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

using model chemistry: B97D3/6-311G**

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 B97D3/6-311G**
 hartrees
Energy at 0K-474.982618
Energy at 298.15K-474.981696
HF Energy-474.982618
Nuclear repulsion energy19.667520
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 B97D3/6-311G**
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 782 771 120.03      

Unscaled Zero Point Vibrational Energy (zpe) 390.9 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 385.3 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 B97D3/6-311G**
B
0.70280

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.481
Cl2 0.000 0.000 0.348

Atom - Atom Distances (Å)
  Be1 Cl2
Be11.8296
Cl21.8296

picture of beryllium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.184      
2 Cl -0.184      


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 -0.969 0.969
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.507 0.000 0.000
y 0.000 -18.507 0.000
z 0.000 0.000 -19.267
Traceless
 xyz
x 0.380 0.000 0.000
y 0.000 0.380 0.000
z 0.000 0.000 -0.760
Polar
3z2-r2-1.519
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 5.225 0.000 0.000
y 0.000 5.225 0.000
z 0.000 0.000 5.940


<r2> (average value of r2) Å2
<r2> 22.557
(<r2>)1/2 4.749