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All results from a given calculation for BeCl (beryllium monochloride)

using model chemistry: B3LYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at B3LYP/3-21G
 hartrees
Energy at 0K-472.671283
Energy at 298.15K-472.670366
HF Energy-472.671283
Nuclear repulsion energy19.458356
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 B3LYP/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 Σ 798 770 109.92      

Unscaled Zero Point Vibrational Energy (zpe) 399.2 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 385.1 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 B3LYP/3-21G
B
0.68793

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.497
Cl2 0.000 0.000 0.352

Atom - Atom Distances (Å)
  Be1 Cl2
Be11.8493
Cl21.8493

picture of beryllium monochloride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.325      
2 Cl -0.325      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.534 1.534
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.437 0.000 0.000
y 0.000 -18.437 0.000
z 0.000 0.000 -19.769
Traceless
 xyz
x 0.666 0.000 0.000
y 0.000 0.666 0.000
z 0.000 0.000 -1.331
Polar
3z2-r2-2.663
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.210 0.000 0.000
y 0.000 4.210 0.000
z 0.000 0.000 5.083


<r2> (average value of r2) Å2
<r2> 22.867
(<r2>)1/2 4.782