return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)/cc-pVQZ

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(T)/cc-pVQZ
 hartrees
Energy at 0K-224.367641
Energy at 298.15K-224.367411
HF Energy-223.726240
Nuclear repulsion energy55.285525
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(T)/cc-pVQZ
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 1170 1135        
2 A1 528 512        
3 B2 1433 1390        

Unscaled Zero Point Vibrational Energy (zpe) 1565.5 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 1518.1 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(T)/cc-pVQZ
ABC
4.78437 0.34275 0.31984

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.503
F2 0.000 1.138 -0.140
F3 0.000 -1.138 -0.140

Atom - Atom Distances (Å)
  B1 F2 F3
B11.30661.3066
F21.30662.2754
F31.30662.2754

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 121.093
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability