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

using model chemistry: LSDA/STO-3G

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/STO-3G
 hartrees
Energy at 0K-2835.854750
Energy at 298.15K-2835.854609
HF Energy-2835.854750
Nuclear repulsion energy319.499869
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/STO-3G
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 582 521 0.00      
2 Σu 680 609 17.61      
3 Πu 102 92 0.36      
3 Πu 102 92 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 733.0 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 656.4 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/STO-3G
B
0.07242

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

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 1.908
S3 0.000 0.000 -1.908

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge11.90801.9080
S21.90803.8160
S31.90803.8160

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/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.082      
2 S -0.041      
3 S -0.041      


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 -36.606 0.000 0.000
y 0.000 -36.606 0.000
z 0.000 0.000 -40.681
Traceless
 xyz
x 2.037 0.000 0.000
y 0.000 2.037 0.000
z 0.000 0.000 -4.075
Polar
3z2-r2-8.150
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 1.542 0.000 0.000
y 0.000 1.542 0.000
z 0.000 0.000 9.443


<r2> (average value of r2) Å2
<r2> 140.209
(<r2>)1/2 11.841