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

using model chemistry: MP4/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/daug-cc-pVTZ
 hartrees
Energy at 0K-1193.213344
Energy at 298.15K-1193.213726
HF Energy-1192.597839
Nuclear repulsion energy179.559350
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/daug-cc-pVTZ
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 565 565        
2 A1 251 251        
3 B2 690 690        

Unscaled Zero Point Vibrational Energy (zpe) 753.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 753.5 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/daug-cc-pVTZ
ABC
0.76878 0.09498 0.08453

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.676
S2 0.000 1.666 -0.338
S3 0.000 -1.666 -0.338

Atom - Atom Distances (Å)
  S1 S2 S3
S11.95051.9505
S21.95053.3321
S31.95053.3321

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 117.335
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability