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

B3LYPultrafine/6-31+G**

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


Values greater than 1.55 are in the 1.55 bin. Values less than 1.10 are in the 1.10 bin.

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1.10 1.15 1.20 1.25 1.30 1.35 1.40 1.45 1.50 1.55
bond lengths (Å)

Summary: (Å)

Average bond length Standard deviation
1.258 0.101

  Species Name Bond Length (Å)
Lowest value FNO Nitrosyl fluoride 1.141
Highest value CNOH3 1,2-oxaziridine 1.500

Calculated Bond lengths
Click on entry for all calculated results.

Species Name Bond Length (Å) Atom1 index Atom2 index
NO Nitric oxide 1.158 1 2
NH2OH hydroxylamine 1.447 1 2
N2O- Nitrous oxide anion 1.311 2 3
N2O Nitrous oxide 1.195 2 3
NO2 Nitrogen dioxide 1.202 1 2
    1.202 1 3
FNO Nitrosyl fluoride 1.141 2 3
ClNO Nitrosyl chloride 1.143 2 3
HCNO fulminic acid 1.212 1 2
HNO2 Nitrous acid 1.177 3 4
    1.426 2 3
NH2NO Nitrosamide 1.222 1 2
CH2NOH formaldoxime 1.404 2 3
CH3NO nitrosomethane 1.210 2 3
CNOH3 1,2-oxaziridine 1.500 2 3
NO3- nitrate anion 1.265 1 2
    1.265 1 3
    1.265 1 4
ClNO2 Nitryl chloride 1.197 2 3
    1.197 2 4
ClONO chlorine nitrite 1.177 3 4
    1.372 2 3
HNO3 Nitric acid 1.411 1 2
    1.218 1 3
    1.203 1 4
CH3ONO Methyl nitrite 1.191 6 7
    1.396 2 6
N2O3 Dinitrogen trioxide 1.145 1 3
    1.209 2 4
    1.209 2 5
BrONO2 Bromine nitrate 1.203 3 4
    1.200 3 5
    1.474 2 3
C3H3NO Isoxazole 1.400 5 8
CH3NO3 Methyl nitrate 1.216 1 2
    1.207 1 3
    1.415 1 4
N2O4 Dinitrogen tetroxide 1.196 1 3
    1.196 1 4
    1.196 2 5
    1.196 2 6