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

using model chemistry: CID/STO-3G

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/STO-3G
 hartrees
Energy at 0K-540.844989
Energy at 298.15K-540.845780
HF Energy-540.644958
Nuclear repulsion energy97.989776
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/STO-3G
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 1099 1099 10.22      
2 A1 444 444 10.45      
3 B2 1476 1476 35.87      

Unscaled Zero Point Vibrational Energy (zpe) 1509.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1509.6 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/STO-3G
ABC
1.06836 0.33313 0.25395

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.497
O2 0.000 1.258 -0.497
O3 0.000 -1.258 -0.497

Atom - Atom Distances (Å)
  S1 O2 O3
S11.60271.6027
O21.60272.5154
O31.60272.5154

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 103.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability