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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-311G*
 hartrees
Energy at 0K-5162.478807
Energy at 298.15K 
HF Energy-5162.149433
Nuclear repulsion energy242.322757
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 B2PLYP=FULLultrafine/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 245 245 0.00 3.65 0.18 0.31
2 Σu 1018 1018 423.29 0.00 0.00 0.00
3 Πu 215 215 28.41 0.00 0.00 0.00
3 Πu 215 215 28.41 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 846.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 846.6 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 B2PLYP=FULLultrafine/6-311G*
B
0.02812

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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 1.949
Br3 0.000 0.000 -1.949

Atom - Atom Distances (Å)
  Be1 Br2 Br3
Be11.94901.9490
Br21.94903.8980
Br31.94903.8980

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