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

using model chemistry: PBEPBE/3-21G*

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/3-21G*
 hartrees
Energy at 0K-1080.232410
Energy at 298.15K-1080.232095
HF Energy-1080.232410
Nuclear repulsion energy157.231687
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/3-21G*
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 511 487 0.00      
2 Σu 920 877 120.32      
3 Πu 171 163 7.11      
3 Πu 171 163 7.11      

Unscaled Zero Point Vibrational Energy (zpe) 886.1 cm-1
Scaled (by 0.9535) 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 PBEPBE/3-21G*
B
0.07015

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G*

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 1.939
S3 0.000 0.000 -1.939

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.93861.9386
S21.93863.8772
S31.93863.8772

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/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.609      
2 S -0.304      
3 S -0.304      


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 -38.331 0.000 0.000
y 0.000 -38.331 0.000
z 0.000 0.000 -42.354
Traceless
 xyz
x 2.011 0.000 0.000
y 0.000 2.011 0.000
z 0.000 0.000 -4.023
Polar
3z2-r2-8.046
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 4.296 0.000 0.000
y 0.000 4.296 0.000
z 0.000 0.000 15.063


<r2> (average value of r2) Å2
<r2> 145.037
(<r2>)1/2 12.043