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

using model chemistry: G3B3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at G3B3
 hartrees
Energy at 0K-3916.864751
Energy at 298.15K-3916.856407
HF Energy-3917.718701
Nuclear repulsion energy797.305502
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 B3LYP/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 365 351 0.00      
2 E 123 118 0.00      
2 E 123 118 0.00      
3 T2 428 411 88.46      
3 T2 428 411 88.46      
3 T2 428 411 88.46      
4 T2 165 159 8.91      
4 T2 165 159 8.91      
4 T2 165 159 8.91      

Unscaled Zero Point Vibrational Energy (zpe) 1195.1 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 1147.6 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 B3LYP/6-31G*
ABC
0.03938 0.03938 0.03938

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.000
Cl2 1.237 1.237 1.237
Cl3 -1.237 -1.237 1.237
Cl4 -1.237 1.237 -1.237
Cl5 1.237 -1.237 -1.237

Atom - Atom Distances (Å)
  Ge1 Cl2 Cl3 Cl4 Cl5
Ge12.14252.14252.14252.1425
Cl22.14253.49863.49863.4986
Cl32.14253.49863.49863.4986
Cl42.14253.49863.49863.4986
Cl52.14253.49863.49863.4986

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
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.315      
2 Cl -0.079      
3 Cl -0.079      
4 Cl -0.079      
5 Cl -0.079      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 354.435
(<r2>)1/2 18.826