return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HOBr (Hypobromous acid)

using model chemistry: HSEh1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-2647.061043
Energy at 298.15K 
HF Energy-2647.061043
Nuclear repulsion energy93.042273
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 HSEh1PBE/6-31+G**
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-31+G**
ABC
20.39576 0.34992 0.34402

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.920 1.684 0.000
O2 0.021 1.459 0.000
Br3 0.021 -0.382 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.96802.2700
O20.96801.8404
Br32.27001.8404

picture of Hypobromous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 O2 Br3 103.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.367      
2 O -0.474      
3 Br 0.106      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.642 -0.093 0.000 1.644
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.928 -3.411 0.000
y -3.411 -21.995 0.000
z 0.000 0.000 -25.353
Traceless
 xyz
x 0.746 -3.411 0.000
y -3.411 2.145 0.000
z 0.000 0.000 -2.892
Polar
3z2-r2-5.783
x2-y2-0.933
xy-3.411
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.845 -0.129 0.000
y -0.129 4.638 0.000
z 0.000 0.000 2.720


<r2> (average value of r2) Å2
<r2> 40.454
(<r2>)1/2 6.360