| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
unc. |
Calculated |
Difference |
atom1 |
atom2 |
| SiP |
Silicon monophosphide |
rSiP |
2.078 |
±0.002 |
1.980 |
-0.098 |
1 |
2 |
| FNO2 |
Nitryl fluoride |
rNF |
1.467 |
±0.015 |
1.403 |
-0.064 |
1 |
2 |
| CN |
Cyano radical |
rC#N |
1.172 |
|
1.125 |
-0.047 |
1 |
2 |
| C2H |
Ethynyl radical |
rC#C |
1.217 |
|
1.173 |
-0.044 |
1 |
2 |
| C5H6 |
Propellane |
rCC |
1.596 |
±0.005 |
1.560 |
-0.036 |
2 |
5 |
| CO+ |
carbon monoxide cation |
rC=O |
1.115 |
±0.000 |
1.086 |
-0.029 |
1 |
2 |
| SeO2 |
Selenium dioxide |
rSeO |
1.607 |
±0.001 |
1.578 |
-0.029 |
1 |
2 |
| NSe |
Nitrogen monoselenide |
rN=Se |
1.652 |
|
1.623 |
-0.029 |
1 |
2 |
| F2 |
Fluorine diatomic |
rFF |
1.412 |
|
1.384 |
-0.028 |
1 |
2 |
| LiOH |
lithium hydroxide |
rOH |
0.969 |
|
0.942 |
-0.027 |
1 |
3 |
| CH3CH2CH2CH3 |
Butane |
rCH |
1.117 |
|
1.091 |
-0.026 |
1 |
5 |
| NO |
Nitric oxide |
rN=O |
1.154 |
±0.000 |
1.128 |
-0.026 |
1 |
2 |
| FO |
Oxygen monofluoride |
rFO |
1.354 |
|
1.330 |
-0.024 |
1 |
2 |
| HSe |
Selenium monohydride |
rSeH |
1.475 |
±0.010 |
1.453 |
-0.022 |
1 |
2 |
| SeO |
Selenium monoxide |
rSeO |
1.639 |
±0.001 |
1.618 |
-0.022 |
1 |
2 |
| As4 |
Arsenic tetramer |
rAsAs |
2.435 |
|
2.414 |
-0.021 |
1 |
2 |
| GeO |
Germanium monoxide |
rOGe |
1.625 |
|
1.604 |
-0.021 |
1 |
2 |
| N3 |
azide radical |
rNN |
1.181 |
|
1.161 |
-0.021 |
1 |
2 |
| OCSe |
Carbonyl selenide |
rC=O |
1.159 |
|
1.139 |
-0.020 |
1 |
2 |
| H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
±0.000 |
1.302 |
-0.019 |
1 |
2 |
| NO+ |
nitric oxide cation |
rN=O |
1.066 |
|
1.047 |
-0.019 |
1 |
2 |
| B2H6 |
Diborane |
rBH |
1.200 |
|
1.182 |
-0.018 |
1 |
5 |
| BrF |
Bromine monofluoride |
rFBr |
1.759 |
±0.000 |
1.741 |
-0.018 |
1 |
2 |
| CH2NH |
Methanimine |
rCH |
1.103 |
|
1.085 |
-0.018 |
1 |
3 |
| CF |
Fluoromethylidyne |
rCF |
1.276 |
|
1.259 |
-0.018 |
1 |
2 |
| C5H6 |
Propellane |
rCC |
1.525 |
±0.002 |
1.508 |
-0.017 |
1 |
2 |
| GeH |
germylidene |
rGeH |
1.588 |
|
1.571 |
-0.017 |
1 |
2 |
| CH3CH2CHO |
Propanal |
rCH |
1.103 |
|
1.086 |
-0.017 |
1 |
6 |
| HOCl |
hypochlorous acid |
rOH |
0.973 |
±0.002 |
0.957 |
-0.016 |
1 |
2 |
| KrH+ |
Protonated Krypton |
rHKr |
1.421 |
±0.000 |
1.406 |
-0.016 |
1 |
2 |
| CH3CH2CHO |
Propanal |
rCH |
1.115 |
|
1.099 |
-0.016 |
3 |
10 |
| SiH2Cl2 |
dichlorosilane |
rSiH |
1.480 |
±0.015 |
1.465 |
-0.015 |
1 |
2 |
| CH3CHO |
Acetaldehyde |
rCH |
1.114 |
|
1.099 |
-0.015 |
1 |
4 |
| HBr+ |
hydrogen bromide cation |
rHBr |
1.448 |
|
1.433 |
-0.015 |
1 |
2 |
| ArH+ |
Argon hydride cation |
rArH |
1.292 |
±0.000 |
1.277 |
-0.015 |
1 |
2 |
| HeH+ |
Helium hydride cation |
rHHe |
0.790 |
|
0.775 |
-0.015 |
1 |
2 |
| SCSe |
Carbon sulfide selenide |
rC=Se |
1.695 |
±0.002 |
1.680 |
-0.015 |
1 |
3 |
| HS+ |
sulfur monohydride cation |
rSH |
1.374 |
|
1.360 |
-0.015 |
1 |
2 |
| B2H6 |
Diborane |
rBH |
1.320 |
|
1.306 |
-0.014 |
1 |
3 |
| CH3NH2 |
methyl amine |
rCN |
1.471 |
±0.003 |
1.457 |
-0.014 |
1 |
2 |
| CH3CH2CHO |
Propanal |
rCH |
1.105 |
|
1.091 |
-0.014 |
2 |
8 |
| NO- |
nitric oxide anion |
rN=O |
1.258 |
±0.010 |
1.244 |
-0.014 |
1 |
2 |
| BH |
Boron monohydride |
rBH |
1.232 |
|
1.219 |
-0.013 |
1 |
2 |
| FNO2 |
Nitryl fluoride |
rN=O |
1.180 |
±0.005 |
1.167 |
-0.013 |
1 |
3 |
| LiNH2 |
lithium amide |
rLiN |
1.736 |
±0.003 |
1.724 |
-0.012 |
1 |
2 |
| TiCl |
Titanium Monochloride |
rClTi |
2.265 |
±0.000 |
2.253 |
-0.012 |
1 |
2 |
| BO |
boron monoxide |
rB=O |
1.205 |
|
1.193 |
-0.012 |
1 |
2 |
| CH2CO |
Ketene |
rC=O |
1.162 |
|
1.150 |
-0.012 |
2 |
3 |
| HBr |
hydrogen bromide |
rHBr |
1.414 |
±0.000 |
1.403 |
-0.012 |
1 |
2 |
| CH3CH2CHO |
Propanal |
rCC |
1.509 |
|
1.497 |
-0.012 |
2 |
3 |
| MgH |
magnesium monohydride |
rMgH |
1.730 |
|
1.718 |
-0.012 |
1 |
2 |
| H2Se |
Hydrogen selenide |
rSeH |
1.460 |
|
1.448 |
-0.012 |
1 |
2 |
| CH3NH2 |
methyl amine |
rNH |
1.018 |
±0.001 |
1.007 |
-0.012 |
2 |
6 |
| NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
|
1.661 |
-0.012 |
1 |
2 |
| N2 |
Nitrogen diatomic |
rN#N |
1.098 |
|
1.086 |
-0.011 |
1 |
2 |
| CH3CH2CH2CH3 |
Butane |
rCC |
1.531 |
|
1.520 |
-0.011 |
1 |
2 |
| CH2CO |
Ketene |
rCH |
1.083 |
|
1.071 |
-0.011 |
1 |
4 |
| CH3Br |
methyl bromide |
rCBr |
1.934 |
±0.000 |
1.923 |
-0.011 |
1 |
2 |
| CH2CHCH2CH3 |
1-Butene |
rCC |
1.536 |
|
1.525 |
-0.011 |
1 |
2 |
| HOCl |
hypochlorous acid |
rClO |
1.697 |
±0.001 |
1.687 |
-0.011 |
1 |
3 |
| CO |
Carbon monoxide |
rC#O |
1.128 |
±0.000 |
1.118 |
-0.011 |
1 |
2 |
| SCSe |
Carbon sulfide selenide |
rC=S |
1.553 |
±0.002 |
1.543 |
-0.010 |
1 |
2 |
| NH4+ |
ammonium cation |
rHN |
1.029 |
±0.000 |
1.019 |
-0.010 |
1 |
2 |
| CH3CCH |
propyne |
rCH |
1.096 |
|
1.086 |
-0.010 |
1 |
5 |
| CH3CH2CHO |
Propanal |
rCH |
1.096 |
|
1.086 |
-0.010 |
1 |
5 |
| LiOH |
lithium hydroxide |
rLiO |
1.582 |
|
1.572 |
-0.010 |
1 |
2 |
| HNCNH |
diiminomethane |
rC=N |
1.224 |
±0.001 |
1.215 |
-0.009 |
1 |
2 |
| OH- |
hydroxide anion |
rOH |
0.964 |
|
0.955 |
-0.009 |
1 |
2 |
| GeS |
Germanium monosulfide |
rS=Ge |
2.012 |
±0.000 |
2.003 |
-0.009 |
1 |
2 |
| SO+ |
sulfur monoxide cation |
rO=S |
1.424 |
|
1.415 |
-0.009 |
1 |
2 |
| CH2Cl2 |
Methylene chloride |
rCH |
1.085 |
±0.002 |
1.076 |
-0.009 |
1 |
2 |
| NH2SH |
Thiohydroxylamine |
rSH |
1.344 |
±0.029 |
1.335 |
-0.009 |
2 |
3 |
| CH3NO |
