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

using model chemistry: B3LYPultrafine/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYPultrafine/TZVP
 hartrees
Energy at 0K-2997.584568
Energy at 298.15K 
HF Energy-2997.584568
Nuclear repulsion energy304.306609
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 B3LYPultrafine/TZVP
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 387 372 51.51 15.09 0.18 0.31
2 A1 151 145 2.26 6.25 0.68 0.81
3 B2 365 352 127.05 11.93 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 451.3 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 434.8 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 B3LYPultrafine/TZVP
ABC
0.23576 0.08232 0.06101

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.727
Cl2 0.000 1.711 -0.684
Cl3 0.000 -1.711 -0.684

Atom - Atom Distances (Å)
  Ge1 Cl2 Cl3
Ge12.21762.2176
Cl22.21763.4224
Cl32.21763.4224

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 101.002
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.573      
2 Cl -0.286      
3 Cl -0.286      


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 2.496 2.496
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.145 0.000 0.000
y 0.000 -47.396 0.000
z 0.000 0.000 -42.414
Traceless
 xyz
x 4.760 0.000 0.000
y 0.000 -6.116 0.000
z 0.000 0.000 1.356
Polar
3z2-r22.713
x2-y27.250
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.298 0.000 0.000
y 0.000 10.058 0.000
z 0.000 0.000 7.273


<r2> (average value of r2) Å2
<r2> 159.415
(<r2>)1/2 12.626