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

using model chemistry: CBS-Q

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 CBS-Q
 hartrees
Energy at 0K-5160.570942
Energy at 298.15K-5160.566271
HF Energy-5154.761751
Nuclear repulsion energy244.327007
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 CBS-Q
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 258 258 0.00 2.03 0.22 0.37
2 Σu 1086 1086 462.14 0.00 0.00 0.00
3 Πu 334 334 38.64 0.00 0.00 0.00
3 Πu 334 334 38.64 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1005.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1005.6 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 CBS-Q
B
0.02892

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

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 1.933
Br3 0.000 0.000 -1.933

Atom - Atom Distances (Å)
  Be1 Br2 Br3
Be11.93301.9330
Br21.93303.8661
Br31.93303.8661

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