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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-311G*
 hartrees
Energy at 0K-1085.986239
Energy at 298.15K-1085.985917
HF Energy-1085.986239
Nuclear repulsion energy157.631829
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 B3LYPultrafine/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 504 487 0.00      
2 Σu 903 872 177.07      
3 Πu 171 165 9.75      
3 Πu 171 165 9.75      

Unscaled Zero Point Vibrational Energy (zpe) 874.4 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 844.9 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 B3LYPultrafine/6-311G*
B
0.07051

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/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 1.934
S3 0.000 0.000 -1.934

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.93371.9337
S21.93373.8673
S31.93373.8673

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 B3LYPultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.628      
2 S -0.314      
3 S -0.314      


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 -38.936 0.000 0.000
y 0.000 -38.936 0.000
z 0.000 0.000 -44.327
Traceless
 xyz
x 2.696 0.000 0.000
y 0.000 2.696 0.000
z 0.000 0.000 -5.391
Polar
3z2-r2-10.782
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 4.727 0.000 0.000
y 0.000 4.727 0.000
z 0.000 0.000 16.820


<r2> (average value of r2) Å2
<r2> 145.090
(<r2>)1/2 12.045