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All results from a given calculation for BeBr2 (Beryllium bromide)

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G
 hartrees
Energy at 0K-27.957885
Energy at 298.15K 
HF Energy-27.957885
Nuclear repulsion energy13.987143
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 B3LYP/CEP-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 227 220 0.00 5.59 0.20 0.33
2 Σu 974 943 343.47 0.00 0.00 0.00
3 Πu 205 198 34.43 0.00 0.00 0.00
3 Πu 205 198 34.43 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 805.2 cm-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 779.8 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 B3LYP/CEP-31G
B
0.02707

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.000
Br2 0.000 0.000 1.986
Br3 0.000 0.000 -1.986

Atom - Atom Distances (Å)
  Be1 Br2 Br3
Be11.98621.9862
Br21.98623.9725
Br31.98623.9725

picture of Beryllium bromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Be1 Br3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.005      
2 Br -0.003      
3 Br -0.003      


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 -35.201 0.000 0.000
y 0.000 -35.201 0.000
z 0.000 0.000 -40.957
Traceless
 xyz
x 2.878 0.000 0.000
y 0.000 2.878 0.000
z 0.000 0.000 -5.756
Polar
3z2-r2-11.511
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 3.394 0.000 0.000
y 0.000 3.394 0.000
z 0.000 0.000 10.057


<r2> (average value of r2) Å2
<r2> 78.416
(<r2>)1/2 8.855