return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for BeCl2 (Beryllium chloride)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-933.819761
Energy at 298.15K-933.819268
HF Energy-933.702003
Nuclear repulsion energy80.603369
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/SDD
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 368 356 0.00      
2 Σu 1118 1079 378.57      
3 Πu 263 254 58.89      
3 Πu 263 254 58.89      

Unscaled Zero Point Vibrational Energy (zpe) 1006.3 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 971.4 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 MP2/SDD
B
0.07108

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

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 1.842
Cl3 0.000 0.000 -1.842

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.84151.8415
Cl21.84153.6831
Cl31.84153.6831

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