| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| C2H5NO3 |
Nitric acid, ethyl ester |
rCO |
1.430 |
2.336 |
0.906 |
| Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.385 |
-0.506 |
| C4H6O2 |
2,3-Butanedione |
rCH |
1.114 |
1.532 |
0.418 |
| ONNO |
NO dimer |
rNN |
2.236 |
1.828 |
-0.408 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
1.513 |
0.400 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
1.510 |
0.397 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.049 |
0.348 |
| C4H8O2 |
1,3-Dioxane |
rCH |
1.095 |
1.394 |
0.299 |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
2.841 |
-0.259 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.475 |
-0.226 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.387 |
-0.203 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.063 |
-0.183 |
| ClF+ |
clorine monofluoride cation |
rFCl |
1.448 |
1.575 |
0.126 |
| Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.970 |
-0.108 |
| ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.706 |
0.108 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.682 |
-0.105 |
| H2+ |
Hydrogen cation |
rHH |
1.052 |
1.156 |
0.104 |
| Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
2.498 |
-0.086 |
| CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.500 |
-0.080 |
| CH3O |
Methoxy radical |
rCO |
1.405 |
1.326 |
-0.079 |
| SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.609 |
0.079 |
| CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.475 |
-0.075 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.318 |
0.075 |
| BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.204 |
0.074 |
| PCl5 |
Phosphorus pentachloride |
rPCl |
2.214 |
2.142 |
-0.072 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.137 |
-0.069 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.137 |
-0.069 |
| ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.467 |
0.067 |
| C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.509 |
-0.067 |
| CH3CH2O |
Ethoxy radical |
rCO |
1.388 |
1.322 |
-0.066 |
| HCO |
Formyl radical |
rCH |
1.080 |
1.145 |
0.065 |
| PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.565 |
0.064 |
| OClO |
Chlorine dioxide |
rClO |
1.470 |
1.534 |
0.064 |
| SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.609 |
0.064 |
| HPO |
HPO |
rPH |
1.433 |
1.497 |
0.064 |
| PF3 |
Phosphorus trifluoride |
rPF |
1.561 |
1.623 |
0.062 |
| H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.635 |
0.061 |
| LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
2.120 |
-0.060 |
| SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.650 |
0.060 |
| BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.748 |
0.059 |
| C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.490 |
0.059 |
| SiF |
silicon monofluoride |
rSiF |
1.604 |
1.662 |
0.058 |
| F3PO |
Phosphoryl fluoride |
rPF |
1.524 |
1.582 |
0.058 |
| HN3 |
hydrogen azide |
rNH |
0.975 |
1.031 |
0.056 |
| SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.488 |
0.056 |
| SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.472 |
0.055 |
| C6H5NH2 |
aniline |
rCN |
1.431 |
1.376 |
-0.055 |
| CH3CCl3 |
Ethane, 1,1,1-trichloro- |
rCC |
1.550 |
1.495 |
-0.055 |
| SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.649 |
0.055 |
| ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.651 |
0.054 |
| C5H6 |
1,3-Cyclopentadiene |
rCC |
1.540 |
1.486 |
-0.054 |
| S2Cl2 |
Disulfur dichloride |
rSCl |
2.057 |
2.111 |
0.054 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.536 |
-0.054 |
| C5H8O |
2H-Pyran, 3,4-dihydro- |
rCO |
1.405 |
1.352 |
-0.053 |
| BN |
boron nitride |
rBN |
1.325 |
1.272 |
-0.053 |
| PF |
phosphorus monofluoride |
rPF |
1.593 |
1.646 |
0.053 |
| ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.123 |
0.052 |
| AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.182 |
0.052 |
| HCNO |
fulminic acid |
rHC |
1.027 |
1.078 |
0.051 |
| SSO |
Disulfur monoxide |
rSO |
1.456 |
1.507 |
0.051 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
2.838 |
-0.051 |
| PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.584 |
0.050 |
| C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.560 |
1.510 |
-0.050 |
| AlH+ |
aluminum monohydride cation |
rHAl |
1.602 |
1.652 |
0.050 |
| CH3SOCH3 |
Dimethyl sulfoxide |
rCH |
1.054 |
1.104 |
0.050 |
65 molecules.
