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

using model chemistry: M06-2X/TZVP

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 M06-2X/TZVP
 hartrees
Energy at 0K-1085.877593
Energy at 298.15K-1085.877365
HF Energy-1085.877593
Nuclear repulsion energy158.510124
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 M06-2X/TZVP
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 531 503 0.00      
2 Σu 945 895 194.18      
3 Πu 190 180 11.34      
3 Πu 190 180 11.34      

Unscaled Zero Point Vibrational Energy (zpe) 928.6 cm-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 878.6 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 M06-2X/TZVP
B
0.07130

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/TZVP

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
Si11.92291.9229
S21.92293.8459
S31.92293.8459

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 M06-2X/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.526      
2 S -0.263      
3 S -0.263      


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 -38.269 0.000 0.000
y 0.000 -38.269 0.000
z 0.000 0.000 -43.206
Traceless
 xyz
x 2.468 0.000 0.000
y 0.000 2.468 0.000
z 0.000 0.000 -4.936
Polar
3z2-r2-9.873
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 4.860 0.000 0.000
y 0.000 4.860 0.000
z 0.000 0.000 15.368


<r2> (average value of r2) Å2
<r2> 143.257
(<r2>)1/2 11.969