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

using model chemistry: MP4=FULL/3-21G

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 MP4=FULL/3-21G
 hartrees
Energy at 0K-929.453394
Energy at 298.15K-929.452858
HF Energy-929.317337
Nuclear repulsion energy80.662076
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 MP4=FULL/3-21G
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 382 374        
2 Σu 1125 1101        
3 Πu 239 234        
3 Πu 239 234        

Unscaled Zero Point Vibrational Energy (zpe) 992.8 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 971.7 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 MP4=FULL/3-21G
B
0.07119

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

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 1.840
Cl3 0.000 0.000 -1.840

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.84011.8401
Cl21.84013.6802
Cl31.84013.6802

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