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

using model chemistry: BLYP/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 BLYP/3-21G
 hartrees
Energy at 0K-472.634510
Energy at 298.15K-472.633587
HF Energy-472.634510
Nuclear repulsion energy19.375814
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 BLYP/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 783 779 96.55      

Unscaled Zero Point Vibrational Energy (zpe) 391.4 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 389.3 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 BLYP/3-21G
B
0.68210

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.503
Cl2 0.000 0.000 0.354

Atom - Atom Distances (Å)
  Be1 Cl2
Be11.8572
Cl21.8572

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 BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.291      
2 Cl -0.291      


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 -1.349 1.349
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.499 0.000 0.000
y 0.000 -18.499 0.000
z 0.000 0.000 -19.759
Traceless
 xyz
x 0.630 0.000 0.000
y 0.000 0.630 0.000
z 0.000 0.000 -1.260
Polar
3z2-r2-2.520
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 4.230 0.000 0.000
y 0.000 4.230 0.000
z 0.000 0.000 5.374


<r2> (average value of r2) Å2
<r2> 22.985
(<r2>)1/2 4.794