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

using model chemistry: MP2/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pCVDZ
 hartrees
Energy at 0K-1192.960471
Energy at 298.15K-1192.960902
HF Energy-1192.539719
Nuclear repulsion energy178.797354
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/cc-pCVDZ
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 575 550 0.34      
2 A1 256 245 1.53      
3 B2 745 712 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 788.1 cm-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 753.4 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/cc-pCVDZ
ABC
0.75891 0.09428 0.08386

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pCVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.681
S2 0.000 1.672 -0.340
S3 0.000 -1.672 -0.340

Atom - Atom Distances (Å)
  S1 S2 S3
S11.95921.9592
S21.95923.3444
S31.95923.3444

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 117.193
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability