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

using model chemistry: M06-2X/STO-3G

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 M06-2X/STO-3G
 hartrees
Energy at 0K-925.140330
Energy at 298.15K-925.139821
HF Energy-925.140330
Nuclear repulsion energy83.341695
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 M06-2X/STO-3G
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 458 458 0.00      
2 Σu 1345 1345 263.11      
3 Πu 260 260 51.07      
3 Πu 260 260 51.07      

Unscaled Zero Point Vibrational Energy (zpe) 1161.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1161.7 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 M06-2X/STO-3G
B
0.07599

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

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 1.781
Cl3 0.000 0.000 -1.781

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.78101.7810
Cl21.78103.5621
Cl31.78103.5621

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 M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.401      
2 Cl -0.200      
3 Cl -0.200      


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 -27.381 0.000 0.000
y 0.000 -27.381 0.000
z 0.000 0.000 -34.339
Traceless
 xyz
x 3.479 0.000 0.000
y 0.000 3.479 0.000
z 0.000 0.000 -6.958
Polar
3z2-r2-13.916
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 0.834 0.000 0.000
y 0.000 0.834 0.000
z 0.000 0.000 4.812


<r2> (average value of r2) Å2
<r2> 126.401
(<r2>)1/2 11.243