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

using model chemistry: QCISD(T)/aug-cc-pVTZ

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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-1084.586386
Energy at 298.15K-1084.586121
HF Energy-1084.087186
Nuclear repulsion energy157.041989
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 QCISD(T)/aug-cc-pVTZ
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 507 490        
2 Σu 909 879        
3 Πu 186 179        
3 Πu 186 179        

Unscaled Zero Point Vibrational Energy (zpe) 893.7 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 864.0 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 QCISD(T)/aug-cc-pVTZ
B
0.06999

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

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 1.941
S3 0.000 0.000 -1.941

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.94081.9408
S21.94083.8816
S31.94083.8816

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