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

using model chemistry: CCD/6-311G*

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 CCD/6-311G*
 hartrees
Energy at 0K-1084.386139
Energy at 298.15K-1084.385864
HF Energy-1084.038097
Nuclear repulsion energy159.007260
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 CCD/6-311G*
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 533 509 0.00      
2 Σu 946 903 209.74      
3 Πu 176 168 10.34      
3 Πu 176 168 10.34      

Unscaled Zero Point Vibrational Energy (zpe) 915.3 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 874.2 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 CCD/6-311G*
B
0.07174

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

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 1.917
S3 0.000 0.000 -1.917

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.91691.9169
S21.91693.8339
S31.91693.8339

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