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

using model chemistry: HF/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-223.720434
Energy at 298.15K-223.720235
HF Energy-223.720434
Nuclear repulsion energy55.907021
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 HF/Def2TZVPP
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 1125 149.06      
2 A1 562 509 30.86      
3 B2 1512 1370 417.71      

Unscaled Zero Point Vibrational Energy (zpe) 1657.6 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 1502.4 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 HF/Def2TZVPP
ABC
4.79532 0.35181 0.32777

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.526
F2 0.000 1.121 -0.146
F3 0.000 -1.121 -0.146

Atom - Atom Distances (Å)
  B1 F2 F3
B11.30741.3074
F21.30742.2423
F31.30742.2423

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 118.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.587      
2 F -0.294      
3 F -0.294      


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 0.555 0.555
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.664 0.000 0.000
y 0.000 -17.740 0.000
z 0.000 0.000 -15.763
Traceless
 xyz
x 3.088 0.000 0.000
y 0.000 -3.027 0.000
z 0.000 0.000 -0.061
Polar
3z2-r2-0.121
x2-y24.077
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.229 0.000 0.000
y 0.000 2.269 0.000
z 0.000 0.000 1.871


<r2> (average value of r2) Å2
<r2> 34.130
(<r2>)1/2 5.842