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

using model chemistry: B97D3/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 B97D3/STO-3G
 hartrees
Energy at 0K-5109.370617
Energy at 298.15K 
HF Energy-5109.370617
Nuclear repulsion energy249.932147
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 B97D3/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 282 282 0.00 3.86 0.23 0.38
2 Σu 1230 1230 235.11 0.00 0.00 0.00
3 Πu 225 225 10.41 0.00 0.00 0.00
3 Πu 225 225 10.41 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 981.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 981.1 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 B97D3/STO-3G
B
0.02991

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/STO-3G

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 1.890
Br3 0.000 0.000 -1.890

Atom - Atom Distances (Å)
  Be1 Br2 Br3
Be11.88971.8897
Br21.88973.7794
Br31.88973.7794

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 B97D3/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be -0.041      
2 Br 0.021      
3 Br 0.021      


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 -37.489 0.000 0.000
y 0.000 -37.489 0.000
z 0.000 0.000 -39.587
Traceless
 xyz
x 1.049 0.000 0.000
y 0.000 1.049 0.000
z 0.000 0.000 -2.097
Polar
3z2-r2-4.194
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 1.073 0.000 0.000
y 0.000 1.073 0.000
z 0.000 0.000 7.060


<r2> (average value of r2) Å2
<r2> 273.813
(<r2>)1/2 16.547