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All results from a given calculation for S4 (Sulfur tetramer)

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-39.778282
Energy at 298.15K 
HF Energy-39.545581
Nuclear repulsion energy44.177023
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 MP2/CEP-121G
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 406 396 0.00 28.10 0.06 0.11
2 A1 151 147 0.00 7.81 0.75 0.86
3 B1 348 340 0.00 20.09 0.75 0.86
4 B2 247 241 0.04 12.44 0.75 0.86
5 E 328 320 0.00 7.25 0.75 0.86
5 E 328 320 0.00 7.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 904.1 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 882.4 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 MP2/CEP-121G
ABC
0.09433 0.09433 0.05183

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.595 0.355
S2 0.000 -1.595 0.355
S3 -1.595 0.000 -0.355
S4 1.595 0.000 -0.355

Atom - Atom Distances (Å)
  S1 S2 S3 S4
S13.18952.36422.3642
S23.18952.36422.3642
S32.36422.36423.1895
S42.36422.36423.1895

picture of Sulfur tetramer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 S4 47.581 S1 S3 S4 47.581
S2 S1 S3 47.581 S2 S4 S3 47.581
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability