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

using model chemistry: CCSD=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-1084.349097
Energy at 298.15K-1084.348724
HF Energy-1083.976905
Nuclear repulsion energy158.210355
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=FULL/6-31G*
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 526 499 0.00      
2 Σu 932 885 169.89      
3 Πu 150 142 8.48      
3 Πu 150 142 8.48      

Unscaled Zero Point Vibrational Energy (zpe) 878.6 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 834.5 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=FULL/6-31G*
B
0.07103

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

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 1.927
S3 0.000 0.000 -1.927

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.92661.9266
S21.92663.8532
S31.92663.8532

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