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

using model chemistry: CCSD(T)=FULL/6-31G*

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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-474.332114
Energy at 298.15K-474.331220
HF Energy-474.151283
Nuclear repulsion energy20.017196
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 CCSD(T)=FULL/6-31G*
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 880 855        

Unscaled Zero Point Vibrational Energy (zpe) 440.2 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 427.3 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 CCSD(T)=FULL/6-31G*
B
0.72813

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.455
Cl2 0.000 0.000 0.342

Atom - Atom Distances (Å)
  Be1 Cl2
Be11.7975
Cl21.7975

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