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

using model chemistry: PBEPBE/6-31G*

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 PBEPBE/6-31G*
 hartrees
Energy at 0K-1085.382154
Energy at 298.15K-1085.381762
HF Energy-1085.382154
Nuclear repulsion energy156.320976
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 PBEPBE/6-31G*
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 495 488 0.00      
2 Σu 892 879 133.35      
3 Πu 154 152 5.71      
3 Πu 154 152 5.71      

Unscaled Zero Point Vibrational Energy (zpe) 847.6 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 835.5 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 PBEPBE/6-31G*
B
0.06934

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G*

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 1.950
S3 0.000 0.000 -1.950

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.94991.9499
S21.94993.8997
S31.94993.8997

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 PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.358      
2 S -0.179      
3 S -0.179      


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 -38.231 0.000 0.000
y 0.000 -38.231 0.000
z 0.000 0.000 -41.926
Traceless
 xyz
x 1.847 0.000 0.000
y 0.000 1.847 0.000
z 0.000 0.000 -3.695
Polar
3z2-r2-7.389
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 4.664 0.000 0.000
y 0.000 4.664 0.000
z 0.000 0.000 15.824


<r2> (average value of r2) Å2
<r2> 146.312
(<r2>)1/2 12.096