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

using model chemistry: B97D3/3-21G

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 B97D3/3-21G
 hartrees
Energy at 0K-2860.511117
Energy at 298.15K-2860.510711
HF Energy-2860.511117
Nuclear repulsion energy 
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 B97D3/3-21G
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 410 403 0.00      
2 Σu 571 562 44.27      
3 Πu 53 52 4.15      
3 Πu 53 52 4.15      

Unscaled Zero Point Vibrational Energy (zpe) 543.8 cm-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 534.6 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 B97D3/3-21G
B
0.06023

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G

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 2.092
S3 0.000 0.000 -2.092

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge12.09212.0921
S22.09214.1843
S32.09214.1843

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 B97D3/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.650      
2 S -0.325      
3 S -0.325      


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 -43.175 0.000 0.000
y 0.000 -43.175 0.000
z 0.000 0.000 -51.150
Traceless
 xyz
x 3.987 0.000 0.000
y 0.000 3.987 0.000
z 0.000 0.000 -7.975
Polar
3z2-r2-15.949
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 3.934 0.000 0.000
y 0.000 3.934 0.000
z 0.000 0.000 17.718


<r2> (average value of r2) Å2
<r2> 168.692
(<r2>)1/2 12.988