| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| C2H5NO3 |
Nitric acid, ethyl ester |
rCO |
1.430 |
2.385 |
0.955 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
1.555 |
0.442 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
1.551 |
0.438 |
| C4H6O2 |
2,3-Butanedione |
rCH |
1.114 |
1.538 |
0.424 |
| C4H8O2 |
1,3-Dioxane |
rCH |
1.095 |
1.450 |
0.355 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.937 |
0.236 |
| KCl |
Potassium Chloride |
rKCl |
2.667 |
2.889 |
0.223 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.057 |
-0.189 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.412 |
-0.178 |
| Na2+ |
sodium dimer cation |
rNaNa |
3.540 |
3.709 |
0.169 |
| KH |
Potassium hydride |
rHK |
2.243 |
2.387 |
0.144 |
| ClF+ |
clorine monofluoride cation |
rFCl |
1.448 |
1.589 |
0.141 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.719 |
0.108 |
| O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.223 |
0.107 |
| CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.489 |
0.100 |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
3.000 |
-0.100 |
| OH- |
hydroxide anion |
rOH |
0.964 |
1.061 |
0.097 |
| CuF |
Copper monofluoride |
rCuF |
1.745 |
1.649 |
-0.096 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.694 |
-0.093 |
| NaK |
Sodium Potassium |
rNaK |
3.589 |
3.680 |
0.091 |
| CH3CHNOH |
Acetaldoxime |
rNO |
1.408 |
1.499 |
0.091 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
2.978 |
0.089 |
| He2+ |
helium dimer cation |
rHeHe |
1.081 |
1.169 |
0.088 |
| KBr |
Potassium Bromide |
rKBr |
2.821 |
2.909 |
0.088 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.331 |
0.088 |
| BrO |
Bromine monoxide |
rOBr |
1.718 |
1.800 |
0.082 |
| NO- |
nitric oxide anion |
rNO |
1.258 |
1.340 |
0.082 |
| CH2O2 |
Dioxirane |
rCO |
1.388 |
1.469 |
0.081 |
| CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.500 |
0.079 |
| SeO |
Selenium monoxide |
rSeO |
1.639 |
1.716 |
0.077 |
| CH3CH2O |
Ethoxy radical |
rCO |
1.388 |
1.464 |
0.076 |
| NO- |
nitric oxide anion |
rNO |
1.258 |
1.334 |
0.076 |
| NF |
nitrogen fluoride |
rNF |
1.317 |
1.392 |
0.075 |
| CH2O2 |
Dioxirane |
rOO |
1.516 |
1.589 |
0.073 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.682 |
0.071 |
| NH2OH |
hydroxylamine |
rNO |
1.453 |
1.524 |
0.071 |
| C3H8O2 |
1,3-Propanediol |
rCO |
1.410 |
1.480 |
0.070 |
| ZnS |
Zinc sulfide |
rSZn |
2.046 |
1.976 |
-0.070 |
| HCNO |
fulminic acid |
rNO |
1.199 |
1.269 |
0.070 |
| HNO2 |
Nitrous acid |
rNO |
1.442 |
1.511 |
0.069 |
| CH3I |
methyl iodide |
rCI |
2.136 |
2.204 |
0.068 |
| SO |
Sulfur monoxide |
rSO |
1.481 |
1.548 |
0.067 |
| C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.474 |
0.067 |
| H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.541 |
0.066 |
| HN3 |
hydrogen azide |
rNH |
0.975 |
1.039 |
0.064 |
| CF2 |
Difluoromethylene |
rCF |
1.297 |
1.359 |
0.062 |
| C5H8 |
Bicyclo[2.1.0]pentane |
rCC |
1.507 |
1.568 |
0.061 |
| I2 |
Iodine diatomic |
rII |
2.665 |
2.725 |
0.060 |
| HCF |
Fluoromethylene |
rCF |
1.305 |
1.364 |
0.059 |
| CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.768 |
0.057 |
| HNO2 |
Nitrous acid |
rNO |
1.169 |
1.226 |
0.057 |
| C4H8O |
Furan, tetrahydro- |
rCO |
1.428 |
1.484 |
0.056 |
| BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.744 |
0.055 |
| BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.700 |
0.055 |
| S2Cl2 |
Disulfur dichloride |
rSS |
1.931 |
1.984 |
0.053 |
| MgH+ |
magnesium monohydride cation |
rHMg |
1.652 |
1.704 |
0.052 |
| C2Cl2 |
dichloroacetylene |
rCCl |
1.612 |
1.663 |
0.052 |
| C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.215 |
1.265 |
0.050 |
| C4H8O2 |
Ethyl acetate |
rCO |
1.345 |
1.395 |
0.050 |
59 molecules.
