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All results from a given calculation for GeCl4 (Germanium Tetrachloride)

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 TD 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-3894.957184
Energy at 298.15K-3894.957445
HF Energy-3894.721601
Nuclear repulsion energy773.751698
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 A1 362 345 0.00      
2 E 118 112 0.00      
2 E 118 112 0.00      
3 T2 438 418 71.62      
3 T2 438 418 71.62      
3 T2 438 418 71.62      
4 T2 161 154 18.93      
4 T2 161 154 18.93      
4 T2 161 154 18.93      

Unscaled Zero Point Vibrational Energy (zpe) 1196.8 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1142.3 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
ABC
0.03687 0.03687 0.03687

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.000
Cl2 1.278 1.278 1.278
Cl3 -1.278 -1.278 1.278
Cl4 -1.278 1.278 -1.278
Cl5 1.278 -1.278 -1.278

Atom - Atom Distances (Å)
  Ge1 Cl2 Cl3 Cl4 Cl5
Ge12.21442.21442.21442.2144
Cl22.21443.61613.61613.6161
Cl32.21443.61613.61613.6161
Cl42.21443.61613.61613.6161
Cl52.21443.61613.61613.6161

picture of Germanium Tetrachloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Ge1 Cl3 109.471 Cl2 Ge1 Cl4 109.471
Cl2 Ge1 Cl5 109.471 Cl3 Ge1 Cl4 109.471
Cl3 Ge1 Cl5 109.471 Cl4 Ge1 Cl5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability