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

using model chemistry: B1B95/6-31G

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 B1B95/6-31G
 hartrees
Energy at 0K-474.963942
Energy at 298.15K-474.963019
HF Energy-474.963942
Nuclear repulsion energy19.430258
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 B1B95/6-31G
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 785 748 125.04      

Unscaled Zero Point Vibrational Energy (zpe) 392.3 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 374.2 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 B1B95/6-31G
B
0.68594

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.499
Cl2 0.000 0.000 0.353

Atom - Atom Distances (Å)
  Be1 Cl2
Be11.8520
Cl21.8520

picture of beryllium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.295      
2 Cl -0.295      


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 -1.692 1.692
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.000 0.000 0.000
y 0.000 -18.000 0.000
z 0.000 0.000 -18.975
Traceless
 xyz
x 0.487 0.000 0.000
y 0.000 0.487 0.000
z 0.000 0.000 -0.974
Polar
3z2-r2-1.949
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 3.889 0.000 0.000
y 0.000 3.889 0.000
z 0.000 0.000 5.150


<r2> (average value of r2) Å2
<r2> 22.551
(<r2>)1/2 4.749