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

using model chemistry: MP2/cc-pVTZ

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 MP2/cc-pVTZ
 hartrees
Energy at 0K-934.254649
Energy at 298.15K-934.254133
HF Energy-933.839853
Nuclear repulsion energy82.267998
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 MP2/cc-pVTZ
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 404 383 0.00      
2 Σu 1151 1093 435.68      
3 Πu 235 223 49.06      
3 Πu 235 223 49.06      

Unscaled Zero Point Vibrational Energy (zpe) 1012.6 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 961.4 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 MP2/cc-pVTZ
B
0.07404

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

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 1.804
Cl3 0.000 0.000 -1.804

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.80431.8043
Cl21.80433.6086
Cl31.80433.6086

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