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

using model chemistry: MP2=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-934.168315
Energy at 298.15K-934.167832
HF Energy-933.800284
Nuclear repulsion energy82.097058
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=FULL/TZVP
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 397 378 0.00      
2 Σu 1160 1105 477.97      
3 Πu 250 238 53.03      
3 Πu 250 238 53.03      

Unscaled Zero Point Vibrational Energy (zpe) 1028.8 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 980.2 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=FULL/TZVP
B
0.07373

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

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 1.808
Cl3 0.000 0.000 -1.808

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.80801.8080
Cl21.80803.6161
Cl31.80803.6161

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