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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-469.067893
Energy at 298.15K-469.066998
HF Energy-469.049616
Nuclear repulsion energy20.066386
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/STO-3G
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 968 844 83.64      

Unscaled Zero Point Vibrational Energy (zpe) 483.9 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 421.9 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/STO-3G
B
0.73159

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.452
Cl2 0.000 0.000 0.342

Atom - Atom Distances (Å)
  Be1 Cl2
Be11.7933
Cl21.7933

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