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

using model chemistry: CCSD(T)/aug-cc-pVQZ

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)/aug-cc-pVQZ
 hartrees
Energy at 0K-548.054444
Energy at 298.15K 
HF Energy-547.311697
Nuclear repulsion energy107.528075
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)/aug-cc-pVQZ
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 1157 1112        
2 A1 516 496        
3 B2 1361 1309        

Unscaled Zero Point Vibrational Energy (zpe) 1516.9 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 1458.4 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)/aug-cc-pVQZ
ABC
1.95845 0.34148 0.29078

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.367
O2 0.000 1.242 -0.367
O3 0.000 -1.242 -0.367

Atom - Atom Distances (Å)
  S1 O2 O3
S11.44271.4427
O21.44272.4845
O31.44272.4845

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 118.867
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability