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

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-1079.168131
Energy at 298.15K-1079.167880
HF Energy-1078.864337
Nuclear repulsion energy159.878546
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 CID/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 558 519 0.00      
2 Σu 983 915 191.71      
3 Πu 177 164 13.83      
3 Πu 177 164 13.83      

Unscaled Zero Point Vibrational Energy (zpe) 947.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 881.4 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 CID/3-21G*
B
0.07253

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 1.906
S3 0.000 0.000 -1.906

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.90651.9065
S21.90653.8130
S31.90653.8130

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