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

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-929.822881
Energy at 298.15K-929.822336
HF Energy-929.514865
Nuclear repulsion energy82.030609
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/3-21G*
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 399 382 0.00      
2 Σu 1165 1114 422.90      
3 Πu 229 219 57.85      
3 Πu 229 219 57.85      

Unscaled Zero Point Vibrational Energy (zpe) 1011.3 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 967.3 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 CCD/3-21G*
B
0.07362

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

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 1.809
Cl3 0.000 0.000 -1.809

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.80951.8095
Cl21.80953.6190
Cl31.80953.6190

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