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All results from a given calculation for BeCl (beryllium monochloride)

using model chemistry: wB97X-D/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-472.753375
Energy at 298.15K-472.752457
HF Energy-472.753375
Nuclear repulsion energy19.548918
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 wB97X-D/3-21G*
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 800 759 136.18      

Unscaled Zero Point Vibrational Energy (zpe) 400.2 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 379.3 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 wB97X-D/3-21G*
B
0.69435

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.485
Cl2 0.000 0.000 0.349

Atom - Atom Distances (Å)
  Be1 Cl2
Be11.8343
Cl21.8343

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