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All results from a given calculation for BF (Boron monofluoride)

using model chemistry: HF/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at HF/3-21G
 hartrees
Energy at 0K-123.433576
Energy at 298.15K 
HF Energy-123.433576
Nuclear repulsion energy18.280819
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/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 Σ 1480 1340 137.74 3.45 0.35 0.52

Unscaled Zero Point Vibrational Energy (zpe) 739.9 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 670.1 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/3-21G
B
1.42533

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.837
F2 0.000 0.000 0.465

Atom - Atom Distances (Å)
  B1 F2
B11.3026
F21.3026

picture of Boron monofluoride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.370      
2 F -0.370      


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 0.595 0.595
CHELPG        
AIM        
ESP 0.000 0.000 0.424 0.424


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.977 0.000 0.000
y 0.000 -9.977 0.000
z 0.000 0.000 -15.050
Traceless
 xyz
x 2.536 0.000 0.000
y 0.000 2.536 0.000
z 0.000 0.000 -5.073
Polar
3z2-r2-10.145
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.329 0.000 0.000
y 0.000 2.329 0.000
z 0.000 0.000 1.813


<r2> (average value of r2) Å2
<r2> 12.742
(<r2>)1/2 3.570