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

using model chemistry: mPW1PW91/6-31G**

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 mPW1PW91/6-31G**
 hartrees
Energy at 0K-1085.907809
Energy at 298.15K-1085.907486
HF Energy-1085.907809
Nuclear repulsion energy158.134641
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 mPW1PW91/6-31G**
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 521 496 0.00      
2 Σu 929 884 177.41      
3 Πu 165 157 9.14      
3 Πu 165 157 9.14      

Unscaled Zero Point Vibrational Energy (zpe) 890.4 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 847.2 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 mPW1PW91/6-31G**
B
0.07096

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

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 1.928
S3 0.000 0.000 -1.928

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.92751.9275
S21.92753.8550
S31.92753.8550

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 mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.443      
2 S -0.222      
3 S -0.222      


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 -38.050 0.000 0.000
y 0.000 -38.050 0.000
z 0.000 0.000 -43.076
Traceless
 xyz
x 2.513 0.000 0.000
y 0.000 2.513 0.000
z 0.000 0.000 -5.026
Polar
3z2-r2-10.052
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 4.557 0.000 0.000
y 0.000 4.557 0.000
z 0.000 0.000 15.171


<r2> (average value of r2) Å2
<r2> 143.701
(<r2>)1/2 11.988