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)=FULL/SDD

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/SDD
 hartrees
Energy at 0K-547.469335
Energy at 298.15K-547.469963
HF Energy-546.965923
Nuclear repulsion energy95.298195
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/SDD
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 779 779        
2 A1 375 375        
3 B2 831 831        

Unscaled Zero Point Vibrational Energy (zpe) 992.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 992.2 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)=FULL/SDD
ABC
1.28710 0.28425 0.23283

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.453
O2 0.000 1.362 -0.453
O3 0.000 -1.362 -0.453

Atom - Atom Distances (Å)
  S1 O2 O3
S11.63491.6349
O21.63492.7231
O31.63492.7231

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 112.777
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability