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: MP2=FULL/6-31G(2df,p)

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 MP2=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-2869.114281
Energy at 298.15K-2869.114367
HF Energy-2868.561948
Nuclear repulsion energy307.721232
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 MP2=FULL/6-31G(2df,p)
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 519 487 0.00      
2 Σu 714 671 83.61      
3 Πu 145 136 3.75      
3 Πu 145 136 3.75      

Unscaled Zero Point Vibrational Energy (zpe) 761.4 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 715.7 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 MP2=FULL/6-31G(2df,p)
B
0.06717

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

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 1.981
S3 0.000 0.000 -1.981

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge11.98111.9811
S21.98113.9621
S31.98113.9621

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