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

using model chemistry: MP2/3-21G*

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 MP2/3-21G*
 hartrees
Energy at 0K-2857.249459
Energy at 298.15K-2857.249472
HF Energy-2856.907437
Nuclear repulsion energy303.054246
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 MP2/3-21G*
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 500 476 0.00      
2 Σu 683 650 87.77      
3 Πu 133 126 4.28      
3 Πu 133 126 4.28      

Unscaled Zero Point Vibrational Energy (zpe) 724.1 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 688.9 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 MP2/3-21G*
B
0.06515

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

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 2.012
S3 0.000 0.000 -2.012

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge12.01162.0116
S22.01164.0231
S32.01164.0231

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