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

mPW1PW91/aug-cc-pVDZ

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


Values greater than 1.55 are in the 1.55 bin. Values less than 1.05 are in the 1.05 bin.

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1.05 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
1.261 0.105

  Species Name Bond Length (Å)
Lowest value CH3NHCH2COOH Sarcosine 1.096
Highest value CNOH3 1,2-oxaziridine 1.476

Calculated Bond lengths
Click on entry for all calculated results.

Species Name Bond Length (Å) Atom1 index Atom2 index
NO Nitric oxide 1.148 1 2
HNO Nitrosyl hydride 1.197 2 3
NH2OH hydroxylamine 1.426 1 2
NH3O Ammonia Oxide 1.347 1 2
N2O- Nitrous oxide anion 1.291 2 3
N2O Nitrous oxide 1.182 2 3
FNO Nitrosyl fluoride 1.133 2 3
ClNO Nitrosyl chloride 1.133 2 3
BrNO Nitrosyl bromide 1.134 1 3
HCNO fulminic acid 1.198 1 2
HNO2 Nitrous acid 1.170 3 4
    1.400 2 3
NH2NO Nitrosamide 1.212 1 2
CH2NOH formaldoxime 1.383 2 3
CH3NO nitrosomethane 1.200 2 3
CNOH3 1,2-oxaziridine 1.476 2 3
NO3- nitrate anion 1.252 1 2
    1.252 1 3
    1.252 1 4
NO3+ nitrogen trioxide cation 1.134 1 2
    1.307 1 3
    1.307 1 4
ClNO2 Nitryl chloride 1.185 2 3
    1.185 2 4
ClONO chlorine nitrite 1.169 3 4
    1.354 2 3
BrONO Bromine nitrite 1.160 3 4
    1.447 2 3
HNO3 Nitric acid 1.387 1 2
    1.207 1 3
    1.193 1 4
H2NO3+ Nitric Acid, Protonated 1.170 1 2
    1.302 1 3
    1.302 1 4
CH3NO2 Methane, nitro- 1.216 2 6
    1.216 2 7
CH3ONO Methyl nitrite 1.183 6 7
    1.374 2 6
CH3CHNOH Acetaldoxime 1.391 3 4
ONONO Nitrosyl nitrite 1.160 2 4
    1.160 3 5
    1.455 1 2
    1.455 1 3
FNO3 Fluorine nitrate 1.474 1 2
    1.181 1 3
    1.188 1 4
F3NO Nitrogen trifluoride oxide 1.158 1 2
BrONO2 Bromine nitrate 1.193 3 4
    1.190 3 5
    1.440 2 3
HOONO2 peroxy nitric acid 1.474 1 2
    1.190 1 4
    1.188 1 5
C3H3NO Isoxazole 1.378 5 8
CH3NO3 Methyl nitrate 1.205 1 2
    1.197 1 3
    1.390 1 4
N2O4 Dinitrogen tetroxide 1.185 1 3
    1.185 1 4
    1.185 2 5
    1.185 2 6
C4H5NO Isoxazole, 5-methyl- 1.381 6 7
C4H5NO 3-Methylisoxazole 1.381 6 7
C2H6N2O2 Dimethylnitroamine 1.222 1 11
    1.222 2 11
C2H6N2O2 (E)-Azodioxymethane 1.260 1 3
    1.260 2 4
CH3NHCH2COOH Sarcosine 1.096 2 10
CH3CH(CH3)ONO Iso-propyl nitrite 1.384 11 13
    1.176 12 13
C3H7ONO Propyl nitrite 1.179 5 6
    1.373 4 5
C4H11NO Diethylhydroxylamine 1.412 1 2
C6H5NO2 Nitrobenzene 1.219 7 8
    1.219 7 9