| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| C2H5NO3 |
Nitric acid, ethyl ester |
rCO |
1.430 |
2.363 |
0.933 |
| H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.108 |
-0.875 |
| C4H6O2 |
2,3-Butanedione |
rCH |
1.114 |
1.554 |
0.440 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
1.538 |
0.425 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
1.535 |
0.422 |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.053 |
-0.407 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.000 |
0.299 |
| C4H8O2 |
1,3-Dioxane |
rCH |
1.095 |
1.393 |
0.298 |
| N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.588 |
-0.276 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.344 |
-0.246 |
| Na2+ |
sodium dimer cation |
rNaNa |
3.540 |
3.760 |
0.220 |
| N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.589 |
-0.193 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.070 |
-0.176 |
| FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.394 |
-0.118 |
| Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.790 |
0.117 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
3.005 |
0.116 |
| FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.395 |
-0.112 |
| NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.345 |
0.108 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.117 |
-0.089 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.117 |
-0.089 |
| HNO2 |
Nitrous acid |
rNO |
1.442 |
1.355 |
-0.087 |
| AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.704 |
0.086 |
| ClF+ |
clorine monofluoride cation |
rFCl |
1.448 |
1.534 |
0.085 |
| ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
1.890 |
-0.085 |
| S2Cl2 |
Disulfur dichloride |
rSS |
1.931 |
2.015 |
0.084 |
| BN |
boron nitride |
rBN |
1.325 |
1.243 |
-0.082 |
| PS |
phosphorus sulfide |
rPS |
1.900 |
1.980 |
0.080 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.512 |
-0.078 |
| F3NO |
Nitrogen trifluoride oxide |
rNF |
1.431 |
1.355 |
-0.076 |
| ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.765 |
-0.075 |
| H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.401 |
-0.074 |
| NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.569 |
0.072 |
| CH3CH(CH3)ONO |
Iso-propyl nitrite |
rON |
1.414 |
1.343 |
-0.071 |
| CP |
Carbon monophosphide |
rCP |
1.562 |
1.633 |
0.071 |
| F2 |
Fluorine diatomic |
rFF |
1.412 |
1.342 |
-0.070 |
| BO2 |
Boron dioxide |
rBO |
1.265 |
1.197 |
-0.069 |
| C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.340 |
-0.067 |
| CH2O2 |
Dioxirane |
rOO |
1.516 |
1.451 |
-0.065 |
| HOF |
Hypofluorous acid |
rFO |
1.442 |
1.378 |
-0.064 |
| O3 |
Ozone |
rOO |
1.278 |
1.215 |
-0.063 |
| CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.335 |
-0.063 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.764 |
0.063 |
| C2Cl2 |
dichloroacetylene |
rCC |
1.246 |
1.183 |
-0.063 |
| F2O |
Difluorine monoxide |
rFO |
1.412 |
1.350 |
-0.062 |
| CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.338 |
-0.062 |
| HNO3 |
Nitric acid |
rNO |
1.406 |
1.344 |
-0.062 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.672 |
0.062 |
| CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.341 |
-0.061 |
| FNO3 |
Fluorine nitrate |
rFO |
1.409 |
1.351 |
-0.058 |
| HNO |
Nitrosyl hydride |
rNH |
1.090 |
1.033 |
-0.058 |
| ClS2 |
Sulfur chloride |
rSS |
1.906 |
1.963 |
0.057 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.298 |
0.056 |
| PCl5 |
Phosphorus pentachloride |
rPCl |
2.214 |
2.159 |
-0.055 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.645 |
0.055 |
| SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
2.021 |
-0.055 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.841 |
0.055 |
| CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.366 |
-0.055 |
| Si2H6 |
disilane |
rSiSi |
2.320 |
2.373 |
0.053 |
| B3N3H6 |
borazine |
rHN |
1.050 |
0.997 |
-0.053 |
| C3H8O2 |
1,3-Propanediol |
rCH |
1.140 |
1.087 |
-0.053 |
| C3H5Cl3 |
Propane, 1,2,3-trichloro- |
rCH |
1.131 |
1.079 |
-0.052 |
| C6H6 |
Fulvene |
rCH |
1.130 |
1.078 |
-0.052 |
| CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.528 |
-0.052 |
| C3H8O2 |
Propylene glycol |
rOH |
1.000 |
0.949 |
-0.051 |
| PCl |
phosphorus chloride |
rPCl |
2.018 |
2.068 |
0.050 |
65 molecules.
