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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-2868.660917
Energy at 298.15K-2868.660850
HF Energy-2868.315601
Nuclear repulsion energy302.160126
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 QCISD/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 486 457 0.00      
2 Σu 653 615 83.74      
3 Πu 117 110 5.00      
3 Πu 117 110 5.00      

Unscaled Zero Point Vibrational Energy (zpe) 686.0 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 645.8 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 QCISD/6-31G**
B
0.06477

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 2.018
S3 0.000 0.000 -2.018

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge12.01752.0175
S22.01754.0350
S32.01754.0350

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