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All results from a given calculation for BCl (boron monochloride)

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-481.885243
Energy at 298.15K-481.884050
Nuclear repulsion energy25.764995
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 806 727 274.31      

Unscaled Zero Point Vibrational Energy (zpe) 402.8 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 363.6 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/3-21G*
B
0.66058

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 -1.349
Cl2 0.000 0.000 0.397

Atom - Atom Distances (Å)
  B1 Cl2
B11.7458
Cl21.7458

picture of boron monochloride 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 0.295 -0.019    
2 Cl -0.295 0.019    


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 0.626 0.626
CHELPG 0.000 0.000 0.158 0.158
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.588 0.000 0.000
y 0.000 -18.588 0.000
z 0.000 0.000 -23.449
Traceless
 xyz
x 2.431 0.000 0.000
y 0.000 2.431 0.000
z 0.000 0.000 -4.861
Polar
3z2-r2-9.723
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 2.904 0.000 0.000
y 0.000 2.904 0.000
z 0.000 0.000 4.702


<r2> (average value of r2) Å2
<r2> 24.397
(<r2>)1/2 4.939