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

using model chemistry: CCSD(T)=FULL/cc-pV(T+d)Z

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)=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-1084.895360
Energy at 298.15K-1084.895152
HF Energy-1084.092717
Nuclear repulsion energy158.509221
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)=FULL/cc-pV(T+d)Z
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 524 502        
2 Σu 942 904        
3 Πu 198 190        
3 Πu 198 190        

Unscaled Zero Point Vibrational Energy (zpe) 930.9 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 892.8 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 CCSD(T)=FULL/cc-pV(T+d)Z
B
0.07129

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pV(T+d)Z

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 1.923
S3 0.000 0.000 -1.923

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.92311.9231
S21.92313.8461
S31.92313.8461

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