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Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2=FULL/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.831 -0.758 1 2
Na2 Sodium diatomic rNaNa 3.079   2.360 -0.718 1 2
NaLi lithium sodium rLiNa 2.889   2.462 -0.427 1 2
C4H10O Methyl propyl ether rCC 1.530   1.103 -0.427 5 13
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.108 -0.422 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.438 -0.336 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.036 -0.316 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.655 -0.231 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.734 -0.192 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.316 -0.186 1 2
LiOH lithium hydroxide rLiO 1.582   1.442 -0.139 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.437 -0.127 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.526 -0.126 1 2
MgH magnesium monohydride rMgH 1.730   1.604 -0.125 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.238 -0.122 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.048 -0.122 1 2
GeH germylidene rGeH 1.588   1.473 -0.115 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.278 -0.114 1 2
LiO lithium oxide rLiO 1.688   1.583 -0.105 1 2
MgOH magnesium hydroxide rMgO 1.767   1.669 -0.098 1 2
GeF Germanium monofluoride rFGe 1.745   1.649 -0.096 1 2
AlS Aluminum sulfide rAlS 2.029   1.937 -0.092 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.646 -0.090 1 2
GeO Germanium monoxide rOGe 1.625   1.537 -0.088 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 1.927 -0.085 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.582 -0.084 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.163 -0.079 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.445 -0.070 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.527 -0.068 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.955 -0.066 1 2
F2 Fluorine diatomic rFF 1.412   1.348 -0.064 1 2
B2 Boron diatomic rBB 1.590   1.535 -0.055 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.481 -0.054 1 2
C2H Ethynyl radical rC#C 1.217   1.163 -0.054 1 2
BS boron sulfide rBS 1.609   1.556 -0.054 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.432 -0.048 1 2
BeF Beryllium monofluoride rBeF 1.361   1.314 -0.047 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.435 -0.044 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.482 -0.043 1 3
SbH3 Stibine rSbH 1.700 ±0.000 1.660 -0.040 1 2
AlC Aluminum carbide rC=Al 1.955   1.915 -0.040 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.039 -0.039 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.226 -0.038 1 2
SiH3F monofluorosilane rSiH 1.476   1.438 -0.038 1 3
SiH3Cl chlorosilane rSiH 1.475   1.437 -0.037 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.474 -0.037 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.619 -0.035 1 2
SiH Silylidyne rSiH 1.520   1.488 -0.032 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.677 -0.032 1 3
B2H6 Diborane rBH 1.200   1.169 -0.031 1 5
C6H6 Fulvene rCH 1.130 ±0.030 1.101 -0.029 2 7
BeH beryllium monohydride rBeH 1.343   1.316 -0.027 1 2
AlN Aluminum nitride rN#Al 1.786   1.759 -0.027 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.489 -0.026 4 5
NO Nitric oxide rN=O 1.154 ±0.000 1.130 -0.024 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.103 -0.023 3 7
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.304 -0.023 1 2
SiH2F2 difluorosilane rSiH 1.462   1.439 -0.022 1 4
BN boron nitride rB=N 1.325   1.304 -0.021 1 2
SiC silicon monocarbide rCSi 1.722   1.701 -0.021 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.629 -0.018 1 2
H2 Hydrogen diatomic rHH 0.741   0.724 -0.018 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.449 -0.018 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.277 -0.017 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.912 -0.017 1 2
BH3 boron trihydride rBH 1.190   1.174 -0.016 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.251 -0.016 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.678 -0.014 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.459 -0.014 1 3
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.101 -0.014 2 6
CN Cyano radical rC#N 1.172   1.158 -0.014 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.490 -0.014 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.740 -0.013 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.683 -0.012 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.463 -0.012 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.644 -0.012 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.640 -0.011 1 2
As4 Arsenic tetramer rAsAs 2.435   2.424 -0.011 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.720 -0.011 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.107 -0.010 1 5
NH2F monofluoroamine rNF 1.433   1.423 -0.010 1 2
PH phosphorus monohydride rPH 1.422   1.413 -0.009 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.451 -0.009 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.926 -0.008 1 2
C2H2O2 Ethanedial rCH 1.132   1.124 -0.008 1 3
AlO Aluminum monoxide rAlO 1.618   1.612 -0.006 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.158 -0.006 1 2
C3H4O Cyclopropanone rCC 1.575   1.570 -0.005 3 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.732 -0.004 1 2
H2Se Hydrogen selenide rSeH 1.460   1.457 -0.003 1 2
BeCl beryllium monochloride rBeCl 1.797   1.794 -0.003 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.103 -0.002 1 7
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.109 -0.002 3 4
BO boron monoxide rB=O 1.205   1.203 -0.001 1 2
BH Boron monohydride rBH 1.232   1.232 0.000 1 2
CH3CH2CHO Propanal rCH 1.103   1.103 0.000 1 6
C5H8 Ethenylcyclopropane rCH 1.099   1.101 0.002 1 6
As2 Arsenic diatomic rAs#As 2.103   2.105 0.002 1 2
CH3CH2CHO Propanal rCH 1.105   1.108 0.003 2 8
C9H8 Indene rCC 1.415 ±0.170 1.418 0.003 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.276 0.004 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.879 0.004 1 2
CH3CH2OH Ethanol rCH 1.098   1.103 0.005 1 6
CH2NH Methanimine rCH 1.103   1.108 0.005 1 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.404 0.006 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.107 0.007 3 6
CH3CH2CHO Propanal rCH 1.096   1.103 0.007 1 5
CH3CHS Thioacetaldehyde rCH 1.098   1.106 0.008 2 6
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.099 0.008 3 9
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.352 0.008 2 3
C8H8 cubane rCH 1.097   1.106 0.009 1 9
CH2CO Ketene rCH 1.083   1.091 0.009 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.103 0.009 4 10
CH3CCH propyne rCH 1.096   1.105 0.009 1 5
CH2PH Phosphaethene rCH 1.090 ±0.015 1.099 0.009 1 3
CH2 Methylene rCH 1.085   1.095 0.010 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.100 0.010 1 4
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.102 0.010 2 7
CH3CH2CHO Propanal rCH 1.115   1.125 0.010 3 10
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.103 0.010 4 8
C3H8 Propane rCH 1.096   1.106 0.010 1 4
CH3CHO Acetaldehyde rCH 1.114   1.124 0.010 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.103 0.011 4 11
C6H6 Fulvene rC=C 1.355 ±0.004 1.366 0.011 3 5
C2H5I Ethyl iodide rHC 1.093   1.105 0.012 2 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.103 0.012 2 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.104 0.012 3 6
CH4 Methane rCH 1.087 ±0.001 1.099 0.012 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.361 0.012 1 2
CH3NO nitrosomethane rCH 1.094   1.106 0.012 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.103 0.013 2 7
HBr hydrogen bromide rHBr 1.414 ±0.000 1.427 0.013 1 2
CH3NO nitrosomethane rCH 1.092   1.105 0.013 1 5
BF3 Borane, trifluoro- rBF 1.307   1.320 0.013 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.566 0.013 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.938 0.013 1 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.384 0.014 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.104 0.014 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.103 0.014 4 10
SiF silicon monofluoride rSiF 1.604   1.619 0.014 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.113 0.014 2 6
CH3NC methyl isocyanide rCH 1.094   1.108 0.014 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.113 0.014 1 6
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.102 0.014 4 6
C3H6 Cyclopropane rCH 1.083   1.098 0.015 1 4
CH3CH2OH Ethanol rCH 1.088   1.103 0.015 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.107 0.015 3 9
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.097 0.015 2 5
C4H8 cyclobutane rCH 1.093   1.109 0.015 1 5
C2H2 Acetylene rC#C 1.203   1.218 0.016 1 2
C10H8 Azulene rC:C 1.414   1.430 0.016 7 9
C2H3 vinyl rCH 1.085   1.101 0.016 2 4
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.118 0.016 1 6
C3H4 cyclopropene rCH 1.088   1.104 0.016 1 6
B2H6 Diborane rBH 1.320   1.336 0.016 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.116 0.016 3 8
CH3CHO Acetaldehyde rCH 1.086   1.103 0.017 2 5
CH3CH2O Ethoxy radical rCH 1.086   1.103 0.017 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.514 0.017 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.108 0.017 1 3
