return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for BrF3 (Bromine trifluoride)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-2868.668772
Energy at 298.15K-2868.672641
HF Energy-2867.957518
Nuclear repulsion energy322.087533
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 MP4/6-31G*
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 659 629        
2 A1 562 537        
3 A1 229 218        
4 B1 246 235        
5 B2 642 613        
6 B2 328 313        

Unscaled Zero Point Vibrational Energy (zpe) 1332.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1272.5 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 MP4/6-31G*
ABC
0.34376 0.13177 0.09526

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.295
F2 0.000 0.000 -1.472
F3 0.000 1.835 0.162
F4 0.000 -1.835 0.162

Atom - Atom Distances (Å)
  Br1 F2 F3 F4
Br11.76751.83971.8397
F21.76752.45722.4572
F31.83972.45723.6698
F41.83972.45723.6698

picture of Bromine trifluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Br1 F3 85.850 F2 Br1 F4 85.850
F3 Br1 F4 171.699
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability