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All results from a given calculation for BrF5 (bromine pentafluoride)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-3067.760149
Energy at 298.15K-3067.765467
Nuclear repulsion energy632.083440
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**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 695 651 44.13      
2 A1 604 566 2.70      
3 A1 376 352 36.91      
4 B1 308 289 0.00      
5 B2 583 546 0.00      
6 B2 226 212 0.00      
7 E 692 648 257.94      
7 E 692 648 257.94      
8 E 404 379 6.28      
8 E 404 379 6.28      
9 E 238 223 1.22      
9 E 238 223 1.22      

Unscaled Zero Point Vibrational Energy (zpe) 2730.9 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 2557.4 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 MP2/6-31G**
ABC
0.10011 0.10011 0.06973

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.274
F2 0.000 0.000 -1.466
F3 0.000 1.784 0.100
F4 -1.784 0.000 0.100
F5 0.000 -1.784 0.100
F6 1.784 0.000 0.100

Atom - Atom Distances (Å)
  Br1 F2 F3 F4 F5 F6
Br11.74001.79221.79221.79221.7922
F21.74002.37342.37342.37342.3734
F31.79222.37342.52253.56732.5225
F41.79222.37342.52252.52253.5673
F51.79222.37343.56732.52252.5225
F61.79222.37342.52253.56732.5225

picture of bromine pentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Br1 F3 84.419 F2 Br1 F4 84.419
F2 Br1 F5 84.419 F2 Br1 F6 84.419
F3 Br1 F4 89.458 F3 Br1 F5 168.838
F3 Br1 F6 89.458 F4 Br1 F5 89.458
F4 Br1 F6 168.838 F5 Br1 F6 89.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability