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

using model chemistry: CCSD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at CCSD/aug-cc-pVDZ
 hartrees
Energy at 0K-224.105621
Energy at 298.15K-224.105346
HF Energy-223.633910
Nuclear repulsion energy54.088875
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 CCSD/aug-cc-pVDZ
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 1102 1062 113.83      
2 A1 483 465 22.12      
3 B2 1338 1289 383.41      

Unscaled Zero Point Vibrational Energy (zpe) 1461.4 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 1407.9 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 CCSD/aug-cc-pVDZ
ABC
4.45100 0.32984 0.30708

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.521
F2 0.000 1.160 -0.145
F3 0.000 -1.160 -0.145

Atom - Atom Distances (Å)
  B1 F2 F3
B11.33741.3374
F21.33742.3195
F31.33742.3195

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 120.259
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability