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All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: HF/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-311G**
 hartrees
Energy at 0K-224.321094
Energy at 298.15K-224.322437
Nuclear repulsion energy62.364692
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/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 2815 2557 134.84      
2 A1 1217 1105 167.60      
3 A1 575 522 29.45      
4 B1 1020 927 121.72      
5 B2 1480 1345 469.40      
6 B2 1175 1067 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 4140.5 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 3761.6 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/6-311G**
ABC
2.51145 0.35553 0.31144

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.455
H2 0.000 0.000 1.634
F3 0.000 1.117 -0.217
F4 0.000 -1.117 -0.217

Atom - Atom Distances (Å)
  B1 H2 F3 F4
B11.17951.30371.3037
H21.17952.16252.1625
F31.30372.16252.2342
F41.30372.16252.2342

picture of Difluoroborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 F3 121.035 H2 B1 F4 121.035
F3 B1 F4 117.930
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.566      
2 H -0.099      
3 F -0.233      
4 F -0.233      


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 1.102 1.102
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.020 0.000 0.000
y 0.000 -18.577 0.000
z 0.000 0.000 -15.741
Traceless
 xyz
x 3.140 0.000 0.000
y 0.000 -3.697 0.000
z 0.000 0.000 0.557
Polar
3z2-r21.114
x2-y24.557
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.278 0.000 0.000
y 0.000 1.841 0.000
z 0.000 0.000 1.857


<r2> (average value of r2) Å2
<r2> 37.081
(<r2>)1/2 6.089