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All results from a given calculation for GeCl (Germanium monochloride)

using model chemistry: B2PLYP=FULLultrafine/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at B2PLYP=FULLultrafine/TZVP
 hartrees
Energy at 0K-2536.739475
Energy at 298.15K 
HF Energy-2536.585728
Nuclear repulsion energy130.962076
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=FULLultrafine/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 Σ 395 395 74.72 15.22 0.43 0.60

Unscaled Zero Point Vibrational Energy (zpe) 197.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 197.5 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 B2PLYP=FULLultrafine/TZVP
B
0.14697

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.763
Cl2 0.000 0.000 -1.436

Atom - Atom Distances (Å)
  Ge1 Cl2
Ge12.1981
Cl22.1981

picture of Germanium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability