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

using model chemistry: PBE1PBE/STO-3G

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 PBE1PBE/STO-3G
 hartrees
Energy at 0K-2619.803428
Energy at 298.15K 
HF Energy-2619.803428
Nuclear repulsion energy80.655425
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 PBE1PBE/STO-3G
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 798 704 14.79 4.69 0.42 0.59

Unscaled Zero Point Vibrational Energy (zpe) 399.1 cm-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 352.1 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 PBE1PBE/STO-3G
B
0.37559

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.342
O2 0.000 0.000 -1.495

Atom - Atom Distances (Å)
  Br1 O2
Br11.8371
O21.8371

picture of Bromine monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.081      
2 O -0.081      


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 0.154 0.154
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.167 0.000 0.000
y 0.000 -21.099 0.000
z 0.000 0.000 -20.625
Traceless
 xyz
x 0.695 0.000 0.000
y 0.000 -0.703 0.000
z 0.000 0.000 0.008
Polar
3z2-r20.017
x2-y20.932
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.296 0.000 0.000
y 0.000 0.093 0.000
z 0.000 0.000 2.332


<r2> (average value of r2) Å2
<r2> 34.861
(<r2>)1/2 5.904