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

using model chemistry: MP2/aug-cc-pVDZ

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 MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-2870.823810
Energy at 298.15K-2870.823806
HF Energy-2870.447883
Nuclear repulsion energy301.117713
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 MP2/aug-cc-pVDZ
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 488 468 0.00      
2 Σu 670 643 96.77      
3 Πu 129 124 3.87      
3 Πu 129 124 3.87      

Unscaled Zero Point Vibrational Energy (zpe) 708.2 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 679.1 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 MP2/aug-cc-pVDZ
B
0.06432

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

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 2.024
S3 0.000 0.000 -2.024

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge12.02452.0245
S22.02454.0490
S32.02454.0490

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