| Species | 
Name | 
Bond type | 
Bond Length (Å) | 
| Experimental | 
unc. | 
Calculated | 
Difference | 
atom1 | 
atom2 | 
| C4H10O | 
Methyl propyl ether | 
rCC | 
1.530 | 
  | 
1.091 | 
-0.439 | 
5 | 
13 | 
| SiP | 
Silicon monophosphide | 
rSiP | 
2.078 | 
±0.002 | 
1.980 | 
-0.098 | 
1 | 
2 | 
| CrH | 
Chromium hydride | 
rHCr | 
1.655 | 
±0.001 | 
1.564 | 
-0.091 | 
1 | 
2 | 
| CN | 
Cyano radical | 
rC#N | 
1.172 | 
  | 
1.128 | 
-0.044 | 
1 | 
2 | 
| C3F6 | 
hexafluoropropene | 
rCF | 
1.329 | 
±0.003 | 
1.299 | 
-0.030 | 
1 | 
4 | 
| F2 | 
Fluorine diatomic | 
rFF | 
1.412 | 
  | 
1.383 | 
-0.029 | 
1 | 
2 | 
| C5H6 | 
Propellane | 
rCC | 
1.596 | 
±0.005 | 
1.568 | 
-0.028 | 
2 | 
5 | 
| CO+ | 
carbon monoxide cation | 
rC=O | 
1.115 | 
±0.000 | 
1.088 | 
-0.028 | 
1 | 
2 | 
| LiOH | 
lithium hydroxide | 
rOH | 
0.969 | 
  | 
0.943 | 
-0.026 | 
1 | 
3 | 
| SeO2 | 
Selenium dioxide | 
rSeO | 
1.607 | 
±0.001 | 
1.583 | 
-0.024 | 
1 | 
2 | 
| CH3CH2CH2CH3 | 
Butane | 
rCH | 
1.117 | 
  | 
1.093 | 
-0.024 | 
1 | 
5 | 
| NO | 
Nitric oxide | 
rN=O | 
1.154 | 
±0.000 | 
1.130 | 
-0.024 | 
1 | 
2 | 
| NSe | 
Nitrogen monoselenide | 
rN=Se | 
1.652 | 
  | 
1.630 | 
-0.022 | 
1 | 
2 | 
| CaO | 
Calcium monoxide | 
rOCa | 
1.822 | 
  | 
1.803 | 
-0.019 | 
1 | 
2 | 
| O2 | 
Oxygen diatomic | 
rO=O | 
1.208 | 
  | 
1.189 | 
-0.019 | 
1 | 
2 | 
| H2Cl+ | 
dihydrogen monochloride cation | 
rHCl | 
1.321 | 
±0.000 | 
1.302 | 
-0.019 | 
1 | 
2 | 
| OCSe | 
Carbonyl selenide | 
rC=O | 
1.159 | 
  | 
1.141 | 
-0.018 | 
1 | 
2 | 
| NO+ | 
nitric oxide cation | 
rN=O | 
1.066 | 
  | 
1.049 | 
-0.016 | 
1 | 
2 | 
| CF | 
Fluoromethylidyne | 
rCF | 
1.276 | 
  | 
1.260 | 
-0.016 | 
1 | 
2 | 
| N3 | 
azide radical | 
rNN | 
1.181 | 
  | 
1.165 | 
-0.016 | 
1 | 
2 | 
| SO+ | 
sulfur monoxide cation | 
rO=S | 
1.424 | 
  | 
1.408 | 
-0.016 | 
1 | 
2 | 
| SeO | 
Selenium monoxide | 
rSeO | 
1.639 | 
±0.001 | 
1.624 | 
-0.016 | 
1 | 
2 | 
| HOCl | 
hypochlorous acid | 
rClO | 
1.697 | 
±0.001 | 
1.682 | 
-0.015 | 
1 | 
3 | 
| CH3CH2CHO | 
Propanal | 
rCH | 
1.103 | 
  | 
1.088 | 
-0.015 | 
1 | 
6 | 
| HeH+ | 
Helium hydride cation | 
rHHe | 
0.790 | 
  | 
0.775 | 
-0.015 | 
1 | 
2 | 
| HOCl | 
hypochlorous acid | 
rOH | 
0.973 | 
±0.002 | 
0.958 | 
-0.015 | 
1 | 
2 | 
| ArH+ | 
Argon hydride cation | 
rArH | 
1.292 | 
