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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-224.406578
Energy at 298.15K-224.406333
HF Energy-224.263911
Nuclear repulsion energy54.569352
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/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 1132 1085 87.93      
2 A1 515 494 20.16      
3 B2 1396 1338 320.63      

Unscaled Zero Point Vibrational Energy (zpe) 1521.8 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 1458.7 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/cc-pVDZ
ABC
4.62121 0.33444 0.31187

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.512
F2 0.000 1.152 -0.142
F3 0.000 -1.152 -0.142

Atom - Atom Distances (Å)
  B1 F2 F3
B11.32441.3244
F21.32442.3035
F31.32442.3035

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 120.843
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability