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

using model chemistry: CCSD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at CCSD/6-31G*
 hartrees
Energy at 0K-3911.997690
Energy at 298.15K-3911.998086
HF Energy-3911.354069
Nuclear repulsion energy805.645979
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/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 A1 391 370 0.00      
2 E 127 120        
2 E 127 120 0.00      
3 T2 457 432 89.71      
3 T2 457 432 89.71      
3 T2 457 432 89.71      
4 T2 170 161 11.63      
4 T2 170 161 11.63      
4 T2 170 161 11.63      

Unscaled Zero Point Vibrational Energy (zpe) 1263.8 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 1193.4 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/6-31G*
ABC
0.03997 0.03997 0.03997

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.000
Cl2 1.228 1.228 1.228
Cl3 -1.228 -1.228 1.228
Cl4 -1.228 1.228 -1.228
Cl5 1.228 -1.228 -1.228

Atom - Atom Distances (Å)
  Ge1 Cl2 Cl3 Cl4 Cl5
Ge12.12672.12672.12672.1267
Cl22.12673.47293.47293.4729
Cl32.12673.47293.47293.4729
Cl42.12673.47293.47293.4729
Cl52.12673.47293.47293.4729

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