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

using model chemistry: CCSD(T)=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 CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-934.200054
Energy at 298.15K-934.199563
HF Energy-933.800292
Nuclear repulsion energy81.907690
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 CCSD(T)=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 393 376        
2 Σu 1148 1098        
3 Πu 249 238        
3 Πu 249 238        

Unscaled Zero Point Vibrational Energy (zpe) 1019.7 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 974.9 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 CCSD(T)=FULL/TZVP
B
0.07340

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=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 1.812
Cl3 0.000 0.000 -1.812

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.81211.8121
Cl21.81213.6242
Cl31.81213.6242

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