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

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-224.140906
Energy at 298.15K-224.140683
HF Energy-223.672502
Nuclear repulsion energy55.175255
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 CCD/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 1166 1114 115.57      
2 A1 538 514 25.99      
3 B2 1436 1372 368.94      

Unscaled Zero Point Vibrational Energy (zpe) 1570.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1499.6 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 CCD/6-311G**
ABC
4.80935 0.34076 0.31821

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.502
F2 0.000 1.141 -0.139
F3 0.000 -1.141 -0.139

Atom - Atom Distances (Å)
  B1 F2 F3
B11.30871.3087
F21.30872.2821
F31.30872.2821

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 121.363
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability