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

using model chemistry: LSDA/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 LSDA/6-311G*
 hartrees
Energy at 0K-2868.883933
Energy at 298.15K-2868.883882
HF Energy-2868.883933
Nuclear repulsion energy305.225138
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 LSDA/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 484 476 0.00      
2 Σu 663 652 92.31      
3 Πu 120 118 3.15      
3 Πu 120 118 3.15      

Unscaled Zero Point Vibrational Energy (zpe) 693.0 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 681.7 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 LSDA/6-311G*
B
0.06609

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/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
S21.99733.9945
S31.99733.9945

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 LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.353      
2 S -0.176      
3 S -0.176      


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 -43.089 0.000 0.000
y 0.000 -43.089 0.000
z 0.000 0.000 -45.761
Traceless
 xyz
x 1.336 0.000 0.000
y 0.000 1.336 0.000
z 0.000 0.000 -2.672
Polar
3z2-r2-5.344
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 5.230 0.000 0.000
y 0.000 5.230 0.000
z 0.000 0.000 17.890


<r2> (average value of r2) Å2
<r2> 155.117
(<r2>)1/2 12.455