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

using model chemistry: TPSSh/aug-cc-pVDZ

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 TPSSh/aug-cc-pVDZ
 hartrees
Energy at 0K-1085.974816
Energy at 298.15K-1085.974539
HF Energy-1085.974816
Nuclear repulsion energy156.409110
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 TPSSh/aug-cc-pVDZ
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 507 490 0.00      
2 Σu 909 880 151.79      
3 Πu 182 176 6.50      
3 Πu 182 176 6.50      

Unscaled Zero Point Vibrational Energy (zpe) 889.5 cm-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 860.5 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 TPSSh/aug-cc-pVDZ
B
0.06942

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/aug-cc-pVDZ

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 1.949
S3 0.000 0.000 -1.949

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.94881.9488
S21.94883.8975
S31.94883.8975

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 TPSSh/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.198      
2 S -0.099      
3 S -0.099      


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


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.404 0.000 0.000
y 0.000 7.404 0.000
z 0.000 0.000 16.450


<r2> (average value of r2) Å2
<r2> 146.060
(<r2>)1/2 12.086