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: CID/3-21G*

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 CID/3-21G*
 hartrees
Energy at 0K-2857.225021
Energy at 298.15K-2857.225064
HF Energy-2856.907746
Nuclear repulsion energy304.806072
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 CID/3-21G*
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 509 474 0.00      
2 Σu 679 632 118.33      
3 Πu 140 131 7.36      
3 Πu 140 131 7.36      

Unscaled Zero Point Vibrational Energy (zpe) 734.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 683.2 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 CID/3-21G*
B
0.06591

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

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 2.000
S3 0.000 0.000 -2.000

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge12.00002.0000
S22.00004.0000
S32.00004.0000

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