National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.1.a.

Compare Calculated Bonds for N-O

CCD/6-31G

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


Values greater than 1.65 are in the 1.65 bin. Values less than 1.05 are in the 1.05 bin.

histogram chart 14 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
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histogram chart 2 line line line line line line line histogram chart line line histogram chart line 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
histogram chart 0 line line line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line
1.05 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
1.320 0.137

  Species Name Bond Length (Å)
Lowest value NO+ nitric oxide cation 1.094
Highest value CNOH3 1,2-oxaziridine 1.597

Calculated Bond lengths
Click on entry for all calculated results.

Species Name Bond Length (Å) Atom1 index Atom2 index
NO- nitric oxide anion 1.312 1 2
NO Nitric oxide 1.136 1 2
NO+ nitric oxide cation 1.094 1 2
HNO- Nitrosyl hydride anion 1.384 2 3
NH2OH hydroxylamine 1.502 1 2
NH3O Ammonia Oxide 1.502 1 2
N2O- Nitrous oxide anion 1.398 2 3
N2O Nitrous oxide 1.237 2 3
N2O+ Nitrous oxide cation 1.340 2 3
NO2- Nitrogen dioxide anion 1.304 1 2
    1.304 1 3
NO2+ Nitrogen dioxide cation 1.155 1 2
    1.155 1 3
CNO- fulminate 1.342 1 3
BrNO Nitrosyl bromide 1.178 1 3
HCNO fulminic acid 1.260 1 2
HNO2 Nitrous acid 1.205 3 4
    1.498 2 3
HNO2+ nitrous acid cation 1.122 3 4
    1.346 2 3
NH2NO Nitrosamide 1.255 1 2
CH2NOH formaldoxime 1.479 2 3
CH3NO nitrosomethane 1.249 2 3
CNOH3 1,2-oxaziridine 1.597 2 3
NO3- nitrate anion 1.298 1 2
    1.298 1 3
    1.298 1 4
NO3 Nitrogen trioxide 1.457 1 2
    1.238 1 3
    1.238 1 4
NO3+ nitrogen trioxide cation 1.175 1 2
    1.409 1 3
    1.409 1 4
ClONO chlorine nitrite 1.192 3 4
    1.528 2 3
BrONO Bromine nitrite 1.189 3 4
    1.589 2 3
H2NO3+ Nitric Acid, Protonated 1.217 1 2
    1.352 1 3
    1.352 1 4
CH3CHNOH Acetaldoxime 1.483 3 4
N2O3 Dinitrogen trioxide 1.183 1 3
    1.239 2 4
    1.236 2 5
ONONO Nitrosyl nitrite 1.196 2 4
    1.196 3 5
    1.560 1 2
    1.560 1 3
ClONO2 Chlorine nitrate 1.227 3 4
    1.229 3 5
    1.557 2 3
BrONO2 Bromine nitrate 1.233 3 4
    1.233 3 5
    1.520 2 3
HOONO2 peroxy nitric acid 1.567 1 2
    1.229 1 4
    1.229 1 5
C3H7ONO Propyl nitrite 1.215 5 6
    1.423 4 5