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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-548.551572
Energy at 298.15K-548.552482
HF Energy-548.267681
Nuclear repulsion energy107.577487
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/6-311+G(3df,2p)
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 1140 1140 23.39 35.62 0.15 0.26
2 A1 511 511 26.91 2.66 0.60 0.75
3 B2 1349 1349 185.74 10.97 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1499.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1499.8 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/6-311+G(3df,2p)
ABC
1.98995 0.34030 0.29061

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.364
O2 0.000 1.244 -0.364
O3 0.000 -1.244 -0.364

Atom - Atom Distances (Å)
  S1 O2 O3
S11.44161.4416
O21.44162.4888
O31.44162.4888

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 119.353
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability