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III.G.1.a.

Compare Calculated Bonds for N-O

PBEPBEultrafine/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 1.10 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 1.60 1.65
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.266 0.102

  Species Name Bond Length (Å)
Lowest value CH3NHCH2COOH Sarcosine 1.102
Highest value HOONO2 peroxy nitric acid 1.580

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C6H5NO2 Nitrobenzene 1.241 7 8
    1.241 7 9
    1.232 7 8
    1.232 7 9
C2H5NO3 Nitric acid, ethyl ester 1.452 1 2
    1.223 1 3
    1.215 1 4
    1.386 1 2
    1.215 1 3
    1.224 1 4
C4H5NO Isoxazole, 5-methyl- 1.410 6 7
HNO2 Nitrous acid 1.465 2 3
HNO2+ nitrous acid cation 1.465 2 3
HNO2 Nitrous acid 1.186 3 4
HNO2+ nitrous acid cation 1.186 3 4
HNO2 Nitrous acid 1.466 2 3
HNO2+ nitrous acid cation 1.466 2 3
HNO2 Nitrous acid 1.186 3 4
HNO2+ nitrous acid cation 1.186 3 4
NH2OH hydroxylamine 1.458 1 2
    1.458 1 2
N2O- Nitrous oxide anion 1.198 2 3
N2O Nitrous oxide 1.198 2 3
N2O+ Nitrous oxide cation 1.198 2 3
HOONO2 peroxy nitric acid 1.580 1 2
    1.207 1 4
    1.207 1 5
CH3NO2 Methane, nitro- 1.237 2 6
    1.237 2 7
    1.237 2 6
    1.237 2 7
HNO3 Nitric acid 1.441 1 2
    1.226 1 3
    1.211 1 4
    1.441 1 2
    1.225 1 3
    1.211 1 4
NO- nitric oxide anion 1.171 1 2
NO Nitric oxide 1.171 1 2
NO+ nitric oxide cation 1.171 1 2
N2O4 Dinitrogen tetroxide 1.207 1 3
    1.207 1 4
    1.207 2 5
    1.207 2 6
NO3- nitrate anion 1.252 1 2
NO3 Nitrogen trioxide 1.252 1 2
NO3+ nitrogen trioxide cation 1.252 1 2
NO3- nitrate anion 1.252 1 3
NO3 Nitrogen trioxide 1.252 1 3
NO3+ nitrogen trioxide cation 1.252 1 3
NO3- nitrate anion 1.252 1 4
NO3 Nitrogen trioxide 1.252 1 4
NO3+ nitrogen trioxide cation 1.252 1 4
NO3- nitrate anion 1.252 1 2
NO3 Nitrogen trioxide 1.252 1 2
NO3+ nitrogen trioxide cation 1.252 1 2
NO3- nitrate anion 1.252 1 3
NO3 Nitrogen trioxide 1.252 1 3
NO3+ nitrogen trioxide cation 1.252 1 3
NO3- nitrate anion 1.252 1 4
NO3 Nitrogen trioxide 1.252 1 4
NO3+ nitrogen trioxide cation 1.252 1 4
NO3- nitrate anion 1.155 1 2
NO3 Nitrogen trioxide 1.155 1 2
NO3+ nitrogen trioxide cation 1.155 1 2
NO3- nitrate anion 1.339 1 3
NO3 Nitrogen trioxide 1.339 1 3
NO3+ nitrogen trioxide cation 1.339 1 3
NO3- nitrate anion 1.339 1 4
NO3 Nitrogen trioxide 1.339 1 4
NO3+ nitrogen trioxide cation 1.339 1 4
HNO- Nitrosyl hydride anion 1.216 2 3
HNO Nitrosyl hydride 1.216 2 3
HNO+ Nitrosyl hydride cation 1.216 2 3
HNO- Nitrosyl hydride anion 1.216 2 3
HNO Nitrosyl hydride 1.216 2 3
HNO+ Nitrosyl hydride cation 1.216 2 3
C2H6N2O2 (E)-Azodioxymethane 1.271 1 3
    1.271 2 4
CH3NHCH2COOH Sarcosine 1.102 2 10
C3H3NO Isoxazole 1.407 5 8
    1.390 5 8
CH3NO3 Methyl nitrate 1.222 1 2
    1.214 1 3
    1.458 1 4
    1.222 1 2
    1.214 1 3
    1.458 1 4
ClNO Nitrosyl chloride 1.155 2 3
    1.155 2 3
C4H11NO Diethylhydroxylamine 1.437 1 2
FNO Nitrosyl fluoride 1.160 2 3
    1.160 2 3
FNO3 Fluorine nitrate 1.547 1 2
    1.200 1 3
    1.208 1 4
F3NO Nitrogen trifluoride oxide 1.174 1 2
    1.174 1 2
C4H5NO 3-Methylisoxazole 1.408 6 7
ONONO Nitrosyl nitrite 1.527 1 2
    1.527 1 3
    1.177 2 4
    1.177 3 5
CH3CHNOH Acetaldoxime 1.415 3 4
    1.415 3 4
CH3CH(CH3)ONO Iso-propyl nitrite 1.465 11 13
    1.189 12 13
CH3ONO Methyl nitrite 1.440 2 6
    1.198 6 7
    1.440 2 6
    1.198 6 7
C2H6N2O2 Dimethylnitroamine 1.240 1 11
    1.240 2 11
NO2- Nitrogen dioxide anion 1.216 1 2
NO2 Nitrogen dioxide 1.216 1 2
NO2+ Nitrogen dioxide cation 1.216 1 2
NO2- Nitrogen dioxide anion 1.216 1 3
NO2 Nitrogen dioxide 1.216 1 3
NO2+ Nitrogen dioxide cation 1.216 1 3
NO2- Nitrogen dioxide anion 1.216 1 2
NO2 Nitrogen dioxide 1.216 1 2
NO2+ Nitrogen dioxide cation 1.216 1 2
NO2- Nitrogen dioxide anion 1.216 1 3
NO2 Nitrogen dioxide 1.216 1 3
NO2+ Nitrogen dioxide cation 1.216 1 3
N2O3 Dinitrogen trioxide 1.159 1 3
    1.219 2 4
    1.217 2 5
    1.159 1 3
    1.220 2 4
    1.217 2 5
ClNO2 Nitryl chloride 1.202 2 3
    1.202 2 4
    1.202 2 3
    1.202 2 4
NH3O Ammonia Oxide 1.321 1 2