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: HF/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 HF/6-31G**
 hartrees
Energy at 0K-223.614512
Energy at 298.15K-223.614305
HF Energy-223.614512
Nuclear repulsion energy55.590663
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/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 1239 1118 131.06      
2 A1 553 499 27.34      
3 B2 1507 1361 397.53      

Unscaled Zero Point Vibrational Energy (zpe) 1649.6 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1488.9 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/6-31G**
ABC
4.69549 0.34850 0.32442

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.508
F2 0.000 1.128 -0.141
F3 0.000 -1.128 -0.141

Atom - Atom Distances (Å)
  B1 F2 F3
B11.30141.3014
F21.30142.2566
F31.30142.2566

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 120.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.584      
2 F -0.292      
3 F -0.292      


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 0.697 0.697
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.304 0.000 0.000
y 0.000 -17.356 0.000
z 0.000 0.000 -14.963
Traceless
 xyz
x 2.856 0.000 0.000
y 0.000 -3.222 0.000
z 0.000 0.000 0.367
Polar
3z2-r20.733
x2-y24.052
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.722 0.000 0.000
y 0.000 1.911 0.000
z 0.000 0.000 1.292


<r2> (average value of r2) Å2
<r2> 34.059
(<r2>)1/2 5.836