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

using model chemistry: B1B95/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 B1B95/TZVP
 hartrees
Energy at 0K-2873.842428
Energy at 298.15K-2873.842403
HF Energy-2873.842428
Nuclear repulsion energy305.029720
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 B1B95/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 493 471 0.00      
2 Σu 668 639 100.89      
3 Πu 123 118 5.56      
3 Πu 123 118 5.56      

Unscaled Zero Point Vibrational Energy (zpe) 703.1 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 672.8 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 B1B95/TZVP
B
0.06600

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/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 1.999
S3 0.000 0.000 -1.999

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge11.99851.9985
S21.99853.9971
S31.99853.9971

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 B1B95/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.516      
2 S -0.258      
3 S -0.258      


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 -42.438 0.000 0.000
y 0.000 -42.438 0.000
z 0.000 0.000 -46.736
Traceless
 xyz
x 2.149 0.000 0.000
y 0.000 2.149 0.000
z 0.000 0.000 -4.297
Polar
3z2-r2-8.595
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 4.823 0.000 0.000
y 0.000 4.823 0.000
z 0.000 0.000 16.678


<r2> (average value of r2) Å2
<r2> 155.213
(<r2>)1/2 12.458