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

using model chemistry: QCISD(T)/Def2TZVPP

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 QCISD(T)/Def2TZVPP
 hartrees
Energy at 0K-5160.230708
Energy at 298.15K 
HF Energy-5159.620821
Nuclear repulsion energy240.077725
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 QCISD(T)/Def2TZVPP
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 237 237        
2 Σu 988 988        
3 Πu 209 209        
3 Πu 209 209        

Unscaled Zero Point Vibrational Energy (zpe) 821.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 821.5 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 QCISD(T)/Def2TZVPP
B
0.02760

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

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 1.967
Br3 0.000 0.000 -1.967

Atom - Atom Distances (Å)
  Be1 Br2 Br3
Be11.96721.9672
Br21.96723.9344
Br31.96723.9344

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