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

using model chemistry: PBEPBE/STO-3G

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/STO-3G
 hartrees
Energy at 0K-469.508241
Energy at 298.15K-469.507336
HF Energy-469.508241
Nuclear repulsion energy19.950757
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/STO-3G
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 929 849 62.18      

Unscaled Zero Point Vibrational Energy (zpe) 464.7 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 424.5 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/STO-3G
B
0.72318

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.460
Cl2 0.000 0.000 0.344

Atom - Atom Distances (Å)
  Be1 Cl2
Be11.8036
Cl21.8036

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/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.186      
2 Cl -0.186      


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 -0.887 0.887
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.253 0.000 0.000
y 0.000 -16.253 0.000
z 0.000 0.000 -17.442
Traceless
 xyz
x 0.594 0.000 0.000
y 0.000 0.594 0.000
z 0.000 0.000 -1.189
Polar
3z2-r2-2.377
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 2.005 0.000 0.000
y 0.000 2.005 0.000
z 0.000 0.000 2.745


<r2> (average value of r2) Å2
<r2> 20.933
(<r2>)1/2 4.575