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

using model chemistry: MP3/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 MP3/cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at MP3/cc-pV(T+d)Z
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pV(T+d)Z
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3H)

Jump to S1C1
Energy calculated at MP3/cc-pV(T+d)Z
 hartrees
Energy at 0K-1193.162561
Energy at 298.15K-1193.163083
HF Energy-1192.617065
Nuclear repulsion energy194.982398
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 MP3/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' 621 621 0.00      
2 E' 472 472 0.47      
2 E' 472 472 0.47      

Unscaled Zero Point Vibrational Energy (zpe) 782.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 782.7 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 MP3/cc-pV(T+d)Z
ABC
0.24273 0.24273 0.12136

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pV(T+d)Z

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.203 0.000
S2 1.042 -0.602 0.000
S3 -1.042 -0.602 0.000

Atom - Atom Distances (Å)
  S1 S2 S3
S12.08432.0843
S22.08432.0843
S32.08432.0843

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