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

using model chemistry: B3PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B3PW91/3-21G*
 hartrees
Energy at 0K-223.262417
Energy at 298.15K-223.262173
HF Energy-223.262417
Nuclear repulsion energy53.919754
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 B3PW91/3-21G*
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 1180 1132 68.37      
2 A1 508 488 23.25      
3 B2 1505 1444 210.38      

Unscaled Zero Point Vibrational Energy (zpe) 1596.9 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1532.1 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 B3PW91/3-21G*
ABC
4.47604 0.32703 0.30476

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.520
F2 0.000 1.165 -0.144
F3 0.000 -1.165 -0.144

Atom - Atom Distances (Å)
  B1 F2 F3
B11.34081.3408
F21.34082.3295
F31.34082.3295

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 120.609
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.525      
2 F -0.263      
3 F -0.263      


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 0.295 0.295
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.668 0.000 0.000
y 0.000 -17.550 0.000
z 0.000 0.000 -15.392
Traceless
 xyz
x 2.803 0.000 0.000
y 0.000 -3.020 0.000
z 0.000 0.000 0.216
Polar
3z2-r20.432
x2-y23.882
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.630 0.000 0.000
y 0.000 2.089 0.000
z 0.000 0.000 1.290


<r2> (average value of r2) Å2
<r2> 35.850
(<r2>)1/2 5.987