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: TPSSh/6-31G**

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/6-31G**
 hartrees
Energy at 0K-1085.910847
Energy at 298.15K-1085.910508
HF Energy-1085.910847
Nuclear repulsion energy157.511351
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/6-31G**
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 512 491 0.00      
2 Σu 917 880 160.59      
3 Πu 163 156 7.77      
3 Πu 163 156 7.77      

Unscaled Zero Point Vibrational Energy (zpe) 877.9 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 841.7 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 TPSSh/6-31G**
B
0.07040

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G**

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 1.935
S3 0.000 0.000 -1.935

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.93511.9351
S21.93513.8703
S31.93513.8703

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/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.448      
2 S -0.224      
3 S -0.224      


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 4.578 0.000 0.000
y 0.000 4.578 0.000
z 0.000 0.000 15.397


<r2> (average value of r2) Å2
<r2> 144.589
(<r2>)1/2 12.025