National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.G.1.a.

Compare Calculated Bonds for N-O

B3LYP/3-21G

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


Values greater than 1.65 are in the 1.65 bin. Values less than 1.05 are in the 1.05 bin.

histogram chart 35 line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 30 line line line line line line line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 25 line line line line line line line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 20 line line line line line line line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 15 line line line line line line line line line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 10 line line line line line line line line line line histogram chart line line histogram chart line line line line line line line line line line line line line line histogram chart line line line line line line line line line line
histogram chart 5 line line line line line line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line line line line histogram chart line line histogram chart line line line line line line line
histogram chart 0 line line line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line
1.05 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
1.325 0.133

  Species Name Bond Length (Å)
Lowest value NO+ nitric oxide cation 1.084
Highest value FNO3 Fluorine nitrate 1.607

Calculated Bond lengths
Click on entry for all calculated results.

Species Name Bond Length (Å) Atom1 index Atom2 index
NO- nitric oxide anion 1.345 1 2
NO Nitric oxide 1.195 1 2
NO+ nitric oxide cation 1.084 1 2
HNO- Nitrosyl hydride anion 1.396 2 3
HNO Nitrosyl hydride 1.259 2 3
HNO+ Nitrosyl hydride cation 1.160 2 3
NH2OH hydroxylamine 1.516 1 2
NH3O Ammonia Oxide 1.453 1 2
N2O- Nitrous oxide anion 1.398 2 3
N2O Nitrous oxide 1.232 2 3
N2O+ Nitrous oxide cation 1.300 2 3
NO2- Nitrogen dioxide anion 1.338 1 2
    1.338 1 3
NO2 Nitrogen dioxide 1.250 1 2
    1.250 1 3
NO2+ Nitrogen dioxide cation 1.154 1 2
    1.154 1 3
CNO- fulminate 1.327 1 3
FNO Nitrosyl fluoride 1.185 2 3
ClNO Nitrosyl chloride 1.170 2 3
BrNO Nitrosyl bromide 1.185 1 3
HCNO fulminic acid 1.250 1 2
HNO2 Nitrous acid 1.213 3 4
    1.518 2 3
HNO2+ nitrous acid cation 1.166 3 4
    1.420 2 3
NH2NO Nitrosamide 1.272 1 2
CH2NOH formaldoxime 1.480 2 3
CH3NO nitrosomethane 1.261 2 3
CNOH3 1,2-oxaziridine 1.583 2 3
NO3- nitrate anion 1.323 1 2
    1.323 1 3
    1.323 1 4
NO3 Nitrogen trioxide 1.236 1 2
    1.345 1 3
    1.345 1 4
NO3+ nitrogen trioxide cation 1.160 1 2
    1.448 1 3
    1.448 1 4
ClNO2 Nitryl chloride 1.233 2 3
    1.233 2 4
ClONO chlorine nitrite 1.206 3 4
    1.485 2 3
BrONO Bromine nitrite 1.202 3 4
    1.569 2 3
HNO3 Nitric acid 1.490 1 2
    1.265 1 3
    1.244 1 4
H2NO3+ Nitric Acid, Protonated 1.215 1 2
    1.391 1 3
    1.391 1 4
CH3NO2 Methane, nitro- 1.278 2 6
    1.278 2 7
CH3ONO Methyl nitrite 1.230 6 7
    1.487 2 6
CH3CHNOH Acetaldoxime 1.485 3 4
ONONO Nitrosyl nitrite 1.202 2 4
    1.202 3 5
    1.572 1 2
    1.572 1 3
FNO3 Fluorine nitrate 1.607 1 2
    1.230 1 3
    1.238 1 4
F3NO Nitrogen trifluoride oxide 1.201 1 2
ClONO2 Chlorine nitrate 1.236 3 4
    1.243 3 5
    1.573 2 3
BrONO2 Bromine nitrate 1.246 3 4
    1.243 3 5
    1.551 2 3
HOONO2 peroxy nitric acid 1.593 1 2
    1.241 1 4
    1.243 1 5
C3H3NO Isoxazole 1.487 5 8
CH3NO3 Methyl nitrate 1.262 1 2
    1.249 1 3
    1.497 1 4
N2O4 Dinitrogen tetroxide 1.239 1 3
    1.239 1 4
    1.239 2 5
    1.239 2 6
C4H5NO Isoxazole, 5-methyl- 1.488 6 7
C4H5NO 3-Methylisoxazole 1.487 6 7
C2H6N2O2 Dimethylnitroamine 1.285 1 11
    1.285 2 11
C2H6N2O2 (E)-Azodioxymethane 1.326 1 3
    1.326 2 4
CH3NHCH2COOH Sarcosine 1.093 2 10
CH3CH(CH3)ONO Iso-propyl nitrite 1.519 11 13
    1.215 12 13
C3H7ONO Propyl nitrite 1.220 5 6
    1.449 4 5
C4H11NO Diethylhydroxylamine 1.496 1 2
N2O5 Dinitrogen pentoxide 1.240 2 4
    1.239 2 6
    1.240 3 5
    1.239 3 7
    1.573 1 2
    1.573 1 3
C6H5NO2 Nitrobenzene 1.284 7 8
    1.284 7 9