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All results from a given calculation for BrF (Bromine monofluoride)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-2669.817844
Energy at 298.15K-2669.820758
HF Energy-2669.433974
Nuclear repulsion energy95.499358
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 MP2/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 723 683 23.51      

Unscaled Zero Point Vibrational Energy (zpe) 361.3 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 341.3 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 MP2/6-31G(2df,p)
B
0.36136

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.357
F2 0.000 0.000 -1.388

Atom - Atom Distances (Å)
  Br1 F2
Br11.7445
F21.7445

picture of Bromine monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability