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The optimized geometry of HBr, based on the Double Zeta Valence (DZV) calculation, can be seen by clicking on the button below.
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The button HBr Bond Length will appear in the box below.
The bond length of Hbr, as determined by the DZV level of theory.
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The electrostatic potential of HBr is mapped on the molecule. Red denotes high electron density, and blue denotes low electron density.
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The button HBr HOMO will appear in the box below. The Highest Occupied Molecular Orbital (HOMO) for HBr was calculated using DZV.
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The Lowest Unoccupied Molecular Orbital (LUMO) for HBr was determined with the DZV level of theory.
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The partial charges on hydrogen and bromine are depicted.
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Table 1: HBr Molecular Orbitals and their corresponding energies and occupation numbers.

Occupation Number	Energy (Hartrees)	Bonding	Molecular Orbital
0	0.6641	nonbonding
0	0.1362	antibonding
2	-0.4349	nonbonding
2	-0.4349	nonbonding
2	-0.5758	nonbonding
2	-1.0317	bonding
2	-3.1933	nonbonding
2	-3.1933	nonbonding
2	-3.2094	nonbonding
2	-3.2094	nonbonding
2	-3.2094	nonbonding
2	-7.4577	nonbonding
2	-7.4577	nonbonding
2	-7.4684	nonbonding
2	-9.7026	nonbonding

Table 2: The dipole moments calculated at different levels of theory and diffuse functions.

(D,F,L)	3-21G Dipole Moment (D)	(D,F,L)	6-31G Dipole Moment (D)	(D,F,L)	DZV Dipole Moment (D)
(1,0,1)	1.050075	(1,0,1)	1.146264	(1,0,1)	1.097927
(2,0,2)	0.855275	(2,0,2)	0.978206	(2,0,2)	0.950998
(3,0,3)	0.893857	(3,0,3)	0.951680	(3,0,3)	0.961316

D=#D heavy atom polarization functions
F=#F heavy atom polarization funtions
L=# Light atom polarization functions

Table 3: The most accurate dipole moment value with the corresponding theoretical value.

Calculated	0.893857D
Theoretical	0.827D

The best dipole moment was determined to be the value calculated based on the 3-21G optimization.

Calculated Vibrational Frequency: 2635.8 1/cm


Figure 1: The potential energy of bond stretching for HBr. The three different levels of theory are all plotted on this graph.