nitrosomethane |
rCH |
1.094 |
|
1.085 |
-0.009 |
1 |
4 |
| C2H2+ |
acetylene cation |
rC=C |
1.253 |
±0.001 |
1.244 |
-0.009 |
1 |
2 |
| CH3CHS |
Thioacetaldehyde |
rCH |
1.098 |
|
1.089 |
-0.009 |
2 |
6 |
| CH3CH2SH |
ethanethiol |
rCH |
1.095 |
|
1.087 |
-0.008 |
1 |
4 |
| C2H2ClF |
1-chloro-1-fluoroethylene |
rCH |
1.082 |
±0.001 |
1.073 |
-0.008 |
2 |
5 |
| CH3CH2CHO |
Propanal |
rCC |
1.523 |
|
1.515 |
-0.008 |
1 |
2 |
| CH3CHS |
Thioacetaldehyde |
rCH |
1.089 |
|
1.081 |
-0.008 |
1 |
4 |
| PO |
Phosphorus monoxide |
rP=O |
1.476 |
|
1.469 |
-0.007 |
1 |
2 |
| GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
±0.000 |
1.658 |
-0.007 |
1 |
2 |
| CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.093 |
±0.006 |
1.086 |
-0.007 |
4 |
8 |
| C3H8 |
Propane |
rCH |
1.096 |
|
1.089 |
-0.007 |
1 |
4 |
| C3H4 |
cyclopropene |
rCH |
1.088 |
|
1.081 |
-0.007 |
1 |
6 |
| OCSe |
Carbonyl selenide |
rC=Se |
1.709 |
|
1.702 |
-0.007 |
1 |
3 |
| C4H8 |
cyclobutane |
rCH |
1.093 |
|
1.087 |
-0.007 |
1 |
5 |
| C2H2+ |
acetylene cation |
rCH |
1.077 |
±0.005 |
1.070 |
-0.007 |
1 |
3 |
| C4H8 |
cyclobutane |
rCH |
1.091 |
|
1.084 |
-0.007 |
1 |
6 |
| CH3CH2SH |
ethanethiol |
rCH |
1.090 |
|
1.083 |
-0.007 |
2 |
7 |
| CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.094 |
±0.005 |
1.088 |
-0.006 |
4 |
10 |
| CH3CHS |
Thioacetaldehyde |
rCH |
1.090 |
|
1.084 |
-0.006 |
2 |
5 |
| OPCl |
Phosphorus oxychloride |
rP=O |
1.462 |
±0.011 |
1.456 |
-0.006 |
1 |
2 |
| SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
±0.003 |
1.640 |
-0.006 |
1 |
2 |
| H2CS |
Thioformaldehyde |
rC=S |
1.611 |
|
1.605 |
-0.006 |
1 |
2 |
| CH3CSNH2 |
Ethanethioamide |
rC=S |
1.647 |
±0.002 |
1.641 |
-0.006 |
1 |
2 |
| CH3NO |
nitrosomethane |
rCH |
1.092 |
|
1.087 |
-0.005 |
1 |
5 |
| CH3CCH |
propyne |
rCH |
1.060 |
|
1.055 |
-0.005 |
3 |
4 |
| CH3CH2SH |
ethanethiol |
rCH |
1.092 |
|
1.087 |
-0.005 |
1 |
5 |
| OH |
Hydroxyl radical |
rOH |
0.970 |
|
0.965 |
-0.004 |
1 |
2 |
| HS- |
mercapto anion |
rSH |
1.343 |
|
1.339 |
-0.004 |
1 |
2 |
| H2O |
Water |
rOH |
0.958 |
±0.000 |
0.954 |
-0.004 |
1 |
2 |
| C3H4 |
cyclopropene |
rCH |
1.072 |
|
1.068 |
-0.004 |
2 |
4 |
| SiH3Cl |
chlorosilane |
rSiH |
1.475 |
|
1.471 |
-0.004 |
1 |
3 |
| HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
|
1.311 |
-0.004 |
1 |
2 |
| He2+ |
helium diatomic cation |
rHeHe |
1.081 |
±0.001 |
1.077 |
-0.004 |
1 |
2 |
| PH |
phosphorus monohydride |
rPH |
1.422 |
|
1.419 |
-0.003 |
1 |
2 |
| CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.092 |
|
1.089 |
-0.003 |
1 |
3 |
| LiBr |
Lithium Bromide |
rLiBr |
2.170 |
±0.000 |
2.167 |
-0.003 |
1 |
2 |
| CH3Br |
