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

using model chemistry: PBEPBE/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at PBEPBE/6-31G
 hartrees
Energy at 0K-224.279595
Energy at 298.15K-224.279293
HF Energy-224.279595
Nuclear repulsion energy53.067202
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 PBEPBE/6-31G
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 1048 1034 75.66      
2 A1 467 461 21.02      
3 B2 1317 1299 244.31      

Unscaled Zero Point Vibrational Energy (zpe) 1416.1 cm-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 1396.6 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 PBEPBE/6-31G
ABC
4.35425 0.31651 0.29506

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.527
F2 0.000 1.184 -0.146
F3 0.000 -1.184 -0.146

Atom - Atom Distances (Å)
  B1 F2 F3
B11.36211.3621
F21.36212.3679
F31.36212.3679

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 120.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.501      
2 F -0.251      
3 F -0.251      


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 0.421 0.421
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.883 0.000 0.000
y 0.000 -17.864 0.000
z 0.000 0.000 -15.456
Traceless
 xyz
x 2.776 0.000 0.000
y 0.000 -3.194 0.000
z 0.000 0.000 0.418
Polar
3z2-r20.835
x2-y23.980
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.681 0.000 0.000
y 0.000 2.376 0.000
z 0.000 0.000 1.459


<r2> (average value of r2) Å2
<r2> 36.833
(<r2>)1/2 6.069