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

using model chemistry: HF/CEP-31G*

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 HF/CEP-31G*
 hartrees
Energy at 0K-15.748305
Energy at 298.15K-15.747402
HF Energy-15.748305
Nuclear repulsion energy4.069345
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 HF/CEP-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 Σ 851 764 147.44      

Unscaled Zero Point Vibrational Energy (zpe) 425.4 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 382.0 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 HF/CEP-31G*
B
0.70981

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.416
Cl2 0.000 0.000 0.405

Atom - Atom Distances (Å)
  Be1 Cl2
Be11.8206
Cl21.8206

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 HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.030      
2 Cl -0.030      


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 -1.077 1.077
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.493 0.000 0.000
y 0.000 -17.493 0.000
z 0.000 0.000 -19.091
Traceless
 xyz
x 0.799 0.000 0.000
y 0.000 0.799 0.000
z 0.000 0.000 -1.599
Polar
3z2-r2-3.197
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 4.814 0.000 0.000
y 0.000 4.814 0.000
z 0.000 0.000 4.375


<r2> (average value of r2) Å2
<r2> 16.414
(<r2>)1/2 4.051