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

using model chemistry: PBE1PBE/TZVP

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 PBE1PBE/TZVP
 hartrees
Energy at 0K-2872.900989
Energy at 298.15K-2872.900961
HF Energy-2872.900989
Nuclear repulsion energy304.403070
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 PBE1PBE/TZVP
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 492 473 0.00      
2 Σu 667 640 100.76      
3 Πu 122 117 5.62      
3 Πu 122 117 5.62      

Unscaled Zero Point Vibrational Energy (zpe) 702.1 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 673.7 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 PBE1PBE/TZVP
B
0.06573

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/TZVP

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 2.003
S3 0.000 0.000 -2.003

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge12.00262.0026
S22.00264.0053
S32.00264.0053

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 PBE1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.529      
2 S -0.264      
3 S -0.264      


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 -42.621 0.000 0.000
y 0.000 -42.621 0.000
z 0.000 0.000 -46.998
Traceless
 xyz
x 2.189 0.000 0.000
y 0.000 2.189 0.000
z 0.000 0.000 -4.377
Polar
3z2-r2-8.755
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 4.847 0.000 0.000
y 0.000 4.847 0.000
z 0.000 0.000 16.762


<r2> (average value of r2) Å2
<r2> 155.871
(<r2>)1/2 12.485