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All results from a given calculation for S3 (Sulfur trimer)

using model chemistry: CCSD/3-21G

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/3-21G
 hartrees
Energy at 0K-1186.818253
Energy at 298.15K-1186.818302
HF Energy-1186.578611
Nuclear repulsion energy162.076293
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/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 B2 476 449 4.33      
2 A1 425 401 0.33      
3 A1 186 176 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 543.9 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 512.9 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/3-21G
ABC
0.54420 0.08056 0.07017

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.804
S2 0.000 1.809 -0.402
S3 0.000 -1.809 -0.402

Atom - Atom Distances (Å)
  S1 S2 S3
S12.17392.1739
S22.17393.6180
S32.17393.6180

picture of Sulfur trimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 S1 S3 112.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability