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: TPSSh/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at TPSSh/STO-3G
 hartrees
Energy at 0K-221.377728
Energy at 298.15K-221.377460
HF Energy-221.377728
Nuclear repulsion energy54.532303
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 TPSSh/STO-3G
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 1242 1242 20.47      
2 A1 544 544 7.32      
3 B2 1516 1516 119.45      

Unscaled Zero Point Vibrational Energy (zpe) 1650.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1650.6 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 TPSSh/STO-3G
ABC
4.28430 0.33896 0.31411

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.531
F2 0.000 1.144 -0.148
F3 0.000 -1.144 -0.148

Atom - Atom Distances (Å)
  B1 F2 F3
B11.33041.3304
F21.33042.2881
F31.33042.2881

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 118.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.193      
2 F -0.096      
3 F -0.096      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.189 0.189
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.721 0.000 0.000
y 0.000 1.369 0.000
z 0.000 0.000 0.695


<r2> (average value of r2) Å2
<r2> 33.487
(<r2>)1/2 5.787