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

using model chemistry: CCSD(T)/aug-cc-pVTZ

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 CCSD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-2871.119116
Energy at 298.15K-2871.119081
HF Energy-2870.545839
Nuclear repulsion energy303.194094
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 CCSD(T)/aug-cc-pVTZ
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 485 471        
2 Σu 656 637        
3 Πu 123 119        
3 Πu 123 119        

Unscaled Zero Point Vibrational Energy (zpe) 693.3 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 672.4 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 CCSD(T)/aug-cc-pVTZ
B
0.06522

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVTZ

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 2.011
S3 0.000 0.000 -2.011

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge12.01062.0106
S22.01064.0211
S32.01064.0211

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