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: B3LYP/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 B3LYP/6-31G
 hartrees
Energy at 0K-1085.831593
Energy at 298.15K-1085.830983
HF Energy-1085.831593
Nuclear repulsion energy150.314818
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 B3LYP/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 444 427 0.00      
2 Σu 802 771 93.69      
3 Πu 108 104 5.90      
3 Πu 108 104 5.90      

Unscaled Zero Point Vibrational Energy (zpe) 730.4 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 702.6 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 B3LYP/6-31G
B
0.06411

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/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 2.028
S3 0.000 0.000 -2.028

Atom - Atom Distances (Å)
  Si1 S2 S3
Si12.02782.0278
S22.02784.0556
S32.02784.0556

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 B3LYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.397      
2 S -0.199      
3 S -0.199      


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 -39.186 0.000 0.000
y 0.000 -39.186 0.000
z 0.000 0.000 -46.697
Traceless
 xyz
x 3.755 0.000 0.000
y 0.000 3.755 0.000
z 0.000 0.000 -7.511
Polar
3z2-r2-15.022
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 4.018 0.000 0.000
y 0.000 4.018 0.000
z 0.000 0.000 17.455


<r2> (average value of r2) Å2
<r2> 157.620
(<r2>)1/2 12.555