HSO4- ion, Hydrogen sulfate ion

O3
||
O5 = S1 - O2
// |
O4H6
The ion charge is -1.

Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

S1 charge= 1.151
O2 charge=-0.667
O3 charge=-0.632
O4 charge=-0.652
O5 charge=-0.586
H6 charge= 0.388
with a dipole moment of 2.26556 Debye

Bond Lengths:

between S1 and O2: distance=1.758 ang___ between S1 and O3: distance=1.502 ang___
between S1 and O4: distance=1.507 ang___ between S1 and O5: distance=1.494 ang___
between O2 and O5: distance=2.530 ang___ between O2 and H6: distance=0.979 ang___
between O3 and O4: distance=2.521 ang___ between O3 and O5: distance=2.531 ang___
between O4 and O5: distance=2.546 ang___

Bond Angles:

for O3-S1-O2: angle=104.5 deg___ for O4-S1-O2: angle=102.6 deg___
for O5-S1-O2: angle=101.8 deg___ for H6-O2-S1: angle=101.9 deg___

Top of page.

Bond Orders (Mulliken):

between S1 and O2: order=0.789___ between S1 and O3: order=1.602___
between S1 and O4: order=1.579___ between S1 and O5: order=1.646___
between O2 and O5: order=-0.051___ between O2 and H6: order=0.871___
between O3 and O4: order=-0.116___ between O3 and O5: order=-0.135___
between O4 and O5: order=-0.121___

Top of page.

Best Lewis Structure

The Lewis structure that is closest to your structure is determined. The hybridization of the atoms in this idealized Lewis structure is given in the table below. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

Hybridization in the Best Lewis Structure

1. A bonding orbital for S1-O2 with 1.9795 electrons
__has 28.80% S 1 character in a s0.60 p3 d0.11 hybrid
__has 71.20% O 2 character in a s0.50 p3 hybrid

2. A bonding orbital for S1-O3 with 1.9825 electrons
__has 36.53% S 1 character in a sp2.51 d0.06 hybrid
__has 63.47% O 3 character in a s0.78 p3 hybrid

3. A bonding orbital for S1-O4 with 1.9816 electrons
__has 36.53% S 1 character in a sp2.56 d0.07 hybrid
__has 63.47% O 4 character in a s0.76 p3 hybrid

4. A bonding orbital for S1-O5 with 1.9837 electrons
__has 36.58% S 1 character in a sp2.45 d0.06 hybrid
__has 63.42% O 5 character in a s0.80 p3 hybrid

5. A bonding orbital for O2-H6 with 1.9931 electrons
__has 73.26% O 2 character in a s0.88 p3 hybrid
__has 26.74% H 6 character in a s orbital

15. A lone pair orbital for O2 with 1.9909 electrons
__made from a sp0.59 hybrid

16. A lone pair orbital for O2 with 1.9788 electrons
__made from a p3 hybrid

17. A lone pair orbital for O3 with 1.9839 electrons
__made from a sp0.25 hybrid

18. A lone pair orbital for O3 with 1.8891 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

19. A lone pair orbital for O3 with 1.8515 electrons
__made from a p3 hybrid

20. A lone pair orbital for O4 with 1.9842 electrons
__made from a sp0.25 hybrid

21. A lone pair orbital for O4 with 1.8917 electrons
__made from a p3 hybrid

22. A lone pair orbital for O4 with 1.8594 electrons
__made from a p3 hybrid

23. A lone pair orbital for O5 with 1.9837 electrons
__made from a sp0.26 hybrid

24. A lone pair orbital for O5 with 1.8840 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

25. A lone pair orbital for O5 with 1.8483 electrons
__made from a p3 hybrid

129. A antibonding orbital for S1-O2 with 0.2894 electrons
__has 71.20% S 1 character in a s0.60 p3 d0.11 hybrid
__has 28.80% O 2 character in a s0.50 p3 hybrid

130. A antibonding orbital for S1-O3 with 0.1313 electrons
__has 63.47% S 1 character in a sp2.51 d0.06 hybrid
__has 36.53% O 3 character in a s0.78 p3 hybrid

131. A antibonding orbital for S1-O4 with 0.1340 electrons
__has 63.47% S 1 character in a sp2.56 d0.07 hybrid
__has 36.53% O 4 character in a s0.76 p3 hybrid

132. A antibonding orbital for S1-O5 with 0.1264 electrons
__has 63.42% S 1 character in a sp2.45 d0.06 hybrid
__has 36.58% O 5 character in a s0.80 p3 hybrid

-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 2 O 3 O 4 O 5 -

Top of page.

