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

using model chemistry: LSDA/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 LSDA/6-31+G**
 hartrees
Energy at 0K-932.852158
Energy at 298.15K-932.851601
HF Energy-932.852158
Nuclear repulsion energy82.980995
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 LSDA/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 405 398 0.00      
2 Σu 1161 1144 434.63      
3 Πu 223 219 42.79      
3 Πu 223 219 42.79      

Unscaled Zero Point Vibrational Energy (zpe) 1005.4 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 990.3 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 LSDA/6-31+G**
B
0.07533

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/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 1.789
Cl3 0.000 0.000 -1.789

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.78881.7888
Cl21.78883.5775
Cl31.78883.5775

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 LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.341      
2 Cl -0.171      
3 Cl -0.171      


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 -29.843 0.000 0.000
y 0.000 -29.843 0.000
z 0.000 0.000 -34.819
Traceless
 xyz
x 2.488 0.000 0.000
y 0.000 2.488 0.000
z 0.000 0.000 -4.976
Polar
3z2-r2-9.952
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 3.569 0.000 0.000
y 0.000 3.569 0.000
z 0.000 0.000 8.163


<r2> (average value of r2) Å2
<r2> 128.466
(<r2>)1/2 11.334