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

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-3894.953821
Energy at 298.15K-3894.954130
HF Energy-3894.722155
Nuclear repulsion energy776.596886
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 CID/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 370 344 0.00      
2 E 120 112 0.00      
2 E 120 112 0.00      
3 T2 446 416 72.61      
3 T2 446 416 72.61      
3 T2 446 416 72.61      
4 T2 163 152 20.84      
4 T2 163 152 20.84      
4 T2 163 152 20.84      

Unscaled Zero Point Vibrational Energy (zpe) 1218.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1135.1 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 CID/3-21G
ABC
0.03714 0.03714 0.03714

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.000
Cl2 1.274 1.274 1.274
Cl3 -1.274 -1.274 1.274
Cl4 -1.274 1.274 -1.274
Cl5 1.274 -1.274 -1.274

Atom - Atom Distances (Å)
  Ge1 Cl2 Cl3 Cl4 Cl5
Ge12.20632.20632.20632.2063
Cl22.20633.60293.60293.6029
Cl32.20633.60293.60293.6029
Cl42.20633.60293.60293.6029
Cl52.20633.60293.60293.6029

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