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

using model chemistry: CBS-Q

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 CBS-Q
 hartrees
Energy at 0K-2871.261178
Energy at 298.15K-2871.256129
HF Energy-2868.358377
Nuclear repulsion energy306.840361
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 CBS-Q
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σg 522 522 0.00      
2 Σu 683 683 156.72      
3 Πu 141 141 12.70      
3 Πu 141 141 12.70      

Unscaled Zero Point Vibrational Energy (zpe) 743.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 743.9 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 CBS-Q
B
0.06549

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

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 1.982
S3 0.000 0.000 -1.982

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge11.98181.9818
S21.98183.9637
S31.98183.9637

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