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

using model chemistry: B97D3/aug-cc-pVTZ

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 B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-1085.989963
Energy at 298.15K-1085.989660
HF Energy-1085.989963
Nuclear repulsion energy157.134748
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 B97D3/aug-cc-pVTZ
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 494 487 0.00      
2 Σu 888 875 144.63      
3 Πu 178 175 5.83      
3 Πu 178 175 5.83      

Unscaled Zero Point Vibrational Energy (zpe) 869.2 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 855.9 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 B97D3/aug-cc-pVTZ
B
0.07006

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

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 1.940
S3 0.000 0.000 -1.940

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.93981.9398
S21.93983.8796
S31.93983.8796

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 B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.841      
2 S -0.420      
3 S -0.420      


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 -38.291 0.000 0.000
y 0.000 -38.291 0.000
z 0.000 0.000 -40.670
Traceless
 xyz
x 1.189 0.000 0.000
y 0.000 1.189 0.000
z 0.000 0.000 -2.379
Polar
3z2-r2-4.757
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 7.810 0.000 0.000
y 0.000 7.810 0.000
z 0.000 0.000 16.589


<r2> (average value of r2) Å2
<r2> 144.818
(<r2>)1/2 12.034