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

using model chemistry: B1B95/6-311G**

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 B1B95/6-311G**
 hartrees
Energy at 0K-5163.819501
Energy at 298.15K 
HF Energy-5163.819501
Nuclear repulsion energy242.931621
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 B1B95/6-311G**
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 244 235 0.00 3.52 0.17 0.29
2 Σu 1018 977 433.48 0.00 0.00 0.00
3 Πu 205 197 28.51 0.00 0.00 0.00
3 Πu 205 197 28.51 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 836.2 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 802.8 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 B1B95/6-311G**
B
0.02826

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

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 1.944
Br3 0.000 0.000 -1.944

Atom - Atom Distances (Å)
  Be1 Br2 Br3
Be11.94411.9441
Br21.94413.8883
Br31.94413.8883

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 B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.291      
2 Br -0.145      
3 Br -0.145      


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 -41.474 0.000 0.000
y 0.000 -41.474 0.000
z 0.000 0.000 -44.591
Traceless
 xyz
x 1.559 0.000 0.000
y 0.000 1.559 0.000
z 0.000 0.000 -3.118
Polar
3z2-r2-6.235
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 4.812 0.000 0.000
y 0.000 4.812 0.000
z 0.000 0.000 10.321


<r2> (average value of r2) Å2
<r2> 291.128
(<r2>)1/2 17.062