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

using model chemistry: CCSD(T)/cc-pCVTZ

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(T)/cc-pCVTZ
 hartrees
Energy at 0K-1084.585485
Energy at 298.15K-1084.585239
HF Energy-1084.091662
Nuclear repulsion energy157.740110
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(T)/cc-pCVTZ
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 515 498        
2 Σu 923 891        
3 Πu 188 181        
3 Πu 188 181        

Unscaled Zero Point Vibrational Energy (zpe) 906.5 cm-1
Scaled (by 0.966) Zero Point Vibrational Energy (zpe) 875.7 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(T)/cc-pCVTZ
B
0.07061

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pCVTZ

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 1.932
S3 0.000 0.000 -1.932

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.93221.9322
S21.93223.8645
S31.93223.8645

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