return to home page

III.G.1.a.

Compare Calculated Bonds for N-O

BLYP/TZVP

Histogram of Bond lengths (in Å) vs number of species


Values greater than 1.70 are in the 1.70 bin. Values less than 1.10 are in the 1.10 bin.

histogram chart 9 line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 8 line line line line line line line line line line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line
histogram chart 7 line line line line histogram chart line line line line line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line
histogram chart 6 line line line line histogram chart line line line line line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line
histogram chart 5 line line line line histogram chart line line histogram chart line line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line
histogram chart 4 line line line line histogram chart line line histogram chart line line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line
histogram chart 3 line line line line histogram chart line line histogram chart line line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line
histogram chart 2 line line line line histogram chart line line histogram chart line line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line
histogram chart 1 line line line line histogram chart line line histogram chart line line line line line line line line histogram chart line line line line line line line line line line line line line line histogram chart line line histogram chart line line line line
histogram chart 0 line line line line histogram chart line line histogram chart line line line line line line line line histogram chart line line histogram chart line line line line line line line line line line line histogram chart line line histogram chart line line line line
1.10 1.15 1.20 1.25 1.30 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.304 0.153

  Species Name Bond Length (Å)
Lowest value NO3- nitrate anion 1.149
Highest value HOONO2 peroxy nitric acid 1.655

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C3H7ONO Propyl nitrite 1.196 5 6
ClONO2 Chlorine nitrate 1.200 3 4
HOONO2 peroxy nitric acid 1.655 1 2
    1.203 1 5
C3H7ONO Propyl nitrite 1.415 4 5
H2NO3+ Nitric Acid, Protonated 1.348 1 4
NO3- nitrate anion 1.149 1 2
NO3 Nitrogen trioxide 1.149 1 2
NO3+ nitrogen trioxide cation 1.149 1 2
NO- nitric oxide anion 1.164 1 2
NO Nitric oxide 1.164 1 2
NO+ nitric oxide cation 1.164 1 2
ClONO2 Chlorine nitrate 1.633 2 3
    1.203 3 5
ONONO Nitrosyl nitrite 1.164 3 5
H2NO3+ Nitric Acid, Protonated 1.348 1 3
NO3- nitrate anion 1.353 1 3
NO3 Nitrogen trioxide 1.353 1 3
NO3+ nitrogen trioxide cation 1.353 1 3
HOONO2 peroxy nitric acid 1.204 1 4
NH3O Ammonia Oxide 1.370 1 2
ONONO Nitrosyl nitrite 1.581 1 3
H2NO3+ Nitric Acid, Protonated 1.185 1 2
NO3- nitrate anion 1.353 1 4
NO3 Nitrogen trioxide 1.353 1 4
NO3+ nitrogen trioxide cation 1.353 1 4
ONONO Nitrosyl nitrite 1.581 1 2
    1.164 2 4