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

using model chemistry: MP3=FULL/cc-pVTZ-PP

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 MP3=FULL/cc-pVTZ-PP
 hartrees
Energy at 0K-846.396389
Energy at 298.15K 
HF Energy-845.808709
Nuclear repulsion energy140.153884
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 MP3=FULL/cc-pVTZ-PP
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 248 248 0.00      
2 Σu 1033 1033 399.33      
3 Πu 214 214 27.64      
3 Πu 214 214 27.64      

Unscaled Zero Point Vibrational Energy (zpe) 854.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 854.7 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 MP3=FULL/cc-pVTZ-PP
B
0.02852

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ-PP

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 1.935
Br3 0.000 0.000 -1.935

Atom - Atom Distances (Å)
  Be1 Br2 Br3
Be11.93501.9350
Br21.93503.8701
Br31.93503.8701

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