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: QCISD/6-31G

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 QCISD/6-31G
 hartrees
Energy at 0K-933.837883
Energy at 298.15K-933.837218
HF Energy-933.719320
Nuclear repulsion energy80.447910
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 QCISD/6-31G
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 376 362 0.00      
2 Σu 1100 1060 372.87      
3 Πu 198 191 61.58      
3 Πu 198 191 61.58      

Unscaled Zero Point Vibrational Energy (zpe) 936.3 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 902.2 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 QCISD/6-31G
B
0.07080

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

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 1.845
Cl3 0.000 0.000 -1.845

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.84511.8451
Cl21.84513.6902
Cl31.84513.6902

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