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

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/cc-pV(T+d)Z
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pV(T+d)Z
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3H)

Jump to S1C1
Energy calculated at MP4=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-1193.497542
Energy at 298.15K-1193.498050
HF Energy-1192.617151
Nuclear repulsion energy195.144296
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 MP4=FULL/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' 615 615        
2 E' 466 466        
2 E' 466 466        

Unscaled Zero Point Vibrational Energy (zpe) 773.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 773.4 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 MP4=FULL/cc-pV(T+d)Z
ABC
0.24317 0.24317 0.12159

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/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
S12.08242.0824
S22.08242.0824
S32.08242.0824

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