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

using model chemistry: HSEh1PBE/cc-pVDZ

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 HSEh1PBE/cc-pVDZ
 hartrees
Energy at 0K-2872.893299
Energy at 298.15K-2872.893292
HF Energy-2872.893299
Nuclear repulsion energy303.400205
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 HSEh1PBE/cc-pVDZ
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 490 471 0.00      
2 Σu 666 641 90.84      
3 Πu 129 124 5.32      
3 Πu 129 124 5.32      

Unscaled Zero Point Vibrational Energy (zpe) 707.3 cm-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 680.4 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 HSEh1PBE/cc-pVDZ
B
0.06530

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVDZ

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 2.009
S3 0.000 0.000 -2.009

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge12.00932.0093
S22.00934.0185
S32.00934.0185

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 HSEh1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.458      
2 S -0.229      
3 S -0.229      


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 -42.330 0.000 0.000
y 0.000 -42.330 0.000
z 0.000 0.000 -45.946
Traceless
 xyz
x 1.808 0.000 0.000
y 0.000 1.808 0.000
z 0.000 0.000 -3.617
Polar
3z2-r2-7.233
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 4.821 0.000 0.000
y 0.000 4.821 0.000
z 0.000 0.000 15.758


<r2> (average value of r2) Å2
<r2> 156.380
(<r2>)1/2 12.505