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

using model chemistry: HF/cc-pVQZ

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 HF/cc-pVQZ
 hartrees
Energy at 0K-474.196336
Energy at 298.15K-474.195435
HF Energy-474.196336
Nuclear repulsion energy19.880151
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 HF/cc-pVQZ
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 847 769 149.12      

Unscaled Zero Point Vibrational Energy (zpe) 423.2 cm-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 384.5 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 HF/cc-pVQZ
B
0.71808

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.465
Cl2 0.000 0.000 0.345

Atom - Atom Distances (Å)
  Be1 Cl2
Be11.8100
Cl21.8100

picture of beryllium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.328      
2 Cl -0.328      


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 -1.125 1.125
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.281 0.000 0.000
y 0.000 -18.281 0.000
z 0.000 0.000 -19.942
Traceless
 xyz
x 0.830 0.000 0.000
y 0.000 0.830 0.000
z 0.000 0.000 -1.661
Polar
3z2-r2-3.322
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 5.481 0.000 0.000
y 0.000 5.481 0.000
z 0.000 0.000 5.155


<r2> (average value of r2) Å2
<r2> 22.373
(<r2>)1/2 4.730