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

using model chemistry: QCISD/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 QCISD/3-21G*
 hartrees
Energy at 0K-929.824816
Energy at 298.15K-929.824264
HF Energy-929.514868
Nuclear repulsion energy81.952634
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 QCISD/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 398 382 0.00      
2 Σu 1160 1115 411.62      
3 Πu 228 219 55.91      
3 Πu 228 219 55.91      

Unscaled Zero Point Vibrational Energy (zpe) 1006.4 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 967.3 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 QCISD/3-21G*
B
0.07348

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.811
Cl3 0.000 0.000 -1.811

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.81121.8112
Cl21.81123.6224
Cl31.81123.6224

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