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: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-2868.639366
Energy at 298.15K-2868.643326
HF Energy-2867.959502
Nuclear repulsion energy324.099648
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 690 646 29.45      
2 A1 579 542 1.43      
3 A1 242 227 14.01      
4 B1 252 236 14.39      
5 B2 662 620 244.70      
6 B2 345 323 4.51      

Unscaled Zero Point Vibrational Energy (zpe) 1384.7 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 1296.8 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
0.34888 0.13338 0.09649

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.296
F2 0.000 0.000 -1.460
F3 0.000 1.824 0.155
F4 0.000 -1.824 0.155

Atom - Atom Distances (Å)
  Br1 F2 F3 F4
Br11.75631.82931.8293
F21.75632.43622.4362
F31.82932.43623.6477
F41.82932.43623.6477

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 85.574 F2 Br1 F4 85.574
F3 Br1 F4 171.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability