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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-2868.258991
Energy at 298.15K 
HF Energy-2868.104513
Nuclear repulsion energy294.161609
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/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 447 418 0.00      
2 Σu 596 558 84.92      
3 Πu 32i 30i 6.18      
3 Πu 32i 30i 6.18      

Unscaled Zero Point Vibrational Energy (zpe) 489.3 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 457.6 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/6-31G
B
0.06138

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 2.072
S3 0.000 0.000 -2.072

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge12.07242.0724
S22.07244.1447
S32.07244.1447

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