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

using model chemistry: CISD/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 CISD/3-21G
 hartrees
Energy at 0K-929.435568
Energy at 298.15K-929.435044
HF Energy-929.317369
Nuclear repulsion energy80.798279
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 CISD/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 385 362 0.00      
2 Σu 1133 1067 378.81      
3 Πu 242 228 70.09      
3 Πu 242 228 70.09      

Unscaled Zero Point Vibrational Energy (zpe) 1001.2 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 942.4 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 CISD/3-21G
B
0.07142

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 1.837
Cl3 0.000 0.000 -1.837

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.83711.8371
Cl21.83713.6742
Cl31.83713.6742

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