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

using model chemistry: BLYP/6-31G**

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 BLYP/6-31G**
 hartrees
Energy at 0K-474.924328
Energy at 298.15K-474.923416
HF Energy-474.924328
Nuclear repulsion energy19.731921
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/6-31G**
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 816 810 117.56      

Unscaled Zero Point Vibrational Energy (zpe) 408.0 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 404.8 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/6-31G**
B
0.70741

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.476
Cl2 0.000 0.000 0.347

Atom - Atom Distances (Å)
  Be1 Cl2
Be11.8236
Cl21.8236

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/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.169      
2 Cl -0.169      


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 -0.955 0.955
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.962 0.000 0.000
y 0.000 -17.962 0.000
z 0.000 0.000 -18.835
Traceless
 xyz
x 0.437 0.000 0.000
y 0.000 0.437 0.000
z 0.000 0.000 -0.873
Polar
3z2-r2-1.747
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 4.235 0.000 0.000
y 0.000 4.235 0.000
z 0.000 0.000 5.254


<r2> (average value of r2) Å2
<r2> 22.169
(<r2>)1/2 4.708