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

using model chemistry: CCSD/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 CCSD/6-311G*
 hartrees
Energy at 0K-5159.836484
Energy at 298.15K 
HF Energy-5159.534206
Nuclear repulsion energy241.725197
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 CCSD/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 247 235 0.00      
2 Σu 1028 980 426.97      
3 Πu 216 206 29.29      
3 Πu 216 206 29.29      

Unscaled Zero Point Vibrational Energy (zpe) 852.7 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 813.0 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 CCSD/6-311G*
B
0.02798

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 1.954
Br3 0.000 0.000 -1.954

Atom - Atom Distances (Å)
  Be1 Br2 Br3
Be11.95381.9538
Br21.95383.9077
Br31.95383.9077

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