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

using model chemistry: CID/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-159.682731
Energy at 298.15K-159.683523
HF Energy-159.374006
Nuclear repulsion energy44.797278
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/LANL2DZ
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 972 898 2.68      
2 A1 425 392 37.74      
3 B2 1160 1072 34.27      

Unscaled Zero Point Vibrational Energy (zpe) 1278.0 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 1180.9 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 CID/LANL2DZ
ABC
1.32369 0.30394 0.24718

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.446
O2 0.000 1.317 -0.446
O3 0.000 -1.317 -0.446

Atom - Atom Distances (Å)
  S1 O2 O3
S11.59071.5907
O21.59072.6335
O31.59072.6335

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 111.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability