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

using model chemistry: TPSSh/6-31G(2df,p)

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 TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-935.296460
Energy at 298.15K-935.295962
HF Energy-935.296460
Nuclear repulsion energy82.312180
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 TPSSh/6-31G(2df,p)
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 400 386 0.00      
2 Σu 1140 1100 424.17      
3 Πu 246 237 43.88      
4 Πu 246 237 43.88      

Unscaled Zero Point Vibrational Energy (zpe) 1015.9 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 980.3 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 TPSSh/6-31G(2df,p)
B
0.07412

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

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 1.773
Cl3 0.000 0.000 -1.773

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.77301.7730
Cl21.77303.5460
Cl31.77303.5460

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