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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-24.012089
Energy at 298.15K-24.011780
HF Energy-23.672734
Nuclear repulsion energy17.951166
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/CEP-121G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σg 517 492 0.00      
2 Σu 933 889 147.05      
3 Πu 170 162 7.17      
3 Πu 170 162 7.17      

Unscaled Zero Point Vibrational Energy (zpe) 894.8 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 852.6 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/CEP-121G*
B
0.06965

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

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 1.946
S3 0.000 0.000 -1.946

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.94561.9456
S21.94563.8912
S31.94563.8912

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