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

using model chemistry: B1B95/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B1B95/6-31G**
 hartrees
Energy at 0K-224.505541
Energy at 298.15K-224.505305
HF Energy-224.505541
Nuclear repulsion energy55.134272
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 B1B95/6-31G**
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 1180 1127 85.99      
2 A1 523 499 19.05      
3 B2 1445 1380 322.20      

Unscaled Zero Point Vibrational Energy (zpe) 1574.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1502.9 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 B1B95/6-31G**
ABC
4.67500 0.34200 0.31868

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.509
F2 0.000 1.139 -0.141
F3 0.000 -1.139 -0.141

Atom - Atom Distances (Å)
  B1 F2 F3
B11.31141.3114
F21.31142.2780
F31.31142.2780

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 120.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.383      
2 F -0.191      
3 F -0.191      


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 0.305 0.305
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.550 0.000 0.000
y 0.000 -16.534 0.000
z 0.000 0.000 -15.059
Traceless
 xyz
x 2.246 0.000 0.000
y 0.000 -2.230 0.000
z 0.000 0.000 -0.017
Polar
3z2-r2-0.033
x2-y22.984
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.827 0.000 0.000
y 0.000 2.191 0.000
z 0.000 0.000 1.521


<r2> (average value of r2) Å2
<r2> 34.402
(<r2>)1/2 5.865