return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3LYP/6-31G**

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/6-31G**
 hartrees
Energy at 0K-2871.407282
Energy at 298.15K-2871.407208
HF Energy-2871.407282
Nuclear repulsion energy302.381580
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/6-31G**
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 478 459 0.00      
2 Σu 646 621 93.12      
3 Πu 117 113 4.96      
3 Πu 117 113 4.96      

Unscaled Zero Point Vibrational Energy (zpe) 679.0 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 652.4 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 B3LYP/6-31G**
B
0.06486

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

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 2.016
S3 0.000 0.000 -2.016

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge12.01602.0160
S22.01604.0321
S32.01604.0321

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/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.182      
2 S -0.091      
3 S -0.091      


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 -42.613 0.000 0.000
y 0.000 -42.613 0.000
z 0.000 0.000 -46.220
Traceless
 xyz
x 1.804 0.000 0.000
y 0.000 1.804 0.000
z 0.000 0.000 -3.607
Polar
3z2-r2-7.215
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 5.103 0.000 0.000
y 0.000 5.103 0.000
z 0.000 0.000 16.476


<r2> (average value of r2) Å2
<r2> 157.427
(<r2>)1/2 12.547