return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/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 CCD/6-31G(2df,p)
 hartrees
Energy at 0K-934.193063
Energy at 298.15K-934.192591
HF Energy-933.769446
Nuclear repulsion energy82.433266
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 CCD/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 407 385 0.00      
2 Σu 1160 1098 449.18      
3 Πu 252 239 49.58      
3 Πu 252 239 49.58      

Unscaled Zero Point Vibrational Energy (zpe) 1035.5 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 980.9 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 CCD/6-31G(2df,p)
B
0.07434

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.801
Cl3 0.000 0.000 -1.801

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.80071.8007
Cl21.80073.6013
Cl31.80073.6013

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