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

using model chemistry: M06-2X/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/6-31+G**
 hartrees
Energy at 0K-2995.417631
Energy at 298.15K-2995.417742
HF Energy-2995.417631
Nuclear repulsion energy308.636211
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 M06-2X/6-31+G**
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 398 379 63.26      
2 A1 161 154 3.51      
3 B2 375 357 146.51      

Unscaled Zero Point Vibrational Energy (zpe) 466.8 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 444.5 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 M06-2X/6-31+G**
ABC
0.23597 0.08593 0.06299

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.726
Cl2 0.000 1.675 -0.684
Cl3 0.000 -1.675 -0.684

Atom - Atom Distances (Å)
  Ge1 Cl2 Cl3
Ge12.18932.1893
Cl22.18933.3497
Cl32.18933.3497

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 99.818
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.342      
2 Cl -0.171      
3 Cl -0.171      


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 2.142 2.142
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.477 0.000 0.000
y 0.000 -47.538 0.000
z 0.000 0.000 -43.674
Traceless
 xyz
x 5.129 0.000 0.000
y 0.000 -5.462 0.000
z 0.000 0.000 0.333
Polar
3z2-r20.666
x2-y27.061
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.537 0.000 0.000
y 0.000 10.462 0.000
z 0.000 0.000 7.840


<r2> (average value of r2) Å2
<r2> 155.562
(<r2>)1/2 12.472