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

using model chemistry: B2PLYP/TZVP

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 B2PLYP/TZVP
 hartrees
Energy at 0K-1085.535087
Energy at 298.15K-1085.534813
HF Energy-1085.415925
Nuclear repulsion energy157.268079
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 B2PLYP/TZVP
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 508 485 0.00      
2 Σu 920 878 146.52      
3 Πu 183 174 8.90      
3 Πu 183 174 8.90      

Unscaled Zero Point Vibrational Energy (zpe) 896.5 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 855.6 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 B2PLYP/TZVP
B
0.07018

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/TZVP

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 1.938
S3 0.000 0.000 -1.938

Atom - Atom Distances (Å)
  Si1 S2 S3
Si11.93811.9381
S21.93813.8763
S31.93813.8763

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 B2PLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.488      
2 S -0.244      
3 S -0.244      


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 -38.459 0.000 0.000
y 0.000 -38.459 0.000
z 0.000 0.000 -42.859
Traceless
 xyz
x 2.200 0.000 0.000
y 0.000 2.200 0.000
z 0.000 0.000 -4.400
Polar
3z2-r2-8.801
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 4.820 0.000 0.000
y 0.000 4.820 0.000
z 0.000 0.000 15.961


<r2> (average value of r2) Å2
<r2> 145.140
(<r2>)1/2 12.047