Donor Acceptor Interactions in the Best Lewis Structure

The localized orbitals in your best Lewis structure can interact strongly. A filled bonding or lone pair orbital can act as a donor and an empty or filled bonding, antibonding, or lone pair orbital can act as an acceptor. These interactions can strengthen and weaken bonds. For example, a lone pair donor->antibonding acceptor orbital interaction will weaken the bond associated with the antibonding orbital. Conversly, an interaction with a bonding pair as the acceptor will strengthen the bond. Strong electron delocalization in your best Lewis structure will also show up as donor-acceptor interactions.
Interactions greater than 20 kJ/mol for bonding and lone pair orbitals are listed below.

The interaction of bonding donor orbital, 2, for S1-O3 with the antibonding acceptor orbital, 129, for S1-O2 is 22.9 kJ/mol.

The interaction of bonding donor orbital, 3, for S1-O4 with the antibonding acceptor orbital, 129, for S1-O2 is 26.1 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O2 with the antibonding acceptor orbital, 130, for S1-O3 is 23.6 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 131, for S1-O4 is 87.8 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 132, for S1-O5 is 81.6 kJ/mol.

The interaction of the third lone pair donor orbital, 19, for O3 with the antibonding acceptor orbital, 129, for S1-O2 is 170. kJ/mol.

The interaction of the third lone pair donor orbital, 19, for O3 with the antibonding acceptor orbital, 132, for S1-O5 is 21.9 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 130, for S1-O3 is 89.7 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 132, for S1-O5 is 73.9 kJ/mol.

The interaction of the third lone pair donor orbital, 22, for O4 with the antibonding acceptor orbital, 129, for S1-O2 is 162. kJ/mol.

The interaction of the third lone pair donor orbital, 22, for O4 with the antibonding acceptor orbital, 132, for S1-O5 is 28.3 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O5 with the antibonding acceptor orbital, 130, for S1-O3 is 93.1 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O5 with the antibonding acceptor orbital, 131, for S1-O4 is 81.2 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O5 with the antibonding acceptor orbital, 129, for S1-O2 is 164. kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O5 with the antibonding acceptor orbital, 131, for S1-O4 is 27.6 kJ/mol.

The interaction of antibonding donor orbital, 131, for S1-O4 with the antibonding acceptor orbital, 132, for S1-O5 is 215. kJ/mol.

Top of page.

Molecular Orbital Energies

The orbital energies are given in eV, where 1 eV=96.49 kJ/mol. Orbitals with very low energy are core 1s orbitals. More antibonding orbitals than you might expect are sometimes listed, because d orbitals are always included for heavy atoms and p orbitals are included for H atoms. Up spins are shown with a ^ and down spins are shown as v.

29 ----- 7.769

28 ----- 6.029
27 ----- 5.488

26 ----- 4.359


25 -^-v- -1.226

24 -^-v- -1.742

23 -^-v- -2.209

22 -^-v- -3.142
21 -^-v- -3.191
20 -^-v- -3.243

19 -^-v- -3.607


18 -^-v- -5.619

17 -^-v- -6.384

16 -^-v- -6.618


15 -^-v- -7.884


14 -^-v- -10.23


13 -^-v- -19.24

12 -^-v- -19.36

11 -^-v- -20.05


10 -^-v- -23.21


9 -^-v- -155.0 8 -^-v- -155.0

7 -^-v- -155.1


6 -^-v- -207.8


5 -^-v- -501.1
4 -^-v- -501.1
3 -^-v- -501.1


2 -^-v- -502.3


1 -^-v- -2388.

Top of page.

Total Electronic Energy

The total electronic energy is a very large number, so by convention the units are given in atomic units, that is Hartrees (H). One Hartree is 2625.5 kJ/mol. The energy reference is for totally dissociated atoms. In other words, the reference state is a gas consisting of nuclei and electrons all at infinite distance from each other. The electronic energy includes all electric interactions and the kinetic energy of the electrons. This energy does not include translation, rotation, or vibration of the the molecule.

Total electronic energy = -699.9052350380 Hartrees

Top of page.

-> Return to Molecular Structure Page. -> Return to Chemistry Home Page