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

using model chemistry: CCSD(T)/cc-pVTZ

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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-1084.576033
Energy at 298.15K-1084.575774
HF Energy-1084.086195
Nuclear repulsion energy157.220214
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 CCSD(T)/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 Σg 512 499        
2 Σu 919 895        
3 Πu 186 181        
3 Πu 186 181        

Unscaled Zero Point Vibrational Energy (zpe) 901.2 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 878.5 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 CCSD(T)/cc-pVTZ
B
0.07015

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

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 1.939
S3 0.000 0.000 -1.939

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.93861.9386
S21.93863.8772
S31.93863.8772

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