methyl bromide |
rCH |
1.082 |
±0.001 |
1.079 |
-0.003 |
1 |
3 |
| CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
±0.002 |
1.764 |
-0.003 |
1 |
4 |
| ClF |
Chlorine monofluoride |
rFCl |
1.628 |
±0.000 |
1.626 |
-0.002 |
1 |
2 |
| CH3CHO |
Acetaldehyde |
rCH |
1.086 |
|
1.084 |
-0.002 |
2 |
5 |
| SiH4 |
Silane |
rSiH |
1.480 |
±0.000 |
1.478 |
-0.002 |
1 |
2 |
| CH4 |
Methane |
rCH |
1.087 |
±0.001 |
1.085 |
-0.002 |
1 |
2 |
| C2H3 |
vinyl |
rCH |
1.085 |
|
1.083 |
-0.002 |
2 |
4 |
| CH3NH2 |
methyl amine |
rCH |
1.093 |
±0.000 |
1.092 |
-0.001 |
1 |
3 |
| SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
±0.003 |
1.544 |
-0.001 |
1 |
4 |
| SiH+ |
silicon monohydride cation |
rSiH |
1.504 |
|
1.503 |
-0.001 |
1 |
2 |
| SiH3+ |
Silyl cation |
rSiH |
1.460 |
±0.010 |
1.459 |
-0.001 |
1 |
2 |
| CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.088 |
±0.006 |
1.087 |
-0.001 |
4 |
6 |
| PF2 |
Phosphorus difluoride |
rPF |
1.579 |
|
1.579 |
-0.001 |
1 |
2 |
| C3O2 |
Carbon suboxide |
rC=O |
1.146 |
|
1.146 |
0.000 |
2 |
4 |
| NS |
Mononitrogen monosulfide |
rNS |
1.497 |
±0.000 |
1.498 |
0.001 |
1 |
2 |
| CH2CHCH2CH3 |
1-Butene |
rCC |
1.493 |
|
1.494 |
0.001 |
2 |
3 |
| SiH2F2 |
difluorosilane |
rSiH |
1.462 |
|
1.463 |
0.001 |
1 |
4 |
| LiCl |
lithium chloride |
rLiCl |
2.021 |
±0.000 |
2.024 |
0.003 |
1 |
2 |
| SiF |
silicon monofluoride |
rSiF |
1.604 |
|
1.608 |
0.003 |
1 |
2 |
| LiF |
lithium fluoride |
rLiF |
1.564 |
±0.000 |
1.568 |
0.004 |
1 |
2 |
| Br2 |
Bromine diatomic |
rBrBr |
2.281 |
|
2.286 |
0.005 |
1 |
2 |
| C2H |
Ethynyl radical |
rCH |
1.047 |
|
1.052 |
0.005 |
1 |
3 |
| SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
±0.000 |
2.101 |
0.005 |
1 |
2 |
| OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
±0.004 |
2.066 |
0.007 |
1 |
3 |
| BrCl |
Bromine monochloride |
rClBr |
2.136 |
±0.000 |
2.145 |
0.009 |
1 |
2 |
| S2 |
Sulfur diatomic |
rS=S |
1.889 |
|
1.899 |
0.010 |
1 |
2 |
| SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
|
2.062 |
0.011 |
1 |
2 |
| AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
|
2.308 |
0.013 |
1 |
2 |
| SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
±0.003 |
2.046 |
0.013 |
1 |
4 |
| Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
|
1.906 |
0.014 |
1 |
2 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
±0.000 |
1.626 |
0.015 |
1 |
2 |
| SCl |
sulfur monochloride |
rSCl |
1.975 |
|
1.992 |
0.017 |
1 |
2 |
| C3O2 |
Carbon suboxide |
rC=C |
1.251 |
|
1.268 |
0.017 |
1 |
2 |
| CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
|
1.734 |
0.020 |
1 |
3 |
| PS |
phosphorus sulfide |
rP=S |
1.900 |
|
1.924 |
0.024 |
1 |
2 |
143 molecules.