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

using model chemistry: QCISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at QCISD/3-21G*
 hartrees
Energy at 0K-222.693639
Energy at 298.15K-222.693405
HF Energy-222.411249
Nuclear repulsion energy53.690236
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 QCISD/3-21G*
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 1190 1144 77.85      
2 A1 520 499 28.19      
3 B2 1515 1457 223.85      

Unscaled Zero Point Vibrational Energy (zpe) 1612.6 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1549.9 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 QCISD/3-21G*
ABC
4.41499 0.32458 0.30235

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.523
F2 0.000 1.169 -0.145
F3 0.000 -1.169 -0.145

Atom - Atom Distances (Å)
  B1 F2 F3
B11.34691.3469
F21.34692.3383
F31.34692.3383

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 120.456
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability