return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/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 HF/6-31G*
 hartrees
Energy at 0K-933.762636
Energy at 298.15K-933.762134
HF Energy-933.762636
Nuclear repulsion energy82.243049
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/6-31G*
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 412 370 0.00      
2 Σu 1159 1042 535.79      
3 Πu 243 218 71.69      
3 Πu 243 218 71.69      

Unscaled Zero Point Vibrational Energy (zpe) 1028.6 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 924.2 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/6-31G*
B
0.07400

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/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 1.805
Cl3 0.000 0.000 -1.805

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.80481.8048
Cl21.80483.6096
Cl31.80483.6096

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/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.527      
2 Cl -0.264      
3 Cl -0.264      


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 -29.653 0.000 0.000
y 0.000 -29.653 0.000
z 0.000 0.000 -37.157
Traceless
 xyz
x 3.752 0.000 0.000
y 0.000 3.752 0.000
z 0.000 0.000 -7.503
Polar
3z2-r2-15.007
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 2.831 0.000 0.000
y 0.000 2.831 0.000
z 0.000 0.000 6.120


<r2> (average value of r2) Å2
<r2> 130.834
(<r2>)1/2 11.438