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

using model chemistry: PBEPBE/6-311G**

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/6-311G**
 hartrees
Energy at 0K-1085.456960
Energy at 298.15K-1085.456612
HF Energy-1085.456960
Nuclear repulsion energy156.723229
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/6-311G**
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 494 490 0.00      
2 Σu 892 884 145.87      
3 Πu 164 163 7.02      
3 Πu 164 163 7.02      

Unscaled Zero Point Vibrational Energy (zpe) 857.3 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 849.5 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/6-311G**
B
0.06970

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G**

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 1.945
S3 0.000 0.000 -1.945

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.94491.9449
S21.94493.8897
S31.94493.8897

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/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.570      
2 S -0.285      
3 S -0.285      


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 -38.877 0.000 0.000
y 0.000 -38.877 0.000
z 0.000 0.000 -43.083
Traceless
 xyz
x 2.103 0.000 0.000
y 0.000 2.103 0.000
z 0.000 0.000 -4.206
Polar
3z2-r2-8.412
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 4.774 0.000 0.000
y 0.000 4.774 0.000
z 0.000 0.000 17.198


<r2> (average value of r2) Å2
<r2> 146.198
(<r2>)1/2 12.091