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

using model chemistry: BLYP/6-31+G**

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 BLYP/6-31+G**
 hartrees
Energy at 0K-2646.845994
Energy at 298.15K 
HF Energy-2646.845994
Nuclear repulsion energy83.462341
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 BLYP/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 694 690 0.07 17.41 0.26 0.41

Unscaled Zero Point Vibrational Energy (zpe) 347.0 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 345.2 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 BLYP/6-31+G**
B
0.40219

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.330
O2 0.000 0.000 -1.445

Atom - Atom Distances (Å)
  Br1 O2
Br11.7753
O21.7753

picture of Bromine monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.287      
2 O -0.287      


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 2.011 2.011
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.458 0.000 0.000
y 0.000 -22.711 0.000
z 0.000 0.000 -24.294
Traceless
 xyz
x -0.955 0.000 0.000
y 0.000 1.665 0.000
z 0.000 0.000 -0.709
Polar
3z2-r2-1.419
x2-y2-1.747
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.634 0.000 0.000
y 0.000 2.381 0.000
z 0.000 0.000 5.154


<r2> (average value of r2) Å2
<r2> 35.401
(<r2>)1/2 5.950