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All results from a given calculation for BrCl (Bromine monochloride)

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-3031.862487
Energy at 298.15K 
HF Energy-3031.862487
Nuclear repulsion energy148.324999
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/6-311+G(3df,2p)
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 491 446 2.81 24.55 0.23 0.37

Unscaled Zero Point Vibrational Energy (zpe) 245.2 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 222.8 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/6-311+G(3df,2p)
B
0.15438

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.694
Cl2 0.000 0.000 -1.429

Atom - Atom Distances (Å)
  Br1 Cl2
Br12.1228
Cl22.1228

picture of Bromine monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.126      
2 Cl -0.126      


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 0.482 0.482
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.525 0.000 0.000
y 0.000 -31.525 0.000
z 0.000 0.000 -27.868
Traceless
 xyz
x -1.829 0.000 0.000
y 0.000 -1.829 0.000
z 0.000 0.000 3.658
Polar
3z2-r27.315
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 4.123 0.000 0.000
y 0.000 4.123 0.000
z 0.000 0.000 7.380


<r2> (average value of r2) Å2
<r2> 70.490
(<r2>)1/2 8.396