.28029

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pV(D+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.365
O2 0.000 1.270 -0.365
O3 0.000 -1.270 -0.365

Atom - Atom Distances (Å)
  S1 O2 O3
S11.46521.4652
O21.46522.5405
O31.46522.5405

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 120.217
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability