return to home page

III.G.1.a.

Compare Calculated Bonds for N-O

PBEPBE/aug-cc-pVDZ

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


Values greater than 1.65 are in the 1.65 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
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
histogram chart 7 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
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
histogram chart 5 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
histogram chart 4 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
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
histogram chart 2 line line line line histogram chart line line histogram chart line line histogram chart line 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
histogram chart 1 line line line line histogram chart line line histogram chart line line histogram chart line 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
histogram chart 0 line histogram chart line line histogram chart line line histogram chart line line histogram chart line 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
1.10 1.15 1.20 1.25 1.30 1.35 1.40 1.45 1.50 1.55 1.60 1.65
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.289 0.129

  Species Name Bond Length (Å)
Lowest value CH3NHCH2COOH Sarcosine 1.104
Highest value HOONO2 peroxy nitric acid 1.583

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CH3NHCH2COOH Sarcosine 1.104 2 10
C3H7ONO Propyl nitrite 1.402 4 5
    1.196 5 6
H2NO3+ Nitric Acid, Protonated 1.186 1 2
    1.329 1 3
    1.329 1 4
NO- nitric oxide anion 1.255 1 2
NO Nitric oxide 1.255 1 2
NO+ nitric oxide cation 1.255 1 2
NO3- nitrate anion 1.151 1 2
NO3 Nitrogen trioxide 1.151 1 2
NO3+ nitrogen trioxide cation 1.151 1 2
NO3- nitrate anion 1.337 1 3
NO3 Nitrogen trioxide 1.337 1 3
NO3+ nitrogen trioxide cation 1.337 1 3
NO3- nitrate anion 1.337 1 4
NO3 Nitrogen trioxide 1.337 1 4
NO3+ nitrogen trioxide cation 1.337 1 4
BrNO Nitrosyl bromide 1.153 1 3
HOONO2 peroxy nitric acid 1.583 1 2
    1.204 1 4
    1.203 1 5
NH3O Ammonia Oxide 1.349 1 2
BrONO Bromine nitrite 1.526 2 3
    1.172 3 4
ONONO Nitrosyl nitrite 1.529 1 2
    1.529 1 3
    1.171 2 4
    1.171 3 5