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

using model chemistry: HF/cc-pCVTZ

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 HF/cc-pCVTZ
 hartrees
Energy at 0K-1084.092767
Energy at 298.15K-1084.092651
HF Energy-1084.092767
Nuclear repulsion energy160.183470
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 HF/cc-pCVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σg 557 508 0.00      
2 Σu 972 887 265.29      
3 Πu 218 199 17.54      
3 Πu 218 199 17.54      

Unscaled Zero Point Vibrational Energy (zpe) 982.7 cm-1
Scaled (by 0.9131) Zero Point Vibrational Energy (zpe) 897.3 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 HF/cc-pCVTZ
B
0.07281

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

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 1.903
S3 0.000 0.000 -1.903

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.90291.9029
S21.90293.8057
S31.90293.8057

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
Charges from optimized geometry at HF/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.488      
2 S -0.244      
3 S -0.244      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.414 0.000 0.000
y 0.000 -38.414 0.000
z 0.000 0.000 -43.460
Traceless
 xyz
x 2.523 0.000 0.000
y 0.000 2.523 0.000
z 0.000 0.000 -5.046
Polar
3z2-r2-10.091
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.996 0.000 0.000
y 0.000 5.996 0.000
z 0.000 0.000 13.841


<r2> (average value of r2) Å2
<r2> 140.911
(<r2>)1/2 11.871