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All results from a given calculation for BF2 (Boron difluoride radical)

using model chemistry: B2PLYP=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-224.487489
Energy at 298.15K-224.487251
HF Energy-224.319002
Nuclear repulsion energy55.053508
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 B2PLYP=FULL/6-311G*
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 1144 1144 100.22      
2 A1 525 525 23.10      
3 B2 1401 1401 340.58      

Unscaled Zero Point Vibrational Energy (zpe) 1534.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1534.9 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 B2PLYP=FULL/6-311G*
ABC
4.75296 0.33973 0.31707

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.504
F2 0.000 1.143 -0.140
F3 0.000 -1.143 -0.140

Atom - Atom Distances (Å)
  B1 F2 F3
B11.31201.3120
F21.31202.2855
F31.31202.2855

picture of Boron difluoride radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 B1 F3 121.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability