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

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 D*H 1Σg
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-935.370405
Energy at 298.15K-935.369866
HF Energy-935.370405
Nuclear repulsion energy82.015266
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 Σg 389 383 0.00      
2 Σu 1109 1094 474.66      
3 Πu 235 231 50.62      
4 Πu 235 231 50.62      

Unscaled Zero Point Vibrational Energy (zpe) 983.6 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 969.6 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
0.07359

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

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 1.810
Cl3 0.000 0.000 -1.810

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.80981.8098
Cl21.80983.6197
Cl31.80983.6197

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 B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.370      
2 Cl -0.185      
3 Cl -0.185      


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 -29.944 0.000 0.000
y 0.000 -29.944 0.000
z 0.000 0.000 -35.407
Traceless
 xyz
x 2.732 0.000 0.000
y 0.000 2.732 0.000
z 0.000 0.000 -5.463
Polar
3z2-r2-10.926
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 3.720 0.000 0.000
y 0.000 3.720 0.000
z 0.000 0.000 7.757


<r2> (average value of r2) Å2
<r2> 131.207
(<r2>)1/2 11.455