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

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-2873.533814
Energy at 298.15K-2873.533769
HF Energy-2873.533814
Nuclear repulsion energy303.124195
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/Def2TZVPP
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 477 459 0.00      
2 Σu 649 624 88.74      
3 Πu 125 120 4.49      
3 Πu 125 120 4.49      

Unscaled Zero Point Vibrational Energy (zpe) 687.2 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 661.5 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/Def2TZVPP
B
0.06518

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Def2TZVPP

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 2.013
S3 0.000 0.000 -2.013

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge12.01352.0135
S22.01354.0270
S32.01354.0270

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/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.524      
2 S -0.262      
3 S -0.262      


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 -42.731 0.000 0.000
y 0.000 -42.731 0.000
z 0.000 0.000 -46.061
Traceless
 xyz
x 1.665 0.000 0.000
y 0.000 1.665 0.000
z 0.000 0.000 -3.329
Polar
3z2-r2-6.658
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 6.180 0.000 0.000
y 0.000 6.180 0.000
z 0.000 0.000 17.276


<r2> (average value of r2) Å2
<r2> 156.807
(<r2>)1/2 12.522