±0.000 | 
1.278 | 
-0.014 | 
1 | 
2 | 
| B2H6 | 
Diborane | 
rBH | 
1.200 | 
  | 
1.186 | 
-0.014 | 
1 | 
5 | 
| CH2NH | 
Methanimine | 
rCH | 
1.103 | 
  | 
1.090 | 
-0.013 | 
1 | 
3 | 
| HS+ | 
sulfur monohydride cation | 
rSH | 
1.374 | 
  | 
1.361 | 
-0.013 | 
1 | 
2 | 
| OPCl | 
Phosphorus oxychloride | 
rP=O | 
1.462 | 
±0.011 | 
1.449 | 
-0.013 | 
1 | 
2 | 
| PO | 
Phosphorus monoxide | 
rP=O | 
1.476 | 
  | 
1.463 | 
-0.013 | 
1 | 
2 | 
| BO | 
boron monoxide | 
rB=O | 
1.205 | 
  | 
1.193 | 
-0.012 | 
1 | 
2 | 
| SF4 | 
Sulfur tetrafluoride | 
rSF | 
1.646 | 
±0.003 | 
1.634 | 
-0.012 | 
1 | 
2 | 
| C5H6 | 
Propellane | 
rCC | 
1.525 | 
±0.002 | 
1.513 | 
-0.012 | 
1 | 
2 | 
| BF | 
Boron monofluoride | 
rBF | 
1.267 | 
±0.000 | 
1.256 | 
-0.011 | 
1 | 
2 | 
| CH3CH2CHO | 
Propanal | 
rCH | 
1.105 | 
  | 
1.094 | 
-0.011 | 
2 | 
8 | 
| C2H6O2S | 
Dimethyl sulfone | 
rCS | 
1.777 | 
±0.006 | 
1.766 | 
-0.011 | 
1 | 
4 | 
| CH2CO | 
Ketene | 
rC=O | 
1.162 | 
  | 
1.152 | 
-0.010 | 
2 | 
3 | 
| CH3CH2CHO | 
Propanal | 
rCH | 
1.115 | 
  | 
1.105 | 
-0.010 | 
3 | 
10 | 
| NO- | 
nitric oxide anion | 
rN=O | 
1.258 | 
±0.010 | 
1.248 | 
-0.010 | 
1 | 
2 | 
| SCSe | 
Carbon sulfide selenide | 
rC=S | 
1.553 | 
±0.002 | 
1.543 | 
-0.010 | 
1 | 
2 | 
| CH3CHO | 
Acetaldehyde | 
rCH | 
1.114 | 
  | 
1.105 | 
-0.009 | 
1 | 
4 | 
| CO | 
Carbon monoxide | 
rC#O | 
1.128 | 
±0.000 | 
1.119 | 
-0.009 | 
1 | 
2 | 
| N2 | 
Nitrogen diatomic | 
rN#N | 
1.098 | 
  | 
1.090 | 
-0.008 | 
1 | 
2 | 
| CH3CH2CHO | 
Propanal | 
rCH | 
1.096 | 
  | 
1.088 | 
-0.008 | 
1 | 
5 | 
| CH3CCH | 
propyne | 
rCH | 
1.096 | 
  | 
1.088 | 
-0.008 | 
1 | 
5 | 
| B2H6 | 
Diborane | 
rBH | 
1.320 | 
  | 
1.312 | 
-0.008 | 
1 | 
3 | 
| HSe | 
Selenium monohydride | 
rSeH | 
1.475 | 
±0.010 | 
1.468 | 
-0.007 | 
1 | 
2 | 
| CH2CO | 
Ketene | 
rCH | 
1.083 | 
  | 
1.076 | 
-0.007 | 
1 | 
4 | 
| NH2SH | 
Thiohydroxylamine | 
rSH | 
1.344 | 
±0.029 | 
1.337 | 
-0.007 | 
2 | 
3 | 
| H2CS | 
Thioformaldehyde | 
rC=S | 
1.611 | 
  | 
1.604 | 
-0.006 | 
1 | 
2 | 
| CH3CHS | 
Thioacetaldehyde | 
rCH | 
1.098 | 
  | 
1.092 | 
-0.006 | 
2 | 
6 | 
| CH3CSNH2 | 
Ethanethioamide | 
rC=S | 
1.647 | 
±0.002 | 
1.641 | 
-0.006 | 
1 | 
2 | 
| CH3CH2SH | 
ethanethiol | 
rCH | 
1.095 | 
  | 
1.089 | 
-0.006 | 
1 | 
4 | 
| GeO | 
Germanium monoxide | 
rOGe | 
1.625 | 
  | 
1.619 | 
-0.006 | 
1 | 
2 | 
| C2H2+ | 
acetylene cation | 
rC=C | 
1.253 | 
±0.001 | 
1.247 | 
-0.006 | 
1 | 
2 | 
| CH3CHFCH3 | 
2-Fluoropropane | 
rCH | 
1.093 | 
±0.006 | 
1.088 | 
-0.005 | 
4 | 
8 | 
| SF4 | 
Sulfur tetrafluoride | 
rSF | 
1.545 | 
±0.003 | 
1.540 | 
-0.005 | 
1 | 
4 | 
| HNCNH | 
diiminomethane | 
rC=N | 
1.224 | 
±0.001 | 
1.219 | 
-0.005 | 
1 | 
2 | 
| CBr4 | 
Carbon tetrabromide | 
rCBr | 
1.942 | 
±0.002 | 
1.937 | 
-0.005 | 
1 | 
2 | 
| HF | 
Hydrogen fluoride | 
rHF | 
0.917 | 
±0.000 | 
0.912 | 
-0.005 | 
1 | 
2 | 
| CH3CHFCH3 | 
2-Fluoropropane | 
rCH | 
1.094 | 
±0.005 | 
1.090 | 
-0.004 | 
4 | 
10 | 
| BF3 | 
Borane, trifluoro- | 
rBF | 
1.307 | 
  | 
1.303 | 
-0.004 | 
1 | 
2 | 
| C3H8 | 
Propane | 
rCH | 
1.096 | 
  | 
1.092 | 
-0.004 | 
1 | 
4 | 
| CH3CHS | 
Thioacetaldehyde | 
rCH | 
1.090 | 
  | 
1.086 | 
-0.004 | 
2 | 
5 | 
| CH2Cl2 | 
Methylene chloride | 
rCH | 
1.085 | 
±0.002 | 
1.081 | 
-0.004 | 
1 | 
2 | 
| CH2CHCH2CH3 | 
1-Butene | 
rCC | 
1.536 | 
  | 
1.532 | 
-0.004 | 
1 | 
2 | 
| C2H2ClF | 
1-chloro-1-fluoroethylene | 
rCH | 
1.082 | 
±0.001 | 
1.078 | 
-0.004 | 
2 | 
5 | 
| H2O | 
Water | 
rOH | 
0.958 | 
±0.000 | 
0.954 | 
-0.004 | 
1 | 
2 | 
| C3H6 | 
Cyclopropane | 
rCH | 
1.083 | 
  | 
1.079 | 
-0.004 | 
1 | 
4 | 
| C2H2 | 
Acetylene | 
rC#C | 
1.203 | 
  | 
1.199 | 
-0.004 | 
1 | 
2 | 
| CH3CH2CH2CH3 | 
Butane | 
rCC | 
1.531 | 
  | 
1.527 | 
-0.004 | 
1 | 
2 | 
| OH | 
Hydroxyl radical | 
rOH | 
0.970 | 
  | 
0.966 | 
-0.003 | 
1 | 
2 | 
| C3F6 | 
hexafluoropropene | 
rC=C | 
1.329 | 
±0.003 | 
1.326 | 
-0.003 | 
1 | 
2 | 
| ClF | 
Chlorine monofluoride | 
rFCl | 
1.628 | 
±0.000 | 
1.625 | 
-0.003 | 
1 | 
2 | 
| C2H6O2S | 
Dimethyl sulfone | 
rS=O | 
1.431 | 
±0.004 | 
1.428 | 
-0.003 | 
1 | 
2 | 
| CH3CH2SH | 
ethanethiol | 
rCH | 
1.092 | 
  | 
1.089 | 
-0.003 | 
1 | 
5 | 
| HCl+ | 
hydrogen chloride cation | 
rHCl | 
1.315 | 
  | 
1.312 | 
-0.003 | 
1 | 
2 | 
| CH3CH2CHO | 
Propanal | 
rCC | 
1.509 | 
  | 
1.506 | 
-0.003 | 
2 | 
3 | 
| CH3CH2SH | 
ethanethiol | 
rCH | 
1.090 | 
  | 
1.087 | 
-0.003 | 
2 | 
7 | 
| SiH3Cl | 
chlorosilane | 
rSiH | 
1.475 | 
  | 
1.472 | 
-0.003 | 
1 | 
3 | 
| C3H4 | 
cyclopropene | 
rCH | 
1.088 | 
  | 
1.086 | 
-0.002 | 
1 | 
6 | 
| H2 | 
Hydrogen diatomic | 
rHH | 
0.741 | 
  | 
