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

using model chemistry: CCSD/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-5160.243238
Energy at 298.15K 
HF Energy-5159.719523
Nuclear repulsion energy242.460032
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/daug-cc-pVTZ
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 246 246 0.00      
2 Σu 1024 1024 409.95      
3 Πu 217 217 27.89      
3 Πu 217 217 27.89      

Unscaled Zero Point Vibrational Energy (zpe) 851.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 851.5 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/daug-cc-pVTZ
B
0.02815

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/daug-cc-pVTZ

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 1.948
Br3 0.000 0.000 -1.948

Atom - Atom Distances (Å)
  Be1 Br2 Br3
Be11.94791.9479
Br21.94793.8958
Br31.94793.8958

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