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

using model chemistry: LSDA/cc-pVDZ

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 LSDA/cc-pVDZ
 hartrees
Energy at 0K-473.675618
Energy at 298.15K-473.674714
HF Energy-473.675618
Nuclear repulsion energy19.912339
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 LSDA/cc-pVDZ
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 838 829 115.40      

Unscaled Zero Point Vibrational Energy (zpe) 419.1 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 414.5 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 LSDA/cc-pVDZ
B
0.72040

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.463
Cl2 0.000 0.000 0.344

Atom - Atom Distances (Å)
  Be1 Cl2
Be11.8071
Cl21.8071

picture of beryllium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.017      
2 Cl -0.017      


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 -0.607 0.607
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.396 0.000 0.000
y 0.000 -18.396 0.000
z 0.000 0.000 -19.090
Traceless
 xyz
x 0.347 0.000 0.000
y 0.000 0.347 0.000
z 0.000 0.000 -0.693
Polar
3z2-r2-1.386
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 5.029 0.000 0.000
y 0.000 5.029 0.000
z 0.000 0.000 5.395


<r2> (average value of r2) Å2
<r2> 22.209
(<r2>)1/2 4.713