return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for BeBr2 (Beryllium bromide)

using model chemistry: MP2/SDD

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 MP2/SDD
 hartrees
Energy at 0K-41.113143
Energy at 298.15K 
HF Energy-41.041606
Nuclear repulsion energy21.502465
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 MP2/SDD
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 233 225 0.00 4.09 0.23 0.37
2 Σu 999 964 403.05 0.00 0.00 0.00
3 Πu 215 207 36.29 0.00 0.00 0.00
3 Πu 215 207 36.29 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 830.5 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 801.7 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 MP2/SDD
B
0.02721

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

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 1.981
Br3 0.000 0.000 -1.981

Atom - Atom Distances (Å)
  Be1 Br2 Br3
Be11.98111.9811
Br21.98113.9622
Br31.98113.9622

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