return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for SO2 (Sulfur dioxide)

using model chemistry: CCSD(T)/LANL2DZ

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)/LANL2DZ
 hartrees
Energy at 0K-159.760478
Energy at 298.15K-159.761066
HF Energy-159.360602
Nuclear repulsion energy43.038412
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)/LANL2DZ
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 766 722        
2 A1 360 339        
3 B2 777 733        

Unscaled Zero Point Vibrational Energy (zpe) 951.4 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 897.2 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)/LANL2DZ
ABC
1.22834 0.28008 0.22807

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.463
O2 0.000 1.372 -0.463
O3 0.000 -1.372 -0.463

Atom - Atom Distances (Å)
  S1 O2 O3
S11.65521.6552
O21.65522.7434
O31.65522.7434

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 111.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability