National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CBS-Q

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.089 -0.441 5 13
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.337 -0.130 1 2
LiO lithium oxide rLiO 1.688   1.611 -0.077 1 2
HNO3 Nitric acid rNO 1.406   1.332 -0.074 1 2
F2 Fluorine diatomic rFF 1.412   1.342 -0.070 1 2
O2+ diatomic oxygen cation rOO 1.116   1.061 -0.055 1 2
O2 Oxygen diatomic rO=O 1.208   1.157 -0.051 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.395 -0.045 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.552 -0.044 2 5
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.084 -0.042 3 7
HClO4 perchloric acid rOCl 1.641 ±0.002 1.600 -0.041 1 3
FO Oxygen monofluoride rFO 1.354   1.314 -0.040 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.289 -0.040 1 4
C3H8O2 1,3-Propanediol rOH 0.980   0.942 -0.038 6 8
C2H2O2 Ethanedial rCH 1.132   1.095 -0.037 1 3
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.788 -0.037 1 2
HS+ sulfur monohydride cation rSH 1.374   1.338 -0.037 1 2
PN Phosphorus mononitride rP#N 1.491   1.454 -0.037 1 2
OCSe Carbonyl selenide rC=O 1.159   1.122 -0.037 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.388 -0.036 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.616 -0.036 1 2
LiOH lithium hydroxide rOH 0.969   0.933 -0.036 1 3
BeO beryllium oxide rBe=O 1.331   1.296 -0.034 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.286 -0.034 1 2
P2 Phosphorus diatomic rP#P 1.893   1.859 -0.034 1 2
NO+ nitric oxide cation rN=O 1.066   1.032 -0.034 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.892 -0.034 1 2
As4 Arsenic tetramer rAsAs 2.435   2.401 -0.034 1 2
BN boron nitride rB=N 1.325   1.292 -0.033 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.122 -0.032 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.661 -0.032 1 2
HOBr Hypobromous acid rBrO 1.834   1.804 -0.030 2 3
C9H8 Indene rCC 1.415 ±0.170 1.386 -0.029 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.578 -0.029 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.669 -0.029 1 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.329 -0.028 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.946 -0.027 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.726 -0.027 1 2
NF nitrogen fluoride rNF 1.317   1.290 -0.027 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.084 -0.027 3 4
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 1.986 -0.026 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.687 -0.026 1 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.140 -0.026 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.091 -0.026 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.471 -0.026 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.266 -0.026 1 2
HClO4 perchloric acid rOH 0.980   0.955 -0.025 3 6
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.390 -0.025 1 2
N3 azide radical rNN 1.181   1.157 -0.024 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.438 -0.024 1 2
HO2 Hydroperoxy radical rOH 0.971   0.947 -0.024 1 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.616 -0.024 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.157 -0.023 1 3
HO2 Hydroperoxy radical rOO 1.331   1.307 -0.023 1 2
SSO Disulfur monoxide rS=O 1.456   1.433 -0.023 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.096 -0.023 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.653 -0.023 1 2
HeH+ Helium hydride cation rHHe 0.790   0.767 -0.023 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.083 -0.022 1 7
SiO Silicon monoxide rSiO 1.510 ±0.000 1.487 -0.022 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.093 -0.022 1 2
CH2CO Ketene rC=O 1.162   1.140 -0.022 2 3
GeO Germanium monoxide rOGe 1.625   1.603 -0.022 1 2
PO Phosphorus monoxide rP=O 1.476   1.454 -0.021 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.294 -0.021 1 2
BO boron monoxide rB=O 1.205   1.184 -0.021 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.994 -0.020 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.232 -0.020 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.152 -0.020 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.505 -0.020 1 3
C4H8O2 Ethyl acetate rCO 1.345   1.325 -0.020 2 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.460 -0.020 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.079 -0.020 1 6
C10H8 Azulene rC:C 1.414   1.395 -0.019 7 9
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.310 -0.019 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.506 -0.019 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.110 -0.019 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.184 -0.019 2 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.000 -0.019 2 6
HBr+ hydrogen bromide cation rHBr 1.448   1.430 -0.018 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.326 -0.018 2 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.453 -0.018 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.011 -0.018 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.874 -0.017 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.352 -0.017 1 5
OH Hydroxyl radical rOH 0.970   0.953 -0.017 1 2
CH3CH2CHO Propanal rCH 1.103   1.086 -0.017 1 6
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.915 -0.017 1 2
SO Sulfur monoxide rS=O 1.481   1.464 -0.017 1 2
SSO Disulfur monoxide rS=S 1.884   1.868 -0.017 2 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.241 -0.017 1 2
Br2 Bromine diatomic rBrBr 2.281   2.265 -0.016 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.161 -0.016 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.926 -0.016 1 2
HOBr Hypobromous acid rOH 0.961   0.945 -0.016 1 2
CH2NH Methanimine rCH 1.103   1.087 -0.016 1 3
H2O Water rOH 0.958 ±0.000 0.942 -0.015 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.538 -0.015 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.335 -0.015 1 4
CH3CH2CHO Propanal rCH 1.115   1.100 -0.015 3 10
C3H4O Cyclopropanone rCC 1.575   1.560 -0.015 3 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.314 -0.015 1 3
CH3CHO Acetaldehyde rCH 1.114   1.099 -0.015 1 4
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.745 -0.014 1 2
NH Imidogen rNH 1.036   1.022 -0.014 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.210 -0.014 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.408 -0.014 5 14
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.682 -0.013 1 3
CH3CH2CHO Propanal rCH 1.105   1.092 -0.013 2 8
C3O2 Carbon suboxide rC=O 1.146   1.133 -0.013 2 4
CF Fluoromethylidyne rCF 1.276   1.263 -0.013 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.078 -0.013 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.616 -0.013 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.904 -0.013 1 2
H2CS Thioformaldehyde rC=S 1.611   1.598 -0.013 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.917 -0.012 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.573 -0.012 1 3
SiH+ silicon monohydride cation rSiH 1.504   1.492 -0.012 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.393 -0.012 2 9
PH phosphorus monohydride rPH 1.422   1.411 -0.012 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.079 -0.012 1 3
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.080 -0.012 2 7
H2 Hydrogen diatomic rHH 0.741   0.730 -0.012 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.078 -0.012 1 3
PO- phosphorus monoxide anion rOP 1.540   1.528 -0.012 1 2
S2 Sulfur diatomic rS=S 1.889   1.878 -0.011 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.080 -0.011 3 9
CN Cyano radical rC#N 1.172   1.161 -0.011 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.396 -0.011 2 3
HS Mercapto radical rSH 1.341   1.330 -0.011 1 2
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
B2H6 Diborane rBH 1.200   1.189 -0.011 1 5
CH2PH Phosphaethene rCH 1.090 ±0.015 1.080 -0.010 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.636 -0.010 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.090 -0.010 3 6
SiH4 Silane rSiH 1.480 ±0.000 1.470 -0.010 1 2
CHONH2 formamide rNH 1.001   0.991 -0.010 3 6
C4H8O2 1,3-Dioxane rCO 1.393   1.384 -0.009 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.405 -0.009 1 2
CH3CCH propyne rCH 1.096   1.087 -0.009 1 5
CH2CO Ketene rCH 1.083   1.073 -0.009 1 4
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.093 -0.009 1 6
CH3NO nitrosomethane rCH 1.094   1.085 -0.009 1 4
CH3CH2CHO Propanal rCH 1.096   1.087 -0.009 1 5
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.266 -0.008 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.588 -0.008 1 3
MgOH magnesium hydroxide rOH 0.940   0.932 -0.008 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.083 -0.008 2 5
C10H8 Azulene rC:C 1.398   1.390 -0.008 1 3
CH3CHS Thioacetaldehyde rCH 1.098   1.090 -0.008 2 6
CH Methylidyne rCH 1.120   1.112 -0.008 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.128 -0.008 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.077 -0.008 1 2
CH4 Methane rCH 1.087 ±0.001 1.079 -0.008 1 2
SiH3Cl chlorosilane rSiH 1.475   1.468 -0.007 1 3
CHONH2 formamide rNH 1.001   0.994 -0.007 3 5
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.092 -0.007 1 6
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.093 -0.007 3 8
SiH3F monofluorosilane rSiH 1.476   1.469 -0.007 1 3
C10H8 Azulene rCH 1.084   1.077 -0.007 4 14
CH3CHS Thioacetaldehyde rCH 1.090   1.083 -0.007 2 5
CH2CHF Ethene, fluoro- rCH 1.082   1.075 -0.007 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.408 -0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.088 -0.006 4 10
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.087 -0.006 4 8
C3H8 Propane rCH 1.096   1.090 -0.006 1 4
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.407 -0.006 1 2
C3H6O Propylene oxide rCC 1.513   1.507 -0.006 2 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.076 -0.006 2 5
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.454 -0.006 1 2
C4H8 cyclobutane rCH 1.093   1.088 -0.006 1 5
C4H10O Propane, 2-methoxy- rCH 1.095   1.089 -0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.090 -0.006 1 5
C10H8 Azulene rCH 1.080   1.074 -0.005 9 17
C3H3NO Oxazole rCH 1.073 ±0.001 1.068 -0.005 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.070 -0.005 2 6
SiH Silylidyne rSiH 1.520   1.515 -0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.087 -0.005 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.070 -0.005 4 7
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.087 -0.005 4 11
CH3NO nitrosomethane rCH 1.092   1.087 -0.005 1 5
C10H8 Azulene rCH 1.083   1.078 -0.005 5 15
CH3CHS Thioacetaldehyde rCH 1.089   1.084 -0.005 1 4
C2H2O2 Ethanedial rCC 1.526   1.521 -0.005 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.086 -0.004 8 10
C4H8 cyclobutane rCH 1.091   1.087 -0.004 1 6
C10H8 Azulene rCH 1.081   1.078 -0.004 1 11
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.921 -0.004 1 4
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.531 -0.004 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.089 -0.003 5 7
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.089 -0.003 3 9
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.092 -0.003 1 2
AlS Aluminum sulfide rAlS 2.029   2.026 -0.003 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.074 -0.003 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.472 -0.003 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.089 -0.003 3 6
BF Boron monofluoride rBF 1.267 ±0.000 1.264 -0.002 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.082 -0.002 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.080 -0.002 1 3
C3H4 cyclopropene rCH 1.088   1.086 -0.002 1 6
C2H3 vinyl rCH 1.085   1.083 -0.002 2 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
MgOH magnesium hydroxide rMgO 1.767   1.765 -0.002 1 2
CH3CHO Acetaldehyde rCH 1.086   1.084 -0.002 2 5
SiH2F2 difluorosilane rSiH 1.462   1.460 -0.002 1 4
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.270 -0.002 1 2
C3H4 cyclopropene rCH 1.072   1.070 -0.002 2 4
C4H8O2 Ethyl acetate rCC 1.508   1.507 -0.001 1 2
BS boron sulfide rBS 1.609   1.608 -0.001 1 2
OH- hydroxide anion rOH 0.964   0.963 -0.001 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.085 -0.001 1 5
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.420 -0.001 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.538 -0.001 1 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.775 -0.001 1 2
HS- mercapto anion rSH 1.343   1.342 -0.001 1 2
C10H8 Azulene rC:C 1.484   1.483 -0.001 7 8
CH3CCH propyne rCH 1.060   1.059 -0.001 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.088 -0.001 4 10
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.777 0.000 1 4
CH2CHF Ethene, fluoro- rCH 1.077   1.077 0.000 2 5
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.530 0.000 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.088 0.000 4 6
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.086 0.000 3 5
C3H7SH 1-Propanethiol rCC 1.529   1.529 0.000 7 10
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.603 0.000 1 3
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.078 0.000 3 8
C4H8O2 Ethyl acetate rCC 1.515   1.516 0.001 5 6
CH3CH2CH2CH3 Butane rCC 1.531   1.532 0.001 1 2
SF Monosulfur monofluoride rSF 1.599   1.600 0.001 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.546 0.001 1 4
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.775 0.001 1 2
BH Boron monohydride rBH 1.232   1.234 0.001 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.856 0.001 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.094 0.001 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.565 0.001 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.989 0.001 1 2
C2H Ethynyl radical rC#C 1.217   1.218 0.002 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.936 0.002 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.087 0.002 1 5
CH3CH2CHO Propanal rCC 1.523   1.526 0.003 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.089 0.003 1 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.160 0.003 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.091 0.003 2 7
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.513 0.003 2 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.770 0.003 1 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.435 0.004 1 2
