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All results from a given calculation for BeCl2 (Beryllium chloride)

using model chemistry: BLYP/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at BLYP/6-31G**
 hartrees
Energy at 0K-935.243516
Energy at 298.15K-935.242960
HF Energy-935.243516
Nuclear repulsion energy81.916123
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 BLYP/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 Σg 392 389 0.00      
2 Σu 1116 1107 413.38      
3 Πu 230 228 40.61      
3 Πu 230 228 40.61      

Unscaled Zero Point Vibrational Energy (zpe) 984.0 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 976.4 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 BLYP/6-31G**
B
0.07341

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.000
Cl2 0.000 0.000 1.812
Cl3 0.000 0.000 -1.812

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.81201.8120
Cl21.81203.6241
Cl31.81203.6241

picture of Beryllium chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Be1 Cl3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.316      
2 Cl -0.158      
3 Cl -0.158      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.524 0.000 0.000
y 0.000 -29.524 0.000
z 0.000 0.000 -34.528
Traceless
 xyz
x 2.502 0.000 0.000
y 0.000 2.502 0.000
z 0.000 0.000 -5.004
Polar
3z2-r2-10.007
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 3.134 0.000 0.000
y 0.000 3.134 0.000
z 0.000 0.000 7.508


<r2> (average value of r2) Å2
<r2> 131.119
(<r2>)1/2 11.451