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

using model chemistry: CCD/aug-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 CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-1084.422629
Energy at 298.15K-1084.422377
HF Energy-1084.047239
Nuclear repulsion energy156.351757
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/aug-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 517 498 0.00      
2 Σu 918 885 180.79      
3 Πu 187 180 8.27      
3 Πu 187 180 8.27      

Unscaled Zero Point Vibrational Energy (zpe) 903.8 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 871.8 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/aug-cc-pVDZ
B
0.06937

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-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 1.949
S3 0.000 0.000 -1.949

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.94951.9495
S21.94953.8990
S31.94953.8990

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