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

using model chemistry: wB97X-D/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at wB97X-D/aug-cc-pVQZ
 hartrees
Energy at 0K-224.613502
Energy at 298.15K-224.613265
HF Energy-224.613502
Nuclear repulsion energy 
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 wB97X-D/aug-cc-pVQZ
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 1150 1150 113.36      
2 A1 522 522 22.99      
3 B2 1405 1405 374.45      

Unscaled Zero Point Vibrational Energy (zpe) 1538.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1538.7 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 wB97X-D/aug-cc-pVQZ
ABC
4.78879 0.34273 0.31984

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.503
F2 0.000 1.138 -0.140
F3 0.000 -1.138 -0.140

Atom - Atom Distances (Å)
  B1 F2 F3
B11.30651.3065
F21.30652.2755
F31.30652.2755

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 121.117
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 1.198      
2 F -0.599      
3 F -0.599      


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 0.253 0.253
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.128 0.000 0.000
y 0.000 -17.329 0.000
z 0.000 0.000 -16.129
Traceless
 xyz
x 2.601 0.000 0.000
y 0.000 -2.200 0.000
z 0.000 0.000 -0.400
Polar
3z2-r2-0.801
x2-y23.201
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.802 0.000 0.000
y 0.000 2.846 0.000
z 0.000 0.000 2.583


<r2> (average value of r2) Å2
<r2> 34.821
(<r2>)1/2 5.901