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 45 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 40 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 35 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 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 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 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
histogram chart 15 line line line 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 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 histogram chart 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 histogram chart line line histogram chart 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
1.304 0.118

  Species Name Bond Length (Å)
Lowest value NO- nitric oxide anion 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
CH3CHNOH Acetaldoxime 1.485 3 4
CH3NO3 Methyl nitrate 1.262 1 2
CH3ONO Methyl nitrite 1.230 6 7
H2NO3+ Nitric Acid, Protonated 1.391 1 3
HNO2 Nitrous acid 1.518 2 3
HNO2+ nitrous acid cation 1.518 2 3
HNO2 Nitrous acid 1.420 2 3
HNO2+ nitrous acid cation 1.420 2 3
N2O Nitrous oxide 1.232 2 3
N2O+ Nitrous oxide cation 1.232 2 3
N2O- Nitrous oxide anion 1.232 2 3
N2O Nitrous oxide 1.300 2 3
N2O+ Nitrous oxide cation 1.300 2 3
N2O- Nitrous oxide anion 1.300 2 3
N2O5 Dinitrogen pentoxide 1.239 2 6
    1.240 3 5
N2O4 Dinitrogen tetroxide 1.239 1 4
NO3- nitrate anion 1.345 1 3
NO3 Nitrogen trioxide 1.345 1 3
NO3+ nitrogen trioxide cation 1.345 1 3
NO3- nitrate anion 1.284 1 3
NO3 Nitrogen trioxide 1.284 1 3
NO3+ nitrogen trioxide cation 1.284 1 3
NO3- nitrate anion 1.448 1 3
NO3 Nitrogen trioxide 1.448 1 3
NO3+ nitrogen trioxide cation 1.448 1 3
NO3- nitrate anion 1.290 1 3
NO3 Nitrogen trioxide 1.290 1 3
NO3+ nitrogen trioxide cation 1.290 1 3
HOONO2 peroxy nitric acid 1.241 1 4
C2H6N2O2 (E)-Azodioxymethane 1.326 2 4
NH3O Ammonia Oxide 1.453 1 2
ONONO Nitrosyl nitrite 1.572 1 3
FNO3 Fluorine nitrate 1.230 1 3
CH3NO2 Methane, nitro- 1.278 2 6
C6H5NO2 Nitrobenzene 1.284 7 8
C3H3NO Isoxazole 1.487 5 8
C2H5NO3 Nitric acid, ethyl ester 1.263 1 4
CH3CH(CH3)ONO Iso-propyl nitrite 1.215 12 13
C4H11NO Diethylhydroxylamine 1.496 1 2
C2H6N2O2 Dimethylnitroamine 1.285 2 11
HNO3 Nitric acid 1.244 1 4
H2NO3+ Nitric Acid, Protonated 1.215 1 2
BrNO Nitrosyl bromide 1.185 1 3
F3NO Nitrogen trifluoride oxide 1.201 1 2
HNO2 Nitrous acid 1.213 3 4
HNO2+ nitrous acid cation 1.213 3 4
HNO2 Nitrous acid 1.166 3 4
HNO2+ nitrous acid cation 1.166 3 4
N2O5 Dinitrogen pentoxide 1.573 1 2
    1.240 2 4
NO2- Nitrogen dioxide anion 1.338 1 2
NO2 Nitrogen dioxide 1.338 1 2
NO2+ Nitrogen dioxide cation 1.338 1 2
NO2- Nitrogen dioxide anion 1.250 1 2
NO2 Nitrogen dioxide 1.250 1 2
NO2+ Nitrogen dioxide cation 1.250 1 2
NO2- Nitrogen dioxide anion 1.154 1 2
NO2 Nitrogen dioxide 1.154 1 2
NO2+ Nitrogen dioxide cation 1.154 1 2
N2O4 Dinitrogen tetroxide 1.239 2 6
N2O3 Dinitrogen trioxide 1.184 1 3
    1.250 2 5
NO3- nitrate anion 1.345 1 4
NO3 Nitrogen trioxide 1.345 1 4
NO3+ nitrogen trioxide cation 1.345 1 4
NO3- nitrate anion 1.284 1 4
NO3 Nitrogen trioxide 1.284 1 4
NO3+ nitrogen trioxide cation 1.284 1 4
NO3- nitrate anion 1.448 1 4
NO3 Nitrogen trioxide 1.448 1 4
NO3+ nitrogen trioxide cation 1.448 1 4
NO3- nitrate anion 1.290 1 4
NO3 Nitrogen trioxide 1.290 1 4
NO3+ nitrogen trioxide cation 1.290 1 4
HNO- Nitrosyl hydride anion 1.396 2 3
HNO Nitrosyl hydride 1.396 2 3
HNO+ Nitrosyl hydride cation 1.396 2 3
HNO- Nitrosyl hydride anion 1.259 2 3
HNO Nitrosyl hydride 1.259 2 3
HNO+ Nitrosyl hydride cation 1.259 2 3
HNO- Nitrosyl hydride anion 1.160 2 3
HNO Nitrosyl hydride 1.160 2 3
HNO+ Nitrosyl hydride cation 1.160 2 3
C4H5NO 3-Methylisoxazole 1.487 6 7
CNO- fulminate 1.327 1 3
ONONO Nitrosyl nitrite 1.572 1 2
    1.202 2 4
FNO3 Fluorine nitrate 1.607 1 2
CH3NO2 Methane, nitro- 1.278 2 7
C6H5NO2 Nitrobenzene 1.284 7 9
C3H7ONO Propyl nitrite 1.216 5 6
    1.220 5 6
CH3ONO Methyl nitrite 1.487 2 6
C2H5NO3 Nitric acid, ethyl ester 1.492 1 2
CH3CH(CH3)ONO Iso-propyl nitrite 1.519 11 13
HCNO fulminic acid 1.250 1 2
CH3NO3 Methyl nitrate 1.249 1 3
C4H5NO Isoxazole, 5-methyl- 1.488 6 7
ClNO2 Nitryl chloride 1.233 2 3
HNO3 Nitric acid 1.265 1 3
N2O5 Dinitrogen pentoxide 1.239 3 7
N2O4 Dinitrogen tetroxide 1.239 1 3
    1.239 2 5
ClONO2 Chlorine nitrate 1.236 3 4
C2H6N2O2 (E)-Azodioxymethane 1.326 1 3
HOONO2 peroxy nitric acid 1.593 1 2
    1.243 1 5
BrONO Bromine nitrite 1.569 2 3
CH3NHCH2COOH Sarcosine 1.093 2 10
C3H7ONO Propyl nitrite 1.518 4 5
    1.449 4 5
CH3NO3 Methyl nitrate 1.497 1 4
C2H5NO3 Nitric acid, ethyl ester 1.250 1 3
ClNO Nitrosyl chloride 1.170 2 3
C2H6N2O2 Dimethylnitroamine 1.285 1 11
HNO3 Nitric acid 1.490 1 2
H2NO3+ Nitric Acid, Protonated 1.391 1 4
ClNO2 Nitryl chloride 1.233 2 4
N2O5 Dinitrogen pentoxide 1.573 1 3
NO- nitric oxide anion 1.345 1 2
NO Nitric oxide 1.345 1 2
NO+ nitric oxide cation 1.345 1 2
NO- nitric oxide anion 1.345 1 2
NO Nitric oxide 1.345 1 2
NO+ nitric oxide cation 1.345 1 2
NO- nitric oxide anion 1.195 1 2
NO Nitric oxide 1.195 1 2
NO+ nitric oxide cation 1.195 1 2
NO- nitric oxide anion 1.084 1 2
NO Nitric oxide 1.084 1 2
NO+ nitric oxide cation 1.084 1 2
NO2- Nitrogen dioxide anion 1.338 1 3
NO2 Nitrogen dioxide 1.338 1 3
NO2+ Nitrogen dioxide cation 1.338 1 3
NO2- Nitrogen dioxide anion 1.250 1 3
NO2 Nitrogen dioxide 1.250 1 3
NO2+ Nitrogen dioxide cation 1.250 1 3
NO2- Nitrogen dioxide anion 1.154 1 3
NO2 Nitrogen dioxide 1.154 1 3
NO2+ Nitrogen dioxide cation 1.154 1 3
N2O3 Dinitrogen trioxide 1.255 2 4
NO3- nitrate anion 1.236 1 2
NO3 Nitrogen trioxide 1.236 1 2
NO3+ nitrogen trioxide cation 1.236 1 2
NO3- nitrate anion 1.300 1 2
NO3 Nitrogen trioxide 1.300 1 2
NO3+ nitrogen trioxide cation 1.300 1 2
NO3- nitrate anion 1.160 1 2
NO3 Nitrogen trioxide 1.160 1 2
NO3+ nitrogen trioxide cation 1.160 1 2
NO3- nitrate anion 1.290 1 2
NO3 Nitrogen trioxide 1.290 1 2
NO3+ nitrogen trioxide cation 1.290 1 2
ClONO2 Chlorine nitrate 1.573 2 3
    1.243 3 5
BrONO Bromine nitrite 1.202 3 4
ONONO Nitrosyl nitrite 1.202 3 5
FNO Nitrosyl fluoride 1.185 2 3
FNO3 Fluorine nitrate 1.238 1 4
NH2OH hydroxylamine 1.516 1 2