0.739 | 
-0.002 | 
1 | 
2 | 
| SCSe | 
Carbon sulfide selenide | 
rC=Se | 
1.695 | 
±0.002 | 
1.693 | 
-0.002 | 
1 | 
3 | 
| HCl | 
Hydrogen chloride | 
rHCl | 
1.275 | 
±0.000 | 
1.273 | 
-0.002 | 
1 | 
2 | 
| He2+ | 
helium diatomic cation | 
rHeHe | 
1.081 | 
±0.001 | 
1.079 | 
-0.001 | 
1 | 
2 | 
| C2H2 | 
Acetylene | 
rCH | 
1.063 | 
  | 
1.062 | 
-0.001 | 
1 | 
3 | 
| PH | 
phosphorus monohydride | 
rPH | 
1.422 | 
  | 
1.421 | 
-0.001 | 
1 | 
2 | 
| CH2Cl2 | 
Methylene chloride | 
rCCl | 
1.767 | 
±0.002 | 
1.766 | 
-0.001 | 
1 | 
4 | 
| CH3CH2CHO | 
Propanal | 
rCC | 
1.523 | 
  | 
1.522 | 
-0.001 | 
1 | 
2 | 
| BrF | 
Bromine monofluoride | 
rFBr | 
1.759 | 
±0.000 | 
1.758 | 
-0.001 | 
1 | 
2 | 
| HS- | 
mercapto anion | 
rSH | 
1.343 | 
  | 
1.342 | 
-0.001 | 
1 | 
2 | 
| CH3CHS | 
Thioacetaldehyde | 
rCH | 
1.089 | 
  | 
1.088 | 
-0.001 | 
1 | 
4 | 
| CH4 | 
Methane | 
rCH | 
1.087 | 
±0.001 | 
1.087 | 
0.000 | 
1 | 
2 | 
| CH3CHO | 
Acetaldehyde | 
rCH | 
1.086 | 
  | 
1.086 | 
0.000 | 
2 | 
5 | 
| CH3CHFCH3 | 
2-Fluoropropane | 
rCH | 
1.092 | 
  | 
1.092 | 
0.000 | 
1 | 
3 | 
| OPCl | 
Phosphorus oxychloride | 
rPCl | 
2.059 | 
±0.004 | 
2.059 | 
0.000 | 
1 | 
3 | 
| PF2 | 
Phosphorus difluoride | 
rPF | 
1.579 | 
  | 
1.579 | 
0.000 | 
1 | 
2 | 
| CH3Br | 
methyl bromide | 
rCH | 
1.082 | 
±0.001 | 
1.083 | 
0.000 | 
1 | 
3 | 
| KrH+ | 
Protonated Krypton | 
rHKr | 
1.421 | 
±0.000 | 
1.422 | 
0.000 | 
1 | 
2 | 
| C3H4 | 
cyclopropene | 
rCH | 
1.072 | 
  | 
1.073 | 
0.001 | 
2 | 
4 | 
| C2H2+ | 
acetylene cation | 
rCH | 
1.077 | 
±0.005 | 
1.078 | 
0.001 | 
1 | 
3 | 
| CH3CCH | 
propyne | 
rCH | 
1.060 | 
  | 
1.061 | 
0.001 | 
3 | 
4 | 
| CH3CHFCH3 | 
2-Fluoropropane | 
rCH | 
1.088 | 
±0.006 | 
1.090 | 
0.002 | 
4 | 
6 | 
| C3O2 | 
Carbon suboxide | 
rC=O | 
1.146 | 
  | 
1.148 | 
0.002 | 
2 | 
4 | 
| CH2Br2 | 
dibromomethane | 
rCBr | 
1.925 | 
±0.002 | 
1.927 | 
0.002 | 
1 | 
4 | 
| C2H3 | 
vinyl | 
rCH | 
1.085 | 
  | 
1.087 | 
0.002 | 
2 | 
4 | 
| SiH3+ | 
Silyl cation | 
rSiH | 
1.460 | 
±0.010 | 
1.462 | 
0.002 | 
1 | 
2 | 
| HBr+ | 
hydrogen bromide cation | 
rHBr | 
1.448 | 
  | 
1.451 | 
0.002 | 
1 | 
2 | 
| CH3Br | 
methyl bromide | 
rCBr | 
1.934 | 
±0.000 | 
1.936 | 
0.002 | 
1 | 
2 | 
| SiH2F2 | 
difluorosilane | 
rSiH | 
1.462 | 
  | 
1.464 | 
0.003 | 
1 | 
4 | 