C2H2 Acetylene rCH 1.063   1.081 0.017 1 3
H2CS Thioformaldehyde rC=S 1.611   1.628 0.018 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.103 0.018 1 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.111 0.018 1 3
C4H8 cyclobutane rCH 1.091   1.109 0.018 1 6
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.556 0.019 1 2
HS+ sulfur monohydride cation rSH 1.374   1.393 0.019 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.099 0.019 5 11
CH2CHF Ethene, fluoro- rCH 1.077   1.096 0.019 2 5
CH3CCH propyne rCH 1.060   1.080 0.020 3 4
HS- mercapto anion rSH 1.343   1.363 0.020 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.098 0.020 3 9
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.116 0.020 1 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.111 0.020 2 5
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.098 0.020 3 8
C10H8 Azulene rCH 1.080   1.100 0.021 9 17
C3H4 cyclopropene rCH 1.072   1.093 0.021 2 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.083 0.021 4 5
HS Mercapto radical rSH 1.341   1.362 0.021 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.676 0.021 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.112 0.022 1 2
C10H8 Azulene rCH 1.084   1.106 0.022 4 14
C2H5F fluoroethane rCH 1.095 ±0.007 1.117 0.022 1 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.105 0.022 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.108 0.022 1 5
Li2 Lithium diatomic rLiLi 2.673   2.696 0.023 1 2
C6H5OCH3 Anisole rCO 1.399   1.422 0.023 1 7
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.108 0.023 2 4
C3H3NO Oxazole rCH 1.075 ±0.001 1.099 0.024 4 7
CH3CHS Thioacetaldehyde rCH 1.089   1.113 0.024 1 4
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.735 0.024 1 5
C10H8 Azulene rC:C 1.405 ±0.001 1.429 0.024 2 9
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.111 0.025 3 5
CH3CH2O Ethoxy radical rCH 1.088   1.113 0.025 2 7
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.881 0.026 1 2
C10H8 Azulene rCH 1.081   1.108 0.026 1 11
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.111 0.026 1 2
C10H8 Azulene rCH 1.083   1.109 0.026 5 15
CF Fluoromethylidyne rCF 1.276   1.303 0.027 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.100 0.027 5 8
CH2CHF Ethene, fluoro- rCH 1.082   1.109 0.027 1 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.563 0.027 1 2
C10H8 Azulene rC:C 1.398   1.425 0.027 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.120 0.028 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.618 0.028 1 2
C3H6 Cyclopropane rCC 1.501   1.529 0.028 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.704 0.028 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.103 0.028 2 6
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.378 0.028 1 4
HF+ hydrogen fluoride cation rHF 1.014   1.043 0.028 1 2
PS phosphorus sulfide rP=S 1.900   1.928 0.028 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.119 0.029 1 4
C6H5OCH3 Anisole rCO 1.433   1.462 0.029 7 8
CH3CH2OH Ethanol rCH 1.086   1.116 0.030 2 8
Br2 Bromine diatomic rBrBr 2.281   2.311 0.030 1 2
CH2NN diazomethane rCH 1.075   1.106 0.031 1 4
LiOH lithium hydroxide rOH 0.969   1.000 0.031 1 3
TeO Tellurium monoxide rO=Te 1.825   1.857 0.032 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.127 0.032 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.060 0.032 1 2
C2 Carbon diatomic rC=C 1.243   1.274 0.032 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.738 0.032 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.162 0.032 1 2
CuH Copper monohydride rCuH 1.463   1.495 0.032 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.024 0.032 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.563 0.032 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.585 0.034 3 6
CH3CH2CHO Propanal rCC 1.523   1.557 0.034 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.510 0.034 5 6
C3H8O2 1,3-Propanediol rOH 0.980   1.014 0.034 6 8
C3H3NO Oxazole rCO 1.370 ±0.002 1.404 0.035 1 5
HCCl Chloromethylene rCH 1.119 ±0.036 1.154 0.035 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.484 0.035 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.968 0.036 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.978 0.036 1 2
C3H5 Allyl radical rCH 1.069   1.106 0.037 1 2
C2H Ethynyl radical rCH 1.047   1.085 0.038 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.368 0.039 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.155 0.039 1 2
