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

using model chemistry: SVWN/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 SVWN/aug-cc-pVTZ
 hartrees
Energy at 0K-223.580633
Energy at 298.15K-223.580389
HF Energy-223.580633
Nuclear repulsion energy55.453748
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 SVWN/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 1158 1149 90.63      
2 A1 508 504 20.76      
3 B2 1433 1421 340.93      

Unscaled Zero Point Vibrational Energy (zpe) 1549.2 cm-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 1537.0 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 SVWN/aug-cc-pVTZ
ABC
4.80976 0.34486 0.32178

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.501
F2 0.000 1.134 -0.139
F3 0.000 -1.134 -0.139

Atom - Atom Distances (Å)
  B1 F2 F3
B11.30271.3027
F21.30272.2685
F31.30272.2685

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 121.072
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.493      
2 F -0.246      
3 F -0.246      


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 0.138 0.138
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.548 0.000 0.000
y 0.000 -17.279 0.000
z 0.000 0.000 -16.421
Traceless
 xyz
x 2.302 0.000 0.000
y 0.000 -1.795 0.000
z 0.000 0.000 -0.507
Polar
3z2-r2-1.015
x2-y22.731
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.946 0.000 0.000
y 0.000 3.117 0.000
z 0.000 0.000 2.814


<r2> (average value of r2) Å2
<r2> 34.809
(<r2>)1/2 5.900