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All results from a given calculation for BrO (Bromine monoxide)

using model chemistry: LSDA/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-2643.819870
Energy at 298.15K-2643.822758
HF Energy-2643.819870
Nuclear repulsion energy87.851851
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 LSDA/6-31G(2df,p)
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 845 831 0.33      

Unscaled Zero Point Vibrational Energy (zpe) 422.4 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 415.6 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 LSDA/6-31G(2df,p)
B
0.44560

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.314
O2 0.000 0.000 -1.373

Atom - Atom Distances (Å)
  Br1 O2
Br11.6866
O21.6866

picture of Bromine monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.336      
2 O -0.336      


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 1.636 1.636
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.874 0.000 0.000
y 0.000 -23.434 0.000
z 0.000 0.000 -23.442
Traceless
 xyz
x 1.564 0.000 0.000
y 0.000 -0.775 0.000
z 0.000 0.000 -0.788
Polar
3z2-r2-1.577
x2-y21.559
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 32.836
(<r2>)1/2 5.730