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

using model chemistry: B3LYP/SDD

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 B3LYP/SDD
 hartrees
Energy at 0K-800.173937
Energy at 298.15K-800.173654
HF Energy-800.173937
Nuclear repulsion energy64.699121
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 B3LYP/SDD
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 408 392 0.00      
2 Σu 569 547 37.83      
3 Πu 89 85 3.40      
3 Πu 89 85 3.40      

Unscaled Zero Point Vibrational Energy (zpe) 576.9 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 554.6 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 B3LYP/SDD
B
0.06013

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

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 2.094
S3 0.000 0.000 -2.094

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge12.09382.0938
S22.09384.1877
S32.09384.1877

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 B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.430      
2 S -0.215      
3 S -0.215      


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 -38.573 0.000 0.000
y 0.000 -38.573 0.000
z 0.000 0.000 -45.883
Traceless
 xyz
x 3.655 0.000 0.000
y 0.000 3.655 0.000
z 0.000 0.000 -7.310
Polar
3z2-r2-14.621
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 3.260 0.000 0.000
y 0.000 3.260 0.000
z 0.000 0.000 17.279


<r2> (average value of r2) Å2
<r2> 165.907
(<r2>)1/2 12.880