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All results from a given calculation for SiS2 (Silicon disulfide)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-1079.186080
Energy at 298.15K-1079.185779
HF Energy-1078.863894
Nuclear repulsion energy158.817070
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 MP2/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 541 515 0.00      
2 Σu 974 927 120.97      
3 Πu 165 157 9.07      
3 Πu 165 157 9.07      

Unscaled Zero Point Vibrational Energy (zpe) 922.3 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 877.4 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 MP2/3-21G*
B
0.07157

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
S2 0.000 0.000 1.919
S3 0.000 0.000 -1.919

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.91921.9192
S21.91923.8385
S31.91923.8385

picture of Silicon disulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 Si1 S3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability