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

using model chemistry: CCD/6-311G*

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 CCD/6-311G*
 hartrees
Energy at 0K-934.151596
Energy at 298.15K-934.151109
HF Energy-933.816978
Nuclear repulsion energy82.837015
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 CCD/6-311G*
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 413 395 0.00      
2 Σu 1181 1128 498.37      
3 Πu 244 233 53.54      
3 Πu 244 233 53.54      

Unscaled Zero Point Vibrational Energy (zpe) 1041.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 994.4 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 CCD/6-311G*
B
0.07507

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

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 1.792
Cl3 0.000 0.000 -1.792

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.79191.7919
Cl21.79193.5838
Cl31.79193.5838

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