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

using model chemistry: PBE1PBE/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/cc-pV(T+d)Z
 hartrees
Energy at 0K-2997.009454
Energy at 298.15K 
HF Energy-2997.009454
Nuclear repulsion energy309.355365
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 PBE1PBE/cc-pV(T+d)Z
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 407 407 53.30      
2 A1 157 157 2.10      
3 B2 386 386 124.12      

Unscaled Zero Point Vibrational Energy (zpe) 474.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 474.5 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 PBE1PBE/cc-pV(T+d)Z
ABC
0.23851 0.08604 0.06323

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.722
Cl2 0.000 1.674 -0.680
Cl3 0.000 -1.674 -0.680

Atom - Atom Distances (Å)
  Ge1 Cl2 Cl3
Ge12.18362.1836
Cl22.18363.3474
Cl32.18363.3474

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 100.080
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.504      
2 Cl -0.252      
3 Cl -0.252      


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 1.954 1.954
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.928 0.000 0.000
y 0.000 -45.743 0.000
z 0.000 0.000 -42.051
Traceless
 xyz
x 3.969 0.000 0.000
y 0.000 -4.754 0.000
z 0.000 0.000 0.784
Polar
3z2-r21.569
x2-y25.815
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.613 0.000 0.000
y 0.000 10.305 0.000
z 0.000 0.000 8.041


<r2> (average value of r2) Å2
<r2> 154.257
(<r2>)1/2 12.420