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

using model chemistry: MP2/SDD

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 MP2/SDD
 hartrees
Energy at 0K-474.160239
Energy at 298.15K-474.159307
HF Energy-474.102606
Nuclear repulsion energy19.318222
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 MP2/SDD
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 759 733 130.38      

Unscaled Zero Point Vibrational Energy (zpe) 379.7 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 366.5 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 MP2/SDD
B
0.67805

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.508
Cl2 0.000 0.000 0.355

Atom - Atom Distances (Å)
  Be1 Cl2
Be11.8627
Cl21.8627

picture of beryllium monochloride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability