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

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-3914.198280
Energy at 298.15K-3914.198731
HF Energy-3913.524988
Nuclear repulsion energy808.066347
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 CCD/6-311G**
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 400 382 0.00      
2 E 126 120 0.00      
2 E 126 120 0.00      
3 T2 466 445 96.06      
3 T2 466 445 96.06      
3 T2 466 445 96.06      
4 T2 170 162 12.26      
4 T2 170 162 12.26      
4 T2 170 162 12.26      

Unscaled Zero Point Vibrational Energy (zpe) 1279.4 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1221.9 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 CCD/6-311G**
ABC
0.04021 0.04021 0.04021

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.000
Cl2 1.224 1.224 1.224
Cl3 -1.224 -1.224 1.224
Cl4 -1.224 1.224 -1.224
Cl5 1.224 -1.224 -1.224

Atom - Atom Distances (Å)
  Ge1 Cl2 Cl3 Cl4 Cl5
Ge12.12042.12042.12042.1204
Cl22.12043.46253.46253.4625
Cl32.12043.46253.46253.4625
Cl42.12043.46253.46253.4625
Cl52.12043.46253.46253.4625

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