| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| C2H5NO3 |
Nitric acid, ethyl ester |
rCO |
1.430 |
2.362 |
0.932 |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.003 |
-0.457 |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
2.650 |
-0.450 |
| C4H6O2 |
2,3-Butanedione |
rCH |
1.114 |
1.555 |
0.441 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
1.533 |
0.420 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
1.529 |
0.416 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.085 |
0.384 |
| C4H8O2 |
1,3-Dioxane |
rCH |
1.095 |
1.406 |
0.311 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.508 |
-0.193 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.063 |
-0.183 |
| FO2 |
Dioxygen monofluoride |
rFO |
1.649 |
1.794 |
0.145 |
| ClF+ |
clorine monofluoride cation |
rFCl |
1.448 |
1.578 |
0.130 |
| ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.174 |
0.127 |
| He2+ |
helium dimer cation |
rHeHe |
1.081 |
1.196 |
0.115 |
| ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.713 |
0.115 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.681 |
-0.106 |
| ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.174 |
0.103 |
| LiO |
lithium oxide |
rLiO |
1.688 |
1.586 |
-0.102 |
| ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.942 |
0.102 |
| SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.169 |
0.093 |
| NaK |
Sodium Potassium |
rNaK |
3.589 |
3.502 |
-0.087 |
| S2Cl2 |
Disulfur dichloride |
rSCl |
2.057 |
2.143 |
0.086 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.167 |
-0.079 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.127 |
-0.079 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.127 |
-0.079 |
| ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.053 |
0.078 |
| BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.767 |
0.078 |
| H2+ |
Hydrogen cation |
rHH |
1.052 |
1.125 |
0.073 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.518 |
-0.072 |
| I2 |
Iodine diatomic |
rII |
2.665 |
2.737 |
0.071 |
| ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.667 |
0.070 |
| Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.058 |
0.070 |
| Na2+ |
sodium dimer cation |
rNaNa |
3.540 |
3.607 |
0.067 |
| CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.847 |
0.066 |
| SCl2 |
Sulfur dichloride |
rSCl |
2.014 |
2.078 |
0.064 |
| CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.867 |
0.064 |
| BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.784 |
0.063 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.306 |
0.063 |
| ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.759 |
0.063 |
| CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.518 |
-0.062 |
| BN |
boron nitride |
rBN |
1.325 |
1.264 |
-0.061 |
| SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.591 |
0.061 |
| SCl |
sulfur monochloride |
rSCl |
1.975 |
2.035 |
0.060 |
| BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.196 |
0.060 |
| CH3SSCH3 |
Disulfide, dimethyl |
rSS |
2.038 |
2.094 |
0.056 |
| Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
1.947 |
0.056 |
| CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.494 |
-0.056 |
| OClO |
Chlorine dioxide |
rClO |
1.470 |
1.525 |
0.055 |
| H2S2 |
HSSH |
rSS |
2.056 |
2.110 |
0.054 |
| PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
2.096 |
0.053 |
| PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
2.073 |
0.053 |
| ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.681 |
0.053 |
| Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.334 |
0.053 |
| BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.182 |
0.052 |
| Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.041 |
0.052 |
| S8 |
Octasulfur |
rSS |
2.059 |
2.110 |
0.051 |
| C3H5Cl3 |
Propane, 1,2,3-trichloro- |
rCCl |
1.790 |
1.840 |
0.050 |
57 molecules.
