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

using model chemistry: CCSD/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-41.760034
Energy at 298.15K-41.760932
HF Energy-41.257488
Nuclear repulsion energy33.403264
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/CEP-31G*
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 1139 1074 27.16      
2 A1 505 476 36.98      
3 B2 1325 1249 184.87      

Unscaled Zero Point Vibrational Energy (zpe) 1484.2 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 1399.8 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/CEP-31G*
ABC
1.86428 0.32890 0.27958

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.376
O2 0.000 1.266 -0.376
O3 0.000 -1.266 -0.376

Atom - Atom Distances (Å)
  S1 O2 O3
S11.47231.4723
O21.47232.5316
O31.47232.5316

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 118.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability