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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-1084.377037
Energy at 298.15K-1084.376782
HF Energy-1084.040659
Nuclear repulsion energy156.245777
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/cc-pVDZ
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 520 495 0.00      
2 Σu 940 896 120.92      
3 Πu 185 176 8.43      
3 Πu 185 176 8.43      

Unscaled Zero Point Vibrational Energy (zpe) 914.6 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 871.2 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 MP2/cc-pVDZ
B
0.06927

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

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 1.951
S3 0.000 0.000 -1.951

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.95081.9508
S21.95083.9016
S31.95083.9016

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