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

using model chemistry: PBEPBEultrafine/6-311G*

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/6-311G*
 hartrees
Energy at 0K-224.400328
Energy at 298.15K-224.400067
HF Energy-224.400328
Nuclear repulsion energy54.630462
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/6-311G*
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 1106 1095 83.66      
2 A1 504 499 18.37      
3 B2 1353 1339 304.28      

Unscaled Zero Point Vibrational Energy (zpe) 1481.7 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 1466.3 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/6-311G*
ABC
4.64141 0.33506 0.31250

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.510
F2 0.000 1.151 -0.142
F3 0.000 -1.151 -0.142

Atom - Atom Distances (Å)
  B1 F2 F3
B11.32271.3227
F21.32272.3014
F31.32272.3014

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 120.905
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.227      
2 F -0.114      
3 F -0.114      


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 0.173 0.173
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.176 0.000 0.000
y 0.000 -17.015 0.000
z 0.000 0.000 -15.748
Traceless
 xyz
x 2.206 0.000 0.000
y 0.000 -2.053 0.000
z 0.000 0.000 -0.153
Polar
3z2-r2-0.306
x2-y22.839
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.107 0.000 0.000
y 0.000 2.531 0.000
z 0.000 0.000 1.822


<r2> (average value of r2) Å2
<r2> 35.272
(<r2>)1/2 5.939