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

using model chemistry: PBEPBEultrafine/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at PBEPBEultrafine/3-21G
 hartrees
Energy at 0K-223.113479
Energy at 298.15K-223.113222
HF Energy-223.113479
Nuclear repulsion energy53.553122
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 PBEPBEultrafine/3-21G
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 1143 1133 49.45      
2 A1 495 491 17.45      
3 B2 1462 1449 173.37      

Unscaled Zero Point Vibrational Energy (zpe) 1550.4 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 1536.3 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 PBEPBEultrafine/3-21G
ABC
4.45228 0.32208 0.30035

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.521
F2 0.000 1.174 -0.145
F3 0.000 -1.174 -0.145

Atom - Atom Distances (Å)
  B1 F2 F3
B11.34951.3495
F21.34952.3473
F31.34952.3473

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 120.854
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.428      
2 F -0.214      
3 F -0.214      


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 0.044 0.044
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.891 0.000 0.000
y 0.000 -17.135 0.000
z 0.000 0.000 -15.604
Traceless
 xyz
x 2.479 0.000 0.000
y 0.000 -2.388 0.000
z 0.000 0.000 -0.091
Polar
3z2-r2-0.182
x2-y23.245
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.686 0.000 0.000
y 0.000 2.229 0.000
z 0.000 0.000 1.410


<r2> (average value of r2) Å2
<r2> 36.238
(<r2>)1/2 6.020