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All results from a given calculation for BeCl2 (Beryllium chloride)

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-30.881164
Energy at 298.15K-30.880649
HF Energy-30.566637
Nuclear repulsion energy15.419907
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/CEP-121G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 406 387 0.00      
2 Σu 1159 1104 458.28      
3 Πu 238 227 47.27      
3 Πu 238 227 47.27      

Unscaled Zero Point Vibrational Energy (zpe) 1020.1 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 971.9 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/CEP-121G*
B
0.07426

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.000
Cl2 0.000 0.000 1.802
Cl3 0.000 0.000 -1.802

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.80171.8017
Cl21.80173.6034
Cl31.80173.6034

picture of Beryllium chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Be1 Cl3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability