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

using model chemistry: MP2=FULL/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 MP2=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-5160.346814
Energy at 298.15K 
HF Energy-5159.719155
Nuclear repulsion energy244.259823
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 MP2=FULL/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 251 251 0.00 5.16 0.06 0.12
2 Σu 1051 1051 410.26 0.00 0.00 0.00
3 Πu 223 223 25.90 0.00 0.00 0.00
3 Πu 223 223 25.90 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 874.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 874.2 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 MP2=FULL/daug-cc-pVTZ
B
0.02857

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.934
Br3 0.000 0.000 -1.934

Atom - Atom Distances (Å)
  Be1 Br2 Br3
Be11.93361.9336
Br21.93363.8671
Br31.93363.8671

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