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

using model chemistry: QCISD(TQ)/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 QCISD(TQ)/STO-3G
 hartrees
Energy at 0K-540.915127
Energy at 298.15K-540.915242
HF Energy-540.623850
Nuclear repulsion energy93.729830
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 QCISD(TQ)/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 823 823        
2 A1 375 375        
3 B2 247 247        

Unscaled Zero Point Vibrational Energy (zpe) 722.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 722.7 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 QCISD(TQ)/STO-3G
ABC
0.92068 0.31434 0.23434

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.535
O2 0.000 1.295 -0.535
O3 0.000 -1.295 -0.535

Atom - Atom Distances (Å)
  S1 O2 O3
S11.67971.6797
O21.67972.5895
O31.67972.5895

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 100.855
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability