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

using model chemistry: CCSD/CEP-121G*

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-121G*
 hartrees
Energy at 0K-41.791398
Energy at 298.15K-41.792299
HF Energy-41.262548
Nuclear repulsion energy33.449630
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-121G*
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 1148 1083 29.59      
2 A1 503 474 36.06      
3 B2 1337 1261 203.80      

Unscaled Zero Point Vibrational Energy (zpe) 1493.8 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 1408.8 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-121G*
ABC
1.85678 0.33038 0.28048

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.377
O2 0.000 1.263 -0.377
O3 0.000 -1.263 -0.377

Atom - Atom Distances (Å)
  S1 O2 O3
S11.47061.4706
O21.47062.5259
O31.47062.5259

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 118.357
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability