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

using model chemistry: HF/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 HF/cc-pVTZ
 hartrees
Energy at 0K-223.707837
Energy at 298.15K-223.707641
HF Energy-223.707837
Nuclear repulsion energy55.937141
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/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 1243 1131 140.34      
2 A1 563 513 29.68      
3 B2 1514 1378 406.93      

Unscaled Zero Point Vibrational Energy (zpe) 1660.3 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 1511.1 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 HF/cc-pVTZ
ABC
4.80736 0.35210 0.32807

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.502
F2 0.000 1.123 -0.139
F3 0.000 -1.123 -0.139

Atom - Atom Distances (Å)
  B1 F2 F3
B11.29261.2926
F21.29262.2450
F31.29262.2450

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 120.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.442      
2 F -0.221      
3 F -0.221      


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 0.553 0.553
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.618 0.000 0.000
y 0.000 -17.650 0.000
z 0.000 0.000 -15.680
Traceless
 xyz
x 3.047 0.000 0.000
y 0.000 -3.001 0.000
z 0.000 0.000 -0.046
Polar
3z2-r2-0.092
x2-y24.032
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.147 0.000 0.000
y 0.000 2.174 0.000
z 0.000 0.000 1.768


<r2> (average value of r2) Å2
<r2> 34.063
(<r2>)1/2 5.836