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: BLYP/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 BLYP/cc-pVDZ
 hartrees
Energy at 0K-2873.468964
Energy at 298.15K-2873.468834
HF Energy-2873.468964
Nuclear repulsion energy297.303047
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 BLYP/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 443 444 0.00      
2 Σu 610 611 65.46      
3 Πu 114 114 3.16      
3 Πu 114 114 3.16      

Unscaled Zero Point Vibrational Energy (zpe) 639.9 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 640.9 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 BLYP/cc-pVDZ
B
0.06270

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/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 2.050
S3 0.000 0.000 -2.050

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge12.05052.0505
S22.05054.1009
S32.05054.1009

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 BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.375      
2 S -0.187      
3 S -0.187      


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 -42.477 0.000 0.000
y 0.000 -42.477 0.000
z 0.000 0.000 -44.980
Traceless
 xyz
x 1.251 0.000 0.000
y 0.000 1.251 0.000
z 0.000 0.000 -2.502
Polar
3z2-r2-5.005
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 4.866 0.000 0.000
y 0.000 4.866 0.000
z 0.000 0.000 16.692


<r2> (average value of r2) Å2
<r2> 161.594
(<r2>)1/2 12.712