| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| C2H5NO3 |
Nitric acid, ethyl ester |
rCO |
1.430 |
2.366 |
0.936 |
| C4H6O2 |
2,3-Butanedione |
rCH |
1.114 |
1.557 |
0.443 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
1.542 |
0.429 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
1.540 |
0.427 |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.111 |
-0.349 |
| Na2+ |
sodium dimer cation |
rNaNa |
3.540 |
3.843 |
0.303 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.001 |
0.300 |
| C4H8O2 |
1,3-Dioxane |
rCH |
1.095 |
1.394 |
0.299 |
| Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.967 |
0.294 |
| N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.581 |
-0.283 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.393 |
-0.197 |
| N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.586 |
-0.196 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
3.053 |
0.164 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.083 |
-0.163 |
| FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.389 |
-0.123 |
| LiF |
lithium fluoride |
rLiF |
1.564 |
1.676 |
0.113 |
| ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
1.863 |
-0.112 |
| FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.395 |
-0.112 |
| NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.347 |
0.109 |
| LiO |
lithium oxide |
rLiO |
1.688 |
1.793 |
0.104 |
| NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.452 |
0.091 |
| HNO2 |
Nitrous acid |
rNO |
1.442 |
1.355 |
-0.087 |
| PS |
phosphorus sulfide |
rPS |
1.900 |
1.986 |
0.086 |
| ClF+ |
clorine monofluoride cation |
rFCl |
1.448 |
1.534 |
0.086 |
| LiCl |
lithium chloride |
rLiCl |
2.021 |
2.106 |
0.085 |
| S2Cl2 |
Disulfur dichloride |
rSS |
1.931 |
2.016 |
0.085 |
| AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.703 |
0.085 |
| CP |
Carbon monophosphide |
rCP |
1.562 |
1.644 |
0.082 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.324 |
0.082 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.671 |
0.081 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.126 |
-0.079 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.126 |
-0.079 |
| ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.762 |
-0.078 |
| NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.573 |
0.076 |
| F3NO |
Nitrogen trifluoride oxide |
rNF |
1.431 |
1.356 |
-0.075 |
| H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.401 |
-0.074 |
| CH3CH(CH3)ONO |
Iso-propyl nitrite |
rON |
1.414 |
1.341 |
-0.073 |
| BN |
boron nitride |
rBN |
1.325 |
1.254 |
-0.071 |
| F2 |
Fluorine diatomic |
rFF |
1.412 |
1.343 |
-0.069 |
| C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.340 |
-0.067 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.767 |
0.066 |
| CH2O2 |
Dioxirane |
rOO |
1.516 |
1.450 |
-0.066 |
| HOF |
Hypofluorous acid |
rFO |
1.442 |
1.378 |
-0.064 |
| LiOH |
lithium hydroxide |
rLiO |
1.582 |
1.645 |
0.063 |
| BO2 |
Boron dioxide |
rBO |
1.265 |
1.202 |
-0.063 |
| CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.335 |
-0.063 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.673 |
0.063 |
| CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.337 |
-0.063 |
| F2O |
Difluorine monoxide |
rFO |
1.412 |
1.350 |
-0.062 |
| HNO3 |
Nitric acid |
rNO |
1.406 |
1.345 |
-0.061 |
| CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.341 |
-0.061 |
| ClS2 |
Sulfur chloride |
rSS |
1.906 |
1.965 |
0.059 |
| O3 |
Ozone |
rOO |
1.278 |
1.219 |
-0.059 |
| FNO3 |
Fluorine nitrate |
rFO |
1.409 |
1.351 |
-0.058 |
| HNO |
Nitrosyl hydride |
rNH |
1.090 |
1.034 |
-0.056 |
| BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.701 |
0.055 |
| PCl5 |
Phosphorus pentachloride |
rPCl |
2.214 |
2.159 |
-0.055 |
| Si2H6 |
disilane |
rSiSi |
2.320 |
2.374 |
0.054 |
| CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.367 |
-0.054 |
| SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
2.022 |
-0.054 |
| NaF |
sodium fluoride |
rNaF |
1.926 |
1.980 |
0.054 |
| BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.183 |
0.053 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.839 |
0.052 |
| C2H3 |
vinyl |
rCC |
1.316 |
1.367 |
0.051 |
64 molecules.
