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All results from a given calculation for GeCl2 (Germanium dichloride)

using model chemistry: B97D3/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/Def2TZVPP
 hartrees
Energy at 0K-2998.618301
Energy at 298.15K 
HF Energy-2998.618301
Nuclear repulsion energy304.709214
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 B97D3/Def2TZVPP
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 379 374 41.98 16.21 0.14 0.25
2 A1 148 146 1.67 5.15 0.62 0.77
3 B2 358 353 111.14 10.79 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 442.6 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 436.6 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 B97D3/Def2TZVPP
ABC
0.23635 0.08254 0.06118

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.726
Cl2 0.000 1.709 -0.683
Cl3 0.000 -1.709 -0.683

Atom - Atom Distances (Å)
  Ge1 Cl2 Cl3
Ge12.21472.2147
Cl22.21473.4178
Cl32.21473.4178

picture of Germanium dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Ge1 Cl3 100.996
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.583      
2 Cl -0.292      
3 Cl -0.292      


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 2.102 2.102
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.776 0.000 0.000
y 0.000 -45.866 0.000
z 0.000 0.000 -41.579
Traceless
 xyz
x 3.947 0.000 0.000
y 0.000 -5.188 0.000
z 0.000 0.000 1.242
Polar
3z2-r22.483
x2-y26.090
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.459 0.000 0.000
y 0.000 10.895 0.000
z 0.000 0.000 8.180


<r2> (average value of r2) Å2
<r2> 158.494
(<r2>)1/2 12.589