| HBr | 
hydrogen bromide | 
rHBr | 
1.414 | 
±0.000 | 
1.418 | 
0.004 | 
1 | 
2 | 
| KH | 
Potassium hydride | 
rKH | 
2.243 | 
±0.001 | 
2.247 | 
0.004 | 
1 | 
2 | 
| Cl2+ | 
chlorine diatomic cation | 
rClCl | 
1.892 | 
  | 
1.896 | 
0.004 | 
1 | 
2 | 
| S2 | 
Sulfur diatomic | 
rS=S | 
1.889 | 
  | 
1.893 | 
0.004 | 
1 | 
2 | 
| C3H6 | 
Cyclopropane | 
rCC | 
1.501 | 
  | 
1.505 | 
0.004 | 
1 | 
2 | 
| H2Se | 
Hydrogen selenide | 
rSeH | 
1.460 | 
  | 
1.464 | 
0.004 | 
1 | 
2 | 
| MgH | 
magnesium monohydride | 
rMgH | 
1.730 | 
  | 
1.734 | 
0.005 | 
1 | 
2 | 
| SiH3Cl | 
chlorosilane | 
rSiCl | 
2.051 | 
  | 
2.056 | 
0.006 | 
1 | 
2 | 
| NCl | 
nitrogen monochloride | 
rNCl | 
1.611 | 
±0.000 | 
1.617 | 
0.006 | 
1 | 
2 | 
| OCSe | 
Carbonyl selenide | 
rC=Se | 
1.709 | 
  | 
1.715 | 
0.006 | 
1 | 
3 | 
| CH2CHCH2CH3 | 
1-Butene | 
rCC | 
1.493 | 
  | 
1.501 | 
0.008 | 
2 | 
3 | 
| LiNH2 | 
lithium amide | 
rLiN | 
1.736 | 
±0.003 | 
1.745 | 
0.009 | 
1 | 
2 | 
| Cl2 | 
Chlorine diatomic | 
rClCl | 
1.988 | 
  | 
1.997 | 
0.009 | 
1 | 
2 | 
| LiOH | 
lithium hydroxide | 
rLiO | 
1.582 | 
  | 
1.591 | 
0.009 | 
1 | 
2 | 
| BrCl | 
Bromine monochloride | 
rClBr | 
2.136 | 
±0.000 | 
2.146 | 
0.009 | 
1 | 
2 | 
| SiBr+ | 
Silicon monobromide cation | 
rSiBr | 
2.095 | 
±0.000 | 
2.106 | 
0.010 | 
1 | 
2 | 
| LiH | 
Lithium Hydride | 
rLiH | 
1.595 | 
±0.000 | 
1.606 | 
0.011 | 
1 | 
2 | 
| Br2 | 
Bromine diatomic | 
rBrBr | 
2.281 | 
  | 
2.295 | 
0.014 | 
1 | 
2 | 
| C3H5 | 
Allyl radical | 
rCH | 
1.069 | 
  | 
1.084 | 
0.015 | 
1 | 
2 | 
| LiF | 
lithium fluoride | 
rLiF | 
1.564 | 
±0.000 | 
1.579 | 
0.015 | 
1 | 
2 | 
| CFCl | 
chlorofluoromethylene | 
rCCl | 
1.714 | 
  | 
1.731 | 
0.017 | 
1 | 
3 | 
| LiCl | 
lithium chloride | 
rLiCl | 
2.021 | 
±0.000 | 
2.039 | 
0.018 | 
1 | 
2 | 
| AlBr | 
Aluminum monobromide | 
rAlBr | 
2.295 | 
  | 
2.315 | 
0.020 | 
1 | 
2 | 
| C3O2 | 
Carbon suboxide | 
rC=C | 
1.251 | 
  | 
1.272 | 
0.021 | 
1 | 
2 | 
| CaC | 
Calcium monocarbide | 
rC#Ca | 
2.302 | 
  | 
2.323 | 
0.022 | 
1 | 
2 | 
| LiBr | 
Lithium Bromide | 
rLiBr | 
2.170 | 
±0.000 | 
2.198 | 
0.028 | 
1 | 
2 | 
| CaBr | 
Calcium monobromide | 
rCaBr | 
2.594 | 
±0.000 | 
2.644 | 
0.050 | 
1 | 
2 | 
| C4H10O | 
Methyl propyl ether | 
rCH | 
1.099 | 
  | 
1.401 | 
0.302 | 
1 | 
2 | 
140 molecules.