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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-1080.066230
Energy at 298.15K-1080.065771
HF Energy-1080.066230
Nuclear repulsion energy152.285100
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 465 448 0.00      
2 Σu 842 811 89.76      
3 Πu 142 137 7.92      
3 Πu 142 137 7.92      

Unscaled Zero Point Vibrational Energy (zpe) 795.8 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 766.6 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 HSEh1PBE/3-21G
B
0.06581

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 2.002
S3 0.000 0.000 -2.002

Atom - Atom Distances (Å)
  Si1 S2 S3
Si12.00152.0015
S22.00154.0031
S32.00154.0031

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 0.677      
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 -39.456 0.000 0.000
y 0.000 -39.456 0.000
z 0.000 0.000 -47.542
Traceless
 xyz
x 4.043 0.000 0.000
y 0.000 4.043 0.000
z 0.000 0.000 -8.086
Polar
3z2-r2-16.172
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 3.634 0.000 0.000
y 0.000 3.634 0.000
z 0.000 0.000 16.487


<r2> (average value of r2) Å2
<r2> 154.526
(<r2>)1/2 12.431