return to home page

III.G.1.a.

Compare Calculated Bonds for N-O

LSDA/cc-pVDZ

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


Values greater than 1.60 are in the 1.60 bin. Values less than 1.05 are in the 1.05 bin.

histogram chart 70 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 60 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 50 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 40 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 30 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 line line line line line line line line
histogram chart 20 line line line line line line line histogram chart line line histogram chart 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
histogram chart 10 line line line line line line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line histogram chart line line line line line line line line line line line line line
histogram chart 0 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 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
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.236 0.088

  Species Name Bond Length (Å)
Lowest value NO- nitric oxide anion 1.073
Highest value FNO3 Fluorine nitrate 1.502

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CH3NO2 Methane, nitro- 1.219 2 6
    1.219 2 7
C6H5NO2 Nitrobenzene 1.222 7 8
    1.222 7 9
CH3CHNOH Acetaldoxime 1.373 3 4
CH3NHCH2COOH Sarcosine 1.108 2 10
C3H3NO Isoxazole 1.369 5 8
HCNO fulminic acid 1.190 1 2
CH3CH(CH3)ONO Iso-propyl nitrite 1.421 11 13
    1.175 12 13
C3H7ONO Propyl nitrite 1.417 4 5
    1.177 5 6
    1.386 4 5
    1.184 5 6
CH3NO3 Methyl nitrate 1.207 1 2
    1.197 1 3
    1.420 1 4
CH3ONO Methyl nitrite 1.395 2 6
    1.187 6 7
C2H5NO3 Nitric acid, ethyl ester 1.415 1 2
    1.198 1 3
    1.208 1 4
ClNO Nitrosyl chloride 1.143 2 3
C4H11NO Diethylhydroxylamine 1.398 1 2
C2H6N2O2 Dimethylnitroamine 1.224 1 11
    1.224 2 11
H2NO3+ Nitric Acid, Protonated 1.176 1 2
    1.302 1 3
    1.302 1 4
C4H5NO Isoxazole, 5-methyl- 1.371 6 7
HNO3 Nitric acid 1.400 1 2
    1.211 1 3
    1.195 1 4
HNO2 Nitrous acid 1.417 2 3
    1.174 3 4
    1.277 2 3
    1.149 3 4
HNO2+ nitrous acid cation 1.417 2 3
    1.174 3 4
    1.277 2 3
    1.149 3 4
FNO Nitrosyl fluoride 1.146 2 3
FNO3 Fluorine nitrate 1.502 1 2
    1.184 1 3
    1.192 1 4
NH2OH hydroxylamine 1.420 1 2
N2O- Nitrous oxide anion 1.180 2 3
    1.170 2 3
N2O Nitrous oxide 1.180 2 3
    1.170 2 3
N2O+ Nitrous oxide cation 1.180 2 3
    1.170 2 3
NO- nitric oxide anion 1.269 1 2
    1.269 1 2
    1.156 1 2
    1.073 1 2
NO Nitric oxide 1.269 1 2
    1.269 1 2
    1.156 1 2
    1.073 1 2
NO+ nitric oxide cation 1.269 1 2
    1.269 1 2
    1.156 1 2
    1.073 1 2
NO2- Nitrogen dioxide anion 1.266 1 2
    1.266 1 3
    1.198 1 2
    1.198 1 3
    1.127 1 2
    1.127 1 3
NO2 Nitrogen dioxide 1.266 1 2
    1.266 1 3
    1.198 1 2
    1.198 1 3
    1.127 1 2
    1.127 1 3
NO2+ Nitrogen dioxide cation 1.266 1 2
    1.266 1 3
    1.198 1 2
    1.198 1 3
    1.127 1 2
    1.127 1 3
N2O4 Dinitrogen tetroxide 1.190 1 3
    1.190 1 4
    1.190 2 5
    1.190 2 6
N2O3 Dinitrogen trioxide 1.147 1 3
    1.200 2 4
    1.199 2 5
NO3- nitrate anion 1.256 1 2
    1.256 1 3
    1.256 1 4
    1.233 1 2
    1.234 1 3
    1.234 1 4
    1.225 1 2
    1.225 1 3
    1.225 1 4
    1.140 1 2
    1.316 1 3
    1.316 1 4
    1.225 1 2
    1.225 1 3
    1.225 1 4
NO3 Nitrogen trioxide 1.256 1 2
    1.256 1 3
    1.256 1 4
    1.233 1 2
    1.234 1 3
    1.234 1 4
    1.225 1 2
    1.225 1 3
    1.225 1 4
    1.140 1 2
    1.316 1 3
    1.316 1 4
    1.225 1 2
    1.225 1 3
    1.225 1 4
NO3+ nitrogen trioxide cation 1.256 1 2
    1.256 1 3
    1.256 1 4
    1.233 1 2
    1.234 1 3
    1.234 1 4
    1.225 1 2
    1.225 1 3
    1.225 1 4
    1.140 1 2
    1.316 1 3
    1.316 1 4
    1.225 1 2
    1.225 1 3
    1.225 1 4
BrNO Nitrosyl bromide 1.144 1 3
ClNO2 Nitryl chloride 1.186 2 3
    1.186 2 4
F3NO Nitrogen trifluoride oxide 1.160 1 2
HNO- Nitrosyl hydride anion 1.199 2 3
    1.130 2 3
HNO Nitrosyl hydride 1.199 2 3
    1.130 2 3
HNO+ Nitrosyl hydride cation 1.199 2 3
    1.130 2 3
ClONO2 Chlorine nitrate 1.501 2 3
    1.189 3 4
    1.192 3 5
HOONO2 peroxy nitric acid 1.437 1 2
    1.191 1 4
    1.217 1 5
C4H5NO 3-Methylisoxazole 1.369 6 7
C2H6N2O2 (E)-Azodioxymethane 1.251 1 3
    1.251 2 4
NH3O Ammonia Oxide 1.288 1 2
CNO- fulminate 1.244 1 3
BrONO Bromine nitrite 1.464 2 3
    1.167 3 4
ONONO Nitrosyl nitrite 1.484 1 2
    1.484 1 3
    1.164 2 4
    1.164 3 5