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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-934.089488
Energy at 298.15K-934.088960
HF Energy-933.762527
Nuclear repulsion energy82.784008
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)/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 417 401        
2 Σu 1180 1135        
3 Πu 231 222        
3 Πu 231 222        

Unscaled Zero Point Vibrational Energy (zpe) 1029.3 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 990.3 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)/6-31G*
B
0.07498

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 1.793
Cl3 0.000 0.000 -1.793

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.79291.7929
Cl21.79293.5858
Cl31.79293.5858

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