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

using model chemistry: B3LYP/cc-pV(T+d)Z

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 B3LYP/cc-pV(T+d)Z
 hartrees
Energy at 0K-474.999154
Energy at 298.15K-474.998249
HF Energy-474.999154
Nuclear repulsion energy19.930869
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 B3LYP/cc-pV(T+d)Z
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 833 805 122.94      

Unscaled Zero Point Vibrational Energy (zpe) 416.7 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 402.3 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 B3LYP/cc-pV(T+d)Z
B
0.72174

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.462
Cl2 0.000 0.000 0.344

Atom - Atom Distances (Å)
  Be1 Cl2
Be11.8054
Cl21.8054

picture of beryllium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.072      
2 Cl -0.072      


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 -0.867 0.867
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.401 0.000 0.000
y 0.000 -18.401 0.000
z 0.000 0.000 -19.395
Traceless
 xyz
x 0.497 0.000 0.000
y 0.000 0.497 0.000
z 0.000 0.000 -0.994
Polar
3z2-r2-1.987
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 5.441 0.000 0.000
y 0.000 5.441 0.000
z 0.000 0.000 5.673


<r2> (average value of r2) Å2
<r2> 22.255
(<r2>)1/2 4.717