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

using model chemistry: MP2=FULL/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 MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-1084.669395
Energy at 298.15K-1084.669229
HF Energy-1084.088151
Nuclear repulsion energy158.359826
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=FULL/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 529 504 0.00      
2 Σu 958 912 141.98      
3 Πu 210 200 6.95      
3 Πu 210 200 6.95      

Unscaled Zero Point Vibrational Energy (zpe) 953.6 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 907.3 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=FULL/aug-cc-pVTZ
B
0.07116

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.925
S3 0.000 0.000 -1.925

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.92481.9248
S21.92483.8495
S31.92483.8495

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