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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-510.605415
Energy at 298.15K-510.609471
Nuclear repulsion energy237.949377
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/SDD
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 505 488 19.69      
2 A1 423 408 2.38      
3 A1 258 249 42.12      
4 B1 225 218 0.00      
5 B2 424 410 0.00      
6 B2 155 149 0.00      
7 E 596 575 88.12      
7 E 596 575 88.12      
8 E 289 279 4.21      
8 E 289 279 4.21      
9 E 177 171 7.01      
9 E 177 171 7.01      

Unscaled Zero Point Vibrational Energy (zpe) 2058.0 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1986.6 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 MP2/SDD
ABC
0.08510 0.08510 0.05955

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.305
F2 0.000 0.000 -1.596
F3 0.000 1.930 0.102
F4 -1.930 0.000 0.102
F5 0.000 -1.930 0.102
F6 1.930 0.000 0.102

Atom - Atom Distances (Å)
  Br1 F2 F3 F4 F5 F6
Br11.90161.94081.94081.94081.9408
F21.90162.57102.57102.57102.5710
F31.94082.57102.72963.86032.7296
F41.94082.57102.72962.72963.8603
F51.94082.57103.86032.72962.7296
F61.94082.57102.72963.86032.7296

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 83.988 F2 Br1 F4 83.988
F2 Br1 F5 83.988 F2 Br1 F6 83.988
F3 Br1 F4 89.372 F3 Br1 F5 167.977
F3 Br1 F6 89.372 F4 Br1 F5 89.372
F4 Br1 F6 167.977 F5 Br1 F6 89.372
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability