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All results from a given calculation for GeS2 (Germanium disulfide)

using model chemistry: wB97X-D/6-311G**

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 wB97X-D/6-311G**
 hartrees
Energy at 0K-2873.455979
Energy at 298.15K 
HF Energy-2873.455979
Nuclear repulsion energy305.218966
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 wB97X-D/6-311G**
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 501 479 0.00      
2 Σu 672 643 125.39      
3 Πu 128 122 6.30      
3 Πu 128 122 6.30      

Unscaled Zero Point Vibrational Energy (zpe) 714.2 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 683.1 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 wB97X-D/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.000
S2 0.000 0.000 1.997
S3 0.000 0.000 -1.997

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge11.99731.9973
S21.99733.9946
S31.99733.9946

picture of Germanium disulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 Ge1 S3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.447      
2 S -0.223      
3 S -0.223      


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 -42.849 0.000 0.000
y 0.000 -42.849 0.000
z 0.000 0.000 -48.018
Traceless
 xyz
x 2.584 0.000 0.000
y 0.000 2.584 0.000
z 0.000 0.000 -5.169
Polar
3z2-r2-10.337
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 5.071 0.000 0.000
y 0.000 5.071 0.000
z 0.000 0.000 17.222


<r2> (average value of r2) Å2
<r2> 155.493
(<r2>)1/2 12.470