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

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-224.301227
Energy at 298.15K-224.300994
HF Energy-223.706984
Nuclear repulsion energy55.026528
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 MP4/cc-pVTZ
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 1163 1127        
2 A1 522 506        
3 B2 1434 1390        

Unscaled Zero Point Vibrational Energy (zpe) 1559.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1511.3 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 MP4/cc-pVTZ
ABC
4.76509 0.33920 0.31666

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.504
F2 0.000 1.144 -0.140
F3 0.000 -1.144 -0.140

Atom - Atom Distances (Å)
  B1 F2 F3
B11.31241.3124
F21.31242.2873
F31.31242.2873

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 121.249
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability