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

using model chemistry: MP2/CEP-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/CEP-31G
 hartrees
Energy at 0K-132.509915
Energy at 298.15K-132.513813
Nuclear repulsion energy157.034577
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/CEP-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 488 471 19.98      
2 A1 396 383 1.93      
3 A1 248 239 37.98      
4 B1 215 208 0.00      
5 B2 398 384 0.00      
6 B2 149 144 0.00      
7 E 582 563 72.72      
7 E 582 563 72.72      
8 E 277 267 3.24      
8 E 277 267 3.24      
9 E 173 167 6.57      
9 E 173 167 6.57      

Unscaled Zero Point Vibrational Energy (zpe) 1978.6 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1911.9 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/CEP-31G
ABC
0.08318 0.08318 0.05818

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

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.308
F2 0.000 0.000 -1.614
F3 0.000 1.953 0.104
F4 -1.953 0.000 0.104
F5 0.000 -1.953 0.104
F6 1.953 0.000 0.104

Atom - Atom Distances (Å)
  Br1 F2 F3 F4 F5 F6
Br11.92191.96331.96331.96331.9633
F21.92192.60092.60092.60092.6009
F31.96332.60092.76163.90542.7616
F41.96332.60092.76162.76163.9054
F51.96332.60093.90542.76162.7616
F61.96332.60092.76163.90542.7616

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 84.040 F2 Br1 F4 84.040
F2 Br1 F5 84.040 F2 Br1 F6 84.040
F3 Br1 F4 89.382 F3 Br1 F5 168.081
F3 Br1 F6 89.382 F4 Br1 F5 89.382
F4 Br1 F6 168.081 F5 Br1 F6 89.382
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability