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

using model chemistry: CCSD(T)=FULL/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-548.452968
Energy at 298.15K 
HF Energy-547.304613
Nuclear repulsion energy107.618177
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 CCSD(T)=FULL/aug-cc-pCVTZ
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 1159 1159        
2 A1 511 511        
3 B2 1369 1369        

Unscaled Zero Point Vibrational Energy (zpe) 1519.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1519.8 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 CCSD(T)=FULL/aug-cc-pCVTZ
ABC
1.97857 0.34121 0.29102

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.365
O2 0.000 1.243 -0.365
O3 0.000 -1.243 -0.365

Atom - Atom Distances (Å)
  S1 O2 O3
S11.44131.4413
O21.44132.4855
O31.44132.4855

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 119.143
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability