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: CBS-Q

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 CBS-Q
 hartrees
Energy at 0K-934.340075
Energy at 298.15K-934.335368
HF Energy-933.762583
Nuclear repulsion energy82.006413
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 CBS-Q
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 408 408 0.00      
2 Σu 1150 1150 528.06      
3 Πu 248 248 69.29      
3 Πu 248 248 69.29      

Unscaled Zero Point Vibrational Energy (zpe) 1026.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1026.5 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 CBS-Q
B
0.07449

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

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
Be11.80861.8086
Cl21.80863.6173
Cl31.80863.6173

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