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

using model chemistry: TPSSh/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at TPSSh/aug-cc-pVTZ
 hartrees
Energy at 0K-224.656710
Energy at 298.15K-224.656465
HF Energy-224.656710
Nuclear repulsion energy54.982504
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 TPSSh/aug-cc-pVTZ
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 1142 1102 99.01      
2 A1 511 493 20.55      
3 B2 1394 1345 359.79      

Unscaled Zero Point Vibrational Energy (zpe) 1523.2 cm-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 1470.2 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 TPSSh/aug-cc-pVTZ
ABC
4.71888 0.33915 0.31641

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.506
F2 0.000 1.144 -0.141
F3 0.000 -1.144 -0.141

Atom - Atom Distances (Å)
  B1 F2 F3
B11.31401.3140
F21.31402.2875
F31.31402.2875

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 121.014
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.687      
2 F -0.343      
3 F -0.343      


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 0.250 0.250
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.759 0.000 0.000
y 0.000 2.944 0.000
z 0.000 0.000 2.608


<r2> (average value of r2) Å2
<r2> 35.135
(<r2>)1/2 5.927