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

using model chemistry: HF/CEP-121G

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 HF/CEP-121G
 hartrees
Energy at 0K-23.559464
Energy at 298.15K-23.558968
HF Energy-23.559464
Nuclear repulsion energy17.298187
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 HF/CEP-121G
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 454 414 0.00      
2 Σu 786 717 153.56      
3 Πu 137 125 17.28      
3 Πu 137 125 17.28      

Unscaled Zero Point Vibrational Energy (zpe) 756.9 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 690.7 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 HF/CEP-121G
B
0.06467

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

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 2.019
S3 0.000 0.000 -2.019

Atom - Atom Distances (Å)
  Si1 S2 S3
Si12.01902.0190
S22.01904.0381
S32.01904.0381

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 HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.477      
2 S -0.239      
3 S -0.239      


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 -37.053 0.000 0.000
y 0.000 -37.053 0.000
z 0.000 0.000 -49.497
Traceless
 xyz
x 6.222 0.000 0.000
y 0.000 6.222 0.000
z 0.000 0.000 -12.444
Polar
3z2-r2-24.887
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 4.108 0.000 0.000
y 0.000 4.108 0.000
z 0.000 0.000 17.069


<r2> (average value of r2) Å2
<r2> 74.652
(<r2>)1/2 8.640