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

using model chemistry: PBE1PBE/STO-3G

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 PBE1PBE/STO-3G
 hartrees
Energy at 0K-1073.311504
Energy at 298.15K-1073.311043
HF Energy-1073.311504
Nuclear repulsion energy159.462881
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 PBE1PBE/STO-3G
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 575 507 0.00      
2 Σu 1042 919 66.27      
3 Πu 135 119 5.90      
3 Πu 135 119 5.90      

Unscaled Zero Point Vibrational Energy (zpe) 943.6 cm-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 832.4 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 PBE1PBE/STO-3G
B
0.07216

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/STO-3G

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 1.911
S3 0.000 0.000 -1.911

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.91151.9115
S21.91153.8229
S31.91153.8229

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 PBE1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.272      
2 S -0.136      
3 S -0.136      


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 -31.347 0.000 0.000
y 0.000 -31.347 0.000
z 0.000 0.000 -38.443
Traceless
 xyz
x 3.548 0.000 0.000
y 0.000 3.548 0.000
z 0.000 0.000 -7.096
Polar
3z2-r2-14.193
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 1.261 0.000 0.000
y 0.000 1.261 0.000
z 0.000 0.000 9.487


<r2> (average value of r2) Å2
<r2> 137.973
(<r2>)1/2 11.746