BH3 boron trihydride rBH 1.190   1.194 0.004 1 2
B2H6 Diborane rBH 1.320   1.324 0.004 1 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.063 0.005 1 3
BeH beryllium monohydride rBeH 1.343   1.348 0.006 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.715 0.006 1 3
PF2 Phosphorus difluoride rPF 1.579   1.586 0.006 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.020 0.007 1 2
C2 Carbon diatomic rC=C 1.243   1.250 0.007 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.061 0.007 1 2
H2Se Hydrogen selenide rSeH 1.460   1.468 0.008 1 2
C10H8 naphthalene rC:C 1.410   1.419 0.009 2 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.599 0.009 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.740 0.009 1 2
C10H8 Azulene rC:C 1.377   1.387 0.009 5 7
SiH3F monofluorosilane rSiF 1.595   1.604 0.009 1 2
GeF Germanium monofluoride rFGe 1.745   1.755 0.010 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.657 0.010 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.485 0.010 1 2
LiOH lithium hydroxide rLiO 1.582   1.592 0.010 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.337 0.010 1 2
GeH germylidene rGeH 1.588   1.598 0.010 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.511 0.011 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.415 0.011 1 4
C3H5 Allyl radical rCH 1.069   1.080 0.011 1 2
SiF silicon monofluoride rSiF 1.604   1.616 0.011 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.666 0.012 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.708 0.012 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.748 0.012 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.665 0.013 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.524 0.013 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.308 0.013 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.749 0.013 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.507 0.014 2 3
C2H Ethynyl radical rCH 1.047   1.061 0.014 1 3
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.367 0.015 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.067 0.016 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.682 0.017 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.532 0.017 1 3
AlC Aluminum carbide rC=Al 1.955   1.973 0.018 1 2
MgH magnesium monohydride rMgH 1.730   1.749 0.019 1 2
C5H8O Cyclopentanone rCC 1.504   1.526 0.022 2 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.619 0.023 1 2
BeCl beryllium monochloride rBeCl 1.797   1.821 0.024 1 2
BeF Beryllium monofluoride rBeF 1.361   1.386 0.025 1 2
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
ZnH+ Zinc, protonated rHZn 1.515   1.540 0.025 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.093 0.026 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.196 0.026 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.914 0.028 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.090 0.029 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.160 0.030 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.744 0.030 1 3
CCl carbon monochloride rCCl 1.649   1.683 0.033 1 2
C3O2 Carbon suboxide rC=C 1.251   1.285 0.034 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.707 0.034 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.397 0.036 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.200 0.036 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.636 0.041 1 2
SiC silicon monocarbide rCSi 1.722   1.767 0.045 1 2
AlN Aluminum nitride rN#Al 1.786   1.833 0.046 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.659 0.049 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.071 0.051 1 2
B2 Boron diatomic rBB 1.590   1.641 0.051 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.135 0.054 1 2
BrO Bromine monoxide rOBr 1.718   1.775 0.058 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.556 0.059 1 2
PS phosphorus sulfide rP=S 1.900   1.960 0.060 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.516 0.068 5 6
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.335 0.071 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.323 0.081 1 2
AlO Aluminum monoxide rAlO 1.618   1.704 0.086 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.166 0.088 1 2
Li2 Lithium diatomic rLiLi 2.673   2.767 0.094 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.400 0.099 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.112 0.109 1 2
NaLi lithium sodium rLiNa 2.889   2.999 0.110 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.709 0.116 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.801 0.146 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.289 0.249 1 3
C4H10O Methyl propyl ether rCH 1.099   1.390 0.291 1 2
328 molecules.