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

using model chemistry: B2PLYP/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 B2PLYP/cc-pVDZ
 hartrees
Energy at 0K-2996.766816
Energy at 298.15K 
HF Energy-2996.647071
Nuclear repulsion energy305.518004
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 B2PLYP/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 401 384 51.96      
2 A1 155 148 2.43      
3 B2 384 368 122.52      

Unscaled Zero Point Vibrational Energy (zpe) 470.1 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 450.3 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 B2PLYP/cc-pVDZ
ABC
0.23560 0.08335 0.06157

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.727
Cl2 0.000 1.701 -0.684
Cl3 0.000 -1.701 -0.684

Atom - Atom Distances (Å)
  Ge1 Cl2 Cl3
Ge12.20972.2097
Cl22.20973.4011
Cl32.20973.4011

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 100.631
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.617      
2 Cl -0.309      
3 Cl -0.309      


Electric dipole moments


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 4.320 0.000 0.000
y 0.000 9.562 0.000
z 0.000 0.000 6.987


<r2> (average value of r2) Å2
<r2> 158.115
(<r2>)1/2 12.574