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

using model chemistry: CCSD/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes D3H 1A1'

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at CCSD/cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at CCSD/cc-pV(T+d)Z
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pV(T+d)Z
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3H)

Jump to S1C1
Energy calculated at CCSD/cc-pV(T+d)Z
 hartrees
Energy at 0K-1193.161546
Energy at 298.15K-1193.162074
HF Energy-1192.617211
Nuclear repulsion energy195.262906
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/cc-pV(T+d)Z
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' 627 627 0.00      
2 E' 474 474 0.52      
2 E' 474 474 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 787.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 787.9 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/cc-pV(T+d)Z
ABC
0.24343 0.24343 0.12171

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pV(T+d)Z

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.202 0.000
S2 1.041 -0.601 0.000
S3 -1.041 -0.601 0.000

Atom - Atom Distances (Å)
  S1 S2 S3
S12.08132.0813
S22.08132.0813
S32.08132.0813

picture of Sulfur trimer state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 S1 S3 60.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability