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

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-1079.205538
Energy at 298.15K-1079.205244
HF Energy-1078.864188
Nuclear repulsion energy159.394657
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/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 550 526 0.00      
2 Σu 973 931 164.78      
3 Πu 165 158 10.79      
3 Πu 165 158 10.79      

Unscaled Zero Point Vibrational Energy (zpe) 926.3 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 886.1 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/3-21G*
B
0.07209

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.912
S3 0.000 0.000 -1.912

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.91231.9123
S21.91233.8245
S31.91233.8245

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