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

using model chemistry: MP2=FULL/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 MP2=FULL/Def2TZVPP
 hartrees
Energy at 0K-5160.371696
Energy at 298.15K 
HF Energy-5159.620777
Nuclear repulsion energy241.258380
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/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 241 241 0.00 4.33 0.11 0.20
2 Σu 1007 1007 412.07 0.00 0.00 0.00
3 Πu 215 215 28.46 0.00 0.00 0.00
3 Πu 215 215 28.46 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 838.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 838.4 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/Def2TZVPP
B
0.02787

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.958
Br3 0.000 0.000 -1.958

Atom - Atom Distances (Å)
  Be1 Br2 Br3
Be11.95761.9576
Br21.95763.9152
Br31.95763.9152

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