return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HSEh1PBE/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 HSEh1PBE/3-21G*
 hartrees
Energy at 0K-1080.373151
Energy at 298.15K-1080.372890
HF Energy-1080.373151
Nuclear repulsion energy158.829271
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 HSEh1PBE/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 534 513 0.00      
2 Σu 953 915 155.67      
3 Πu 181 173 10.69      
3 Πu 181 173 10.69      

Unscaled Zero Point Vibrational Energy (zpe) 924.0 cm-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 887.0 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 HSEh1PBE/3-21G*
B
0.07158

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/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 1.919
S3 0.000 0.000 -1.919

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.91911.9191
S21.91913.8382
S31.91913.8382

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 HSEh1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.678      
2 S -0.339      
3 S -0.339      


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 -38.260 0.000 0.000
y 0.000 -38.260 0.000
z 0.000 0.000 -43.497
Traceless
 xyz
x 2.618 0.000 0.000
y 0.000 2.618 0.000
z 0.000 0.000 -5.237
Polar
3z2-r2-10.473
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 4.228 0.000 0.000
y 0.000 4.228 0.000
z 0.000 0.000 14.500


<r2> (average value of r2) Å2
<r2> 142.839
(<r2>)1/2 11.952