National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.1.a.

Compare Calculated Bonds for N-O

B2PLYP/6-31G*

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


Values greater than 2.80 are in the 2.80 bin. Values less than 1.00 are in the 1.00 bin.

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1.00 1.20 1.40 1.60 1.80 2.00 2.20 2.40 2.60 2.80
bond lengths (Å)

Summary: (Å)

Average bond length Standard deviation
1.271 0.155

  Species Name Bond Length (Å)
Lowest value NO+ nitric oxide cation 1.084
Highest value C3H7ONO Propyl nitrite 2.439

Calculated Bond lengths
Click on entry for all calculated results.

Species Name Bond Length (Å) Atom1 index Atom2 index
NO- nitric oxide anion 1.284 1 2
NO Nitric oxide 1.159 1 2
NO+ nitric oxide cation 1.084 1 2
HNO- Nitrosyl hydride anion 1.339 2 3
HNO Nitrosyl hydride 1.209 2 3
HNO+ Nitrosyl hydride cation 1.142 2 3
NOH NOH 1.332 1 2
NOH+ nitric oxide O-protonated 1.189 1 2
NH2OH hydroxylamine 1.432 1 2
N2O- Nitrous oxide anion 1.316 2 3
N2O Nitrous oxide 1.194 2 3
N2O+ Nitrous oxide cation 1.204 2 3
NO2- Nitrogen dioxide anion 1.278 1 2
    1.278 1 3
NO2 Nitrogen dioxide 1.212 1 2
    1.212 1 3
NO2+ Nitrogen dioxide cation 1.141 1 2
    1.141 1 3
FNO Nitrosyl fluoride 1.158 2 3
ClNO Nitrosyl chloride 1.146 2 3
HCNO fulminic acid 1.212 1 2
    1.209 1 2
HNO2 Nitrous acid 1.185 3 4
    1.431 2 3
HNO2+ nitrous acid cation 1.154 3 4
    1.305 2 3
NNOH+ Nitrous Oxide, O-protonated 1.273 2 3
HNNO+ Nitrous oxide, N-protonated 1.153 2 3
NH2NO Nitrosamide 1.228 1 2
CH2NOH formaldoxime 1.405 2 3
CH3NO nitrosomethane 1.220 2 3
CNOH3 1,2-oxaziridine 1.507 2 3
NO3- nitrate anion 1.268 1 2
    1.268 1 3
    1.268 1 4
NO3 Nitrogen trioxide 1.304 1 2
    1.221 1 3
    1.221 1 4
FNO2 Nitryl fluoride 1.194 1 3
    1.194 1 4
FONO Nitrosyl hypofluorite 1.173 3 4
    1.460 2 3
ClNO2 Nitryl chloride 1.200 2 3
    1.200 2 4
ClONO chlorine nitrite 1.180 3 4
    1.417 2 3
HNO3 Nitric acid 1.412 1 2
    1.221 1 3
    1.207 1 4
NH2NO2 nitramide 1.229 2 3
    1.229 2 4
CH3NO2 Methane, nitro- 1.226 2 6
    1.226 2 7
CH3ONO Methyl nitrite 1.196 6 7
    1.366 2 6
CH3CHNOH Acetaldoxime 1.397 3 4
N2O3 Dinitrogen trioxide 1.157 1 3
    1.217 2 4
    1.215 2 5
FNO3 Fluorine nitrate 1.521 1 2
    1.196 1 3
    1.203 1 4
F3NO Nitrogen trifluoride oxide 1.171 1 2
BrONO2 Bromine nitrate 1.207 3 4
    1.204 3 5
    1.491 2 3
HOONO2 peroxy nitric acid 1.205 1 4
    1.206 1 5
    1.430 1 2
C3H3NO Isoxazole 1.401 5 8
CH3NO3 Methyl nitrate 1.221 1 2
    1.212 1 3
    1.418 1 4
N2O4 Dinitrogen tetroxide 1.205 1 3
    1.205 1 4
    1.205 2 5
    1.205 2 6
C2H5NO3 Nitric acid, ethyl ester 1.415 1 2
    1.213 1 3
    1.221 1 4
C4H5NO Isoxazole, 5-methyl- 1.336 6 7
C4H5NO 3-Methylisoxazole 1.336 6 7
C2H6N2O2 Dimethylnitroamine 1.335 1 11
    1.339 2 11
C2H6N2O2 (E)-Azodioxymethane 1.271 1 3
    1.271 2 4
CH3NHCH2COOH Sarcosine 1.092 2 10
CH3CH(CH3)ONO Iso-propyl nitrite 1.328 11 13
    1.189 12 13
C3H7ONO Propyl nitrite 1.095 5 6
    2.439 4 5
C4H11NO Diethylhydroxylamine 1.405 1 2
N2O5 Dinitrogen pentoxide 1.206 2 4
    1.213 2 6
    1.196 3 5
    1.196 3 7
    1.454 1 2
    1.582 1 3
C6H5NO2 Nitrobenzene 1.230 7 8
    1.230 7 9