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

using model chemistry: HF/6-31+G**

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 HF/6-31+G**
 hartrees
Energy at 0K-933.763891
Energy at 298.15K-933.763392
HF Energy-933.763891
Nuclear repulsion energy82.274381
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 HF/6-31+G**
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 411 372 0.00      
2 Σu 1158 1047 542.29      
3 Πu 241 218 74.57      
3 Πu 241 218 74.57      

Unscaled Zero Point Vibrational Energy (zpe) 1025.9 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 927.6 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 HF/6-31+G**
B
0.07405

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

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 1.804
Cl3 0.000 0.000 -1.804

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.80411.8041
Cl21.80413.6083
Cl31.80413.6083

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 HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.583      
2 Cl -0.291      
3 Cl -0.291      


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 -29.870 0.000 0.000
y 0.000 -29.870 0.000
z 0.000 0.000 -37.651
Traceless
 xyz
x 3.891 0.000 0.000
y 0.000 3.891 0.000
z 0.000 0.000 -7.781
Polar
3z2-r2-15.562
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 3.183 0.000 0.000
y 0.000 3.183 0.000
z 0.000 0.000 6.613


<r2> (average value of r2) Å2
<r2> 130.943
(<r2>)1/2 11.443