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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-933.828360
Energy at 298.15K-933.827720
HF Energy-933.719384
Nuclear repulsion energy80.652902
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 CID/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 381 356 0.00      
2 Σu 1113 1041 390.22      
3 Πu 205 191 68.84      
3 Πu 205 191 68.84      

Unscaled Zero Point Vibrational Energy (zpe) 951.3 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 889.6 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 CID/6-31G
B
0.07116

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 1.840
Cl3 0.000 0.000 -1.840

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.84041.8404
Cl21.84043.6808
Cl31.84043.6808

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