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

using model chemistry: PBEPBEultrafine/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/6-311G*
 hartrees
Energy at 0K-2996.790329
Energy at 298.15K 
HF Energy-2996.790329
Nuclear repulsion energy304.006720
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 PBEPBEultrafine/6-311G*
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 379 375 47.48 14.18 0.18 0.30
2 A1 148 146 1.88 7.04 0.66 0.79
3 B2 357 353 121.25 11.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 441.9 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 437.3 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 PBEPBEultrafine/6-311G*
ABC
0.23335 0.08252 0.06096

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.730
Cl2 0.000 1.709 -0.687
Cl3 0.000 -1.709 -0.687

Atom - Atom Distances (Å)
  Ge1 Cl2 Cl3
Ge12.22072.2207
Cl22.22073.4183
Cl32.22073.4183

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 100.645
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.467      
2 Cl -0.234      
3 Cl -0.234      


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 2.394 2.394
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.689 0.000 0.000
y 0.000 -47.400 0.000
z 0.000 0.000 -42.545
Traceless
 xyz
x 4.284 0.000 0.000
y 0.000 -5.784 0.000
z 0.000 0.000 1.500
Polar
3z2-r23.000
x2-y26.711
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.593 0.000 0.000
y 0.000 10.676 0.000
z 0.000 0.000 7.763


<r2> (average value of r2) Å2
<r2> 159.654
(<r2>)1/2 12.635