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

using model chemistry: LSDA/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at LSDA/6-311G*
 hartrees
Energy at 0K-223.544579
Energy at 298.15K-223.544334
HF Energy-223.544579
Nuclear repulsion energy55.387317
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 LSDA/6-311G*
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 1151 1132 84.67      
2 A1 514 506 20.10      
3 B2 1419 1396 306.14      

Unscaled Zero Point Vibrational Energy (zpe) 1541.8 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 1516.6 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 LSDA/6-311G*
ABC
4.72847 0.34500 0.32154

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.506
F2 0.000 1.134 -0.140
F3 0.000 -1.134 -0.140

Atom - Atom Distances (Å)
  B1 F2 F3
B11.30521.3052
F21.30522.2680
F31.30522.2680

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 120.643
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.190      
2 F -0.095      
3 F -0.095      


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 0.128 0.128
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.250 0.000 0.000
y 0.000 -16.959 0.000
z 0.000 0.000 -15.834
Traceless
 xyz
x 2.147 0.000 0.000
y 0.000 -1.918 0.000
z 0.000 0.000 -0.230
Polar
3z2-r2-0.459
x2-y22.710
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.153 0.000 0.000
y 0.000 2.511 0.000
z 0.000 0.000 1.831


<r2> (average value of r2) Å2
<r2> 34.576
(<r2>)1/2 5.880