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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-2868.192040
Energy at 298.15K-2868.195616
HF Energy-2867.715077
Nuclear repulsion energy307.760691
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 560 536 8.57      
2 A1 457 437 0.38      
3 A1 207 198 21.76      
4 B1 198 190 22.20      
5 B2 577 552 104.87      
6 B2 301 288 4.87      

Unscaled Zero Point Vibrational Energy (zpe) 1150.1 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 1100.4 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
0.31500 0.12116 0.08751

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 0.339
F2 0.000 0.000 -1.523
F3 0.000 1.914 0.102
F4 0.000 -1.914 0.102

Atom - Atom Distances (Å)
  Br1 F2 F3 F4
Br11.86221.92831.9283
F21.86222.51012.5101
F31.92832.51013.8271
F41.92832.51013.8271

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 82.918 F2 Br1 F4 82.918
F3 Br1 F4 165.835
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability