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

using model chemistry: B2PLYP=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-545.410767
Energy at 298.15K-545.411497
HF Energy-545.248991
Nuclear repulsion energy96.531740
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 B2PLYP=FULL/3-21G
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 855 814 0.06 6.28 0.19 0.32
2 A1 405 386 21.69 6.46 0.74 0.85
3 B2 1010 961 2.68 12.96 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1134.8 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1080.3 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 B2PLYP=FULL/3-21G
ABC
1.39960 0.28579 0.23733

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.434
O2 0.000 1.358 -0.434
O3 0.000 -1.358 -0.434

Atom - Atom Distances (Å)
  S1 O2 O3
S11.61161.6116
O21.61162.7158
O31.61162.7158

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 114.831
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability