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

using model chemistry: BLYP/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-2997.637958
Energy at 298.15K 
HF Energy-2997.637958
Nuclear repulsion energy301.239798
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 BLYP/aug-cc-pVTZ
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 367 366 39.26 21.63 0.09 0.16
2 A1 140 139 1.51 4.57 0.54 0.71
3 B2 346 344 111.86 9.51 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 426.0 cm-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 424.6 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 BLYP/aug-cc-pVTZ
ABC
0.23361 0.08020 0.05970

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.730
Cl2 0.000 1.734 -0.687
Cl3 0.000 -1.734 -0.687

Atom - Atom Distances (Å)
  Ge1 Cl2 Cl3
Ge12.23912.2391
Cl22.23913.4673
Cl32.23913.4673

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 101.476
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.666      
2 Cl -0.333      
3 Cl -0.333      


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 2.252 2.252
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.650 0.000 0.000
y 0.000 -47.213 0.000
z 0.000 0.000 -42.233
Traceless
 xyz
x 4.073 0.000 0.000
y 0.000 -5.772 0.000
z 0.000 0.000 1.699
Polar
3z2-r23.398
x2-y26.563
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.954 0.000 0.000
y 0.000 12.591 0.000
z 0.000 0.000 9.620


<r2> (average value of r2) Å2
<r2> 162.375
(<r2>)1/2 12.743