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: LSDA/TZVP

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/TZVP
 hartrees
Energy at 0K-932.895050
Energy at 298.15K-932.894547
HF Energy-932.895050
Nuclear repulsion energy82.789836
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/TZVP
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 397 392 0.00      
2 Σu 1169 1155 439.46      
3 Πu 243 240 36.39      
3 Πu 243 240 36.39      

Unscaled Zero Point Vibrational Energy (zpe) 1025.4 cm-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 1013.5 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/TZVP
B
0.07498

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/TZVP

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 1.793
Cl3 0.000 0.000 -1.793

Atom - Atom Distances (Å)
  Be1 Cl2 Cl3
Be11.79291.7929
Cl21.79293.5858
Cl31.79293.5858

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/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.403      
2 Cl -0.201      
3 Cl -0.201      


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 -29.936 0.000 0.000
y 0.000 -29.936 0.000
z 0.000 0.000 -34.528
Traceless
 xyz
x 2.296 0.000 0.000
y 0.000 2.296 0.000
z 0.000 0.000 -4.592
Polar
3z2-r2-9.184
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 3.322 0.000 0.000
y 0.000 3.322 0.000
z 0.000 0.000 7.877


<r2> (average value of r2) Å2
<r2> 128.947
(<r2>)1/2 11.355