C10H8 naphthalene rC:C 1.410   1.450 0.040 2 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.117 0.040 1 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.461 0.040 1 2
C3O2 Carbon suboxide rC=C 1.251   1.291 0.040 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.510 0.040 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.550 0.040 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.107 0.041 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.059 0.041 2 6
C5H6 Propellane rCC 1.525 ±0.002 1.566 0.041 1 2
HO2 Hydroperoxy radical rOO 1.331   1.372 0.041 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.294 0.042 1 2
BeO beryllium oxide rBe=O 1.331   1.373 0.042 1 2
SiH3F monofluorosilane rSiF 1.595   1.637 0.042 1 2
CH Methylidyne rCH 1.120   1.162 0.042 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.559 0.044 5 6
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.128 0.044 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.519 0.044 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.098 0.044 1 2
C10H8 Azulene rC:C 1.377   1.421 0.044 5 7
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.460 0.045 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.303 0.045 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.516 0.045 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.396 0.045 1 4
SeO Selenium monoxide rSeO 1.639 ±0.001 1.685 0.045 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.375 0.046 1 2
C2H2O2 Ethanedial rCC 1.526   1.572 0.046 1 2
HOBr Hypobromous acid rBrO 1.834   1.880 0.046 2 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.138 0.047 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.097 0.047 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.404 0.047 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.480 0.048 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.541 0.048 2 3
SF Monosulfur monofluoride rSF 1.599   1.648 0.048 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.226 0.049 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.460 0.049 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.477 0.051 1 2
P2 Phosphorus diatomic rP#P 1.893   1.945 0.052 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.811 0.052 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.368 0.052 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.328 0.053 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.257 0.054 2 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.087 0.054 1 4
C4H8O2 Ethyl acetate rCC 1.508   1.563 0.055 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.221 0.055 2 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.221 0.055 1 2
H2O Water rOH 0.958 ±0.000 1.014 0.056 1 2
NH2CONH2 Urea rNH 0.998   1.054 0.056 4 8
HOCl hypochlorous acid rOH 0.973 ±0.002 1.029 0.056 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.567 0.057 2 3
C10H8 Azulene rC:C 1.484   1.541 0.057 7 8
MgOH magnesium hydroxide rOH 0.940   0.997 0.057 1 3
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.464 0.057 2 3
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.124 0.057 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.975 0.058 1 2
CH3CH2CHO Propanal rCC 1.509   1.567 0.058 2 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.975 0.058 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.827 0.060 1 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.285 0.061 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.381 0.061 1 2
CH2CO Ketene rC=O 1.162   1.223 0.061 2 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.390 0.062 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.567 0.062 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.064 0.062 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.029 0.062 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.563 0.063 1 2
OH Hydroxyl radical rOH 0.970   1.032 0.063 1 2
PF2 Phosphorus difluoride rPF 1.579   1.642 0.063 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.356 0.064 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.221 0.064 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.200 0.064 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.126 0.064 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.257 0.065 2 4
OCSe Carbonyl selenide rC=O 1.159   1.224 0.065 1 2
HO2 Hydroperoxy radical rOH 0.971   1.036 0.065 1 3
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.223 0.066 1 2
HOBr Hypobromous acid rOH 0.961   1.028 0.067 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.998 0.068 2 3
CH2NN diazomethane rN=N 1.139   1.208 0.069 2 3
