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

using model chemistry: PBEPBE/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 PBEPBE/6-31G*
 hartrees
Energy at 0K-474.712118
Energy at 298.15K-474.711208
HF Energy-474.712118
Nuclear repulsion energy19.794638
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 PBEPBE/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 828 817 121.92      

Unscaled Zero Point Vibrational Energy (zpe) 414.2 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 408.3 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 PBEPBE/6-31G*
B
0.71191

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.472
Cl2 0.000 0.000 0.346

Atom - Atom Distances (Å)
  Be1 Cl2
Be11.8179
Cl21.8179

picture of beryllium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.167      
2 Cl -0.167      


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 -0.921 0.921
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.966 0.000 0.000
y 0.000 -17.966 0.000
z 0.000 0.000 -18.861
Traceless
 xyz
x 0.447 0.000 0.000
y 0.000 0.447 0.000
z 0.000 0.000 -0.895
Polar
3z2-r2-1.789
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 4.304 0.000 0.000
y 0.000 4.304 0.000
z 0.000 0.000 5.258


<r2> (average value of r2) Å2
<r2> 22.108
(<r2>)1/2 4.702