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

using model chemistry: CCSD=FULL/aug-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=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-5160.348992
Energy at 298.15K 
HF Energy-5159.719128
Nuclear repulsion energy243.884546
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=FULL/aug-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 251 238 0.00      
2 Σu 1036 985 409.77      
3 Πu 220 210 27.02      
3 Πu 220 210 27.02      

Unscaled Zero Point Vibrational Energy (zpe) 863.6 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 821.3 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=FULL/aug-cc-pVTZ
B
0.02848

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-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 1.937
Br3 0.000 0.000 -1.937

Atom - Atom Distances (Å)
  Be1 Br2 Br3
Be11.93651.9365
Br21.93653.8731
Br31.93653.8731

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