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

HSEh1PBE/6-311G**

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
1.251 0.107

  Species Name Bond Length (Å)
Lowest value NO2+ Nitrogen dioxide cation 1.111
Highest value HOONO2 peroxy nitric acid 1.486

Calculated Bond lengths
Click on entry for all calculated results.

Species Name Bond Length (Å) Atom1 index Atom2 index
NO Nitric oxide 1.142 1 2
NOH NOH 1.312 1 2
NOH+ nitric oxide O-protonated 1.167 1 2
NH3O Ammonia Oxide 1.335 1 2
N2O- Nitrous oxide anion 1.295 2 3
N2O Nitrous oxide 1.175 2 3
NO2 Nitrogen dioxide 1.185 1 2
    1.185 1 3
NO2+ Nitrogen dioxide cation 1.111 1 2
    1.111 1 3
HCNO fulminic acid 1.190 1 2
NNOH+ Nitrous Oxide, O-protonated 1.250 2 3
HNNO+ Nitrous oxide, N-protonated 1.126 2 3
NH2NO Nitrosamide 1.206 1 2
CH2NOH formaldoxime 1.379 2 3
CH3NO nitrosomethane 1.195 2 3
CNOH3 1,2-oxaziridine 1.471 2 3
NO3- nitrate anion 1.249 1 2
    1.249 1 3
    1.249 1 4
NO3+ nitrogen trioxide cation 1.128 1 2
    1.300 1 3
    1.300 1 4
FNO2 Nitryl fluoride 1.172 1 3
    1.172 1 4
FONO Nitrosyl hypofluorite 1.161 3 4
    1.357 2 3
ClONO chlorine nitrite 1.165 3 4
    1.324 2 3
H2NO3+ Nitric Acid, Protonated 1.165 1 2
    1.298 1 3
    1.298 1 4
NH2NO2 nitramide 1.209 2 3
    1.209 2 4
CH3CHNOH Acetaldoxime 1.388 3 4
ONONO Nitrosyl nitrite 1.153 2 4
    1.153 3 5
    1.461 1 2
    1.461 1 3
ClONO2 Chlorine nitrate 1.180 3 4
    1.182 3 5
    1.478 2 3
BrONO2 Bromine nitrate 1.186 3 4
    1.184 3 5
    1.449 2 3
HOONO2 peroxy nitric acid 1.486 1 2
    1.183 1 4
    1.183 1 5
C2H5NO3 Nitric acid, ethyl ester 1.394 1 2
    1.191 1 3
    1.201 1 4
C3H7ONO Propyl nitrite 1.174 5 6
    1.375 4 5