C4H8O2 1,3-Dioxane rCO 1.393   1.462 0.069 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.198 0.070 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.232 0.072 2 3
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.244 0.072 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.048 0.072 1 2
N3 azide radical rNN 1.181   1.254 0.073 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.719 0.073 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.730 0.074 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.651 0.074 1 5
CH2O2 Dioxirane rCO 1.388 ±0.004 1.462 0.074 1 4
S2 Sulfur diatomic rS=S 1.889   1.964 0.075 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.728 0.076 1 2
C5H8O Cyclopentanone rCC 1.504   1.580 0.076 2 3
C4H8O2 Ethyl acetate rCO 1.345   1.421 0.076 2 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.624 0.078 1 2
PO- phosphorus monoxide anion rOP 1.540   1.621 0.081 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.524 0.081 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.077 0.083 1 2
C3O2 Carbon suboxide rC=O 1.146   1.230 0.084 2 4
PO Phosphorus monoxide rP=O 1.476   1.560 0.084 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.785 0.088 1 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.551 0.089 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.852 0.090 1 3
HNO3 Nitric acid rNO 1.406   1.496 0.090 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.719 0.091 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.407 0.093 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.590 0.093 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.310 0.093 2 5
IF Iodine monofluoride rFI 1.910   2.003 0.094 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.107 0.094 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.179 0.099 1 2
BrO Bromine monoxide rOBr 1.718   1.817 0.099 1 2
O2 Oxygen diatomic rO=O 1.208   1.308 0.100 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.880 0.104 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.093 0.106 1 2
SCl sulfur monochloride rSCl 1.975   2.081 0.106 1 2
SO Sulfur monoxide rS=O 1.481   1.588 0.107 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.643 0.109 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.559 0.111 5 6
CH2NN diazomethane rC=N 1.300   1.412 0.112 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.315 0.113 2 4
HCCl Chloromethylene rCCl 1.696 ±0.003 1.811 0.115 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.719 0.123 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.719 0.125 1 2
PN Phosphorus mononitride rP#N 1.491   1.618 0.127 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.309 0.129 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.906 0.129 1 4
OH- hydroxide anion rOH 0.964   1.093 0.129 1 2
HeH+ Helium hydride cation rHHe 0.790   0.919 0.130 1 2
N2 Nitrogen diatomic rN#N 1.098   1.228 0.131 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.878 0.131 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.545 0.133 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.742 0.135 1 2
CCl carbon monochloride rCCl 1.649   1.786 0.137 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.733 0.137 1 3
IO Iodine monoxide rIO 1.868 ±0.004 2.006 0.138 1 2
SSO Disulfur monoxide rS=S 1.884   2.026 0.141 2 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.205 0.147 1 3
FO Oxygen monofluoride rFO 1.354   1.501 0.147 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.746 0.150 2 5
CaCl calcium monochloride rClCa 2.437   2.588 0.151 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.295 0.153 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.746 0.160 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.778 0.167 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.719 0.174 1 4
CFCl chlorofluoromethylene rCCl 1.714   1.889 0.175 1 3
SSO Disulfur monoxide rS=O 1.456   1.632 0.176 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 2.018 0.193 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.733 0.194 1 5
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.242 0.202 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   2.094 0.203 1 2
NO+ nitric oxide cation rN=O 1.066   1.284 0.218 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.527 0.225 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.667 0.227 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.664 0.233 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.699 0.275 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.997 0.324 1 2
C4H10O Methyl propyl ether rCH 1.099   1.460 0.361 1 2
CaO Calcium monoxide rOCa 1.822   2.276 0.454 1 2
396 molecules.