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

using model chemistry: TPSSh/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/aug-cc-pVDZ
 hartrees
Energy at 0K-2997.469563
Energy at 298.15K 
HF Energy-2997.469563
Nuclear repulsion energy304.929220
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 TPSSh/aug-cc-pVDZ
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 392 379 45.95 17.95 0.09 0.17
2 A1 148 143 1.82 3.71 0.56 0.72
3 B2 371 359 118.53 8.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 455.4 cm-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 440.5 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 TPSSh/aug-cc-pVDZ
ABC
0.23264 0.08342 0.06140

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.732
Cl2 0.000 1.700 -0.688
Cl3 0.000 -1.700 -0.688

Atom - Atom Distances (Å)
  Ge1 Cl2 Cl3
Ge12.21492.2149
Cl22.21493.3996
Cl32.21493.3996

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 100.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.752      
2 Cl -0.376      
3 Cl -0.376      


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 2.135 2.135
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.544 0.000 0.000
y 0.000 11.632 0.000
z 0.000 0.000 9.063


<r2> (average value of r2) Å2
<r2> 158.264
(<r2>)1/2 12.580