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

using model chemistry: HF/CEP-121G

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-121G
 hartrees
Energy at 0K-15.725128
Energy at 298.15K-15.724200
HF Energy-15.725128
Nuclear repulsion energy3.969479
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-121G
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 763 696 152.82      

Unscaled Zero Point Vibrational Energy (zpe) 381.4 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 348.0 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-121G
B
0.67540

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.452
Cl2 0.000 0.000 0.415

Atom - Atom Distances (Å)
  Be1 Cl2
Be11.8664
Cl21.8664

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-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.275      
2 Cl -0.275      


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 -2.091 2.091
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.593 0.000 0.000
y 0.000 -17.593 0.000
z 0.000 0.000 -19.415
Traceless
 xyz
x 0.911 0.000 0.000
y 0.000 0.911 0.000
z 0.000 0.000 -1.822
Polar
3z2-r2-3.643
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 4.241 0.000 0.000
y 0.000 4.241 0.000
z 0.000 0.000 4.582


<r2> (average value of r2) Å2
<r2> 16.786
(<r2>)1/2 4.097