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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 B3PW91/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.842 -0.747 1 2
Na2 Sodium diatomic rNaNa 3.079   2.387 -0.692 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.059 -0.471 1 2
C4H10O Methyl propyl ether rCC 1.530   1.100 -0.430 5 13
NaLi lithium sodium rLiNa 2.889   2.474 -0.415 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.433 -0.341 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.035 -0.317 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.672 -0.215 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.314 -0.188 1 2
GeH germylidene rGeH 1.588   1.407 -0.181 1 2
GeO Germanium monoxide rOGe 1.625   1.447 -0.178 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.766 -0.160 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 1.861 -0.151 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.214 -0.146 1 2
GeF Germanium monofluoride rFGe 1.745   1.606 -0.139 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.108 -0.134 1 2
LiOH lithium hydroxide rLiO 1.582   1.455 -0.126 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.445 -0.119 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.055 -0.115 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.540 -0.112 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.558 -0.107 1 2
As2 Arsenic diatomic rAs#As 2.103   1.997 -0.106 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.286 -0.106 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.412 -0.102 1 3
MgH magnesium monohydride rMgH 1.730   1.629 -0.100 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.940 -0.081 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.655 -0.081 1 2
AlS Aluminum sulfide rAlS 2.029   1.953 -0.076 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.531 -0.064 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.016 -0.062 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.475 -0.059 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.106 -0.058 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.209 -0.056 1 2
As4 Arsenic tetramer rAsAs 2.435   2.382 -0.053 1 2
LiO lithium oxide rLiO 1.688   1.639 -0.050 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.660 -0.049 1 3
F2 Fluorine diatomic rFF 1.412   1.368 -0.043 1 2
AlC Aluminum carbide rC=Al 1.955   1.913 -0.042 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.711 -0.042 1 2
CuH Copper monohydride rCuH 1.463   1.421 -0.041 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.651 -0.041 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.470 -0.040 1 2
SiC silicon monocarbide rCSi 1.722   1.683 -0.039 1 2
B2 Boron diatomic rBB 1.590   1.551 -0.039 1 2
C6H5OCH3 Anisole rCO 1.399   1.361 -0.038 1 7
BeF Beryllium monofluoride rBeF 1.361   1.323 -0.038 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.658 -0.037 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.443 -0.037 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.665 -0.035 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.482 -0.034 4 5
B2H6 Diborane rBH 1.200   1.167 -0.033 1 5
C6H6 Fulvene rCH 1.130 ±0.030 1.098 -0.032 2 7
P2 Phosphorus diatomic rP#P 1.893   1.861 -0.032 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.449 -0.031 1 2
BS boron sulfide rBS 1.609   1.579 -0.030 1 2
SiH3Cl chlorosilane rSiH 1.475   1.446 -0.029 1 3
AlN Aluminum nitride rN#Al 1.786   1.758 -0.028 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.099 -0.027 3 7
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.498 -0.027 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.903 -0.026 1 2
SiH3F monofluorosilane rSiH 1.476   1.450 -0.026 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.623 -0.024 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.272 -0.023 1 2
C6H5OCH3 Anisole rCO 1.433   1.411 -0.022 7 8
BeH beryllium monohydride rBeH 1.343   1.321 -0.021 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.096 -0.019 2 6
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.307 -0.019 1 2
BH3 boron trihydride rBH 1.190   1.174 -0.016 1 2
SiH Silylidyne rSiH 1.520   1.504 -0.016 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.103 -0.014 1 5
AlO Aluminum monoxide rAlO 1.618   1.604 -0.014 1 2
D2 Deuterium diatomic rDD 0.742   0.729 -0.013 1 2
H2 Hydrogen diatomic rHH 0.741   0.729 -0.013 1 2
HD Deuterium hydride rDH 0.741   0.729 -0.013 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.260 -0.012 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.642 -0.012 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.923 -0.011 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.464 -0.009 1 3
C3H4O Cyclopropanone rCC 1.575   1.567 -0.008 3 4
C9H8 Indene rCC 1.415 ±0.170 1.407 -0.008 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.648 -0.007 1 2
SiH2F2 difluorosilane rSiH 1.462   1.455 -0.007 1 4
C2H Ethynyl radical rC#C 1.217   1.210 -0.007 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.099 -0.006 1 7
C2H2O2 Ethanedial rCH 1.132   1.126 -0.006 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.469 -0.006 1 2
H2CS Thioformaldehyde rC=S 1.611   1.605 -0.006 1 2
BeO beryllium oxide rBe=O 1.331   1.326 -0.005 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.462 -0.005 1 2
CH3CH2CHO Propanal rCH 1.103   1.099 -0.004 1 6
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.107 -0.004 3 4
C2H2 Acetylene rC#C 1.203   1.200 -0.003 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.649 -0.002 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.654 -0.002 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.097 -0.002 1 6
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.730 -0.001 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.099 -0.001 3 6
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.736 0.000 1 2
CH3CH2CHO Propanal rCH 1.105   1.105 0.000 2 8
C6H6 Fulvene rC=C 1.355 ±0.004 1.355 0.000 3 5
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.554 0.001 1 2
C10H8 Azulene rC:C 1.414   1.415 0.001 7 9
CH3CH2OH Ethanol rCH 1.098   1.099 0.001 1 6
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.876 0.001 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.350 0.002 1 2
H2Se Hydrogen selenide rSeH 1.460   1.463 0.003 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.463 0.003 1 2
BeCl beryllium monochloride rBeCl 1.797   1.800 0.003 1 2
CH3CH2CHO Propanal rCH 1.096   1.099 0.003 1 5
BF Boron monofluoride rBF 1.267 ±0.000 1.271 0.004 1 2
C8H8 cubane rCH 1.097   1.101 0.004 1 9
NH2F monofluoroamine rNF 1.433   1.437 0.005 1 2
PH phosphorus monohydride rPH 1.422   1.427 0.005 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.095 0.005 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.095 0.005 1 4
CH2NH Methanimine rCH 1.103   1.108 0.005 1 3
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.096 0.005 3 9
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.099 0.005 4 10
SiH+ silicon monohydride cation rSiH 1.504   1.509 0.005 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.375 0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.103 0.005 2 6
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.502 0.005 1 2
FO Oxygen monofluoride rFO 1.354   1.360 0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.099 0.006 4 8
ICN Cyanogen iodide rCI 1.992 ±0.000 1.999 0.007 1 2
C3H8 Propane rCH 1.096   1.103 0.007 1 4
C4H8 cyclobutane rCH 1.093   1.100 0.007 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.099 0.007 4 11
CH3CCH propyne rCH 1.096   1.103 0.007 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.099 0.007 3 9
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.099 0.007 2 7
C10H8 Azulene rC:C 1.405 ±0.001 1.412 0.008 2 9
C2H5F fluoroethane rCF 1.398 ±0.007 1.406 0.008 1 3
CH3NO nitrosomethane rCH 1.094   1.102 0.008 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.684 0.008 1 2
CH2CO Ketene rCH 1.083   1.091 0.008 1 4
C2H5I Ethyl iodide rHC 1.093   1.101 0.008 2 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.100 0.009 2 6
CH4 Methane rCH 1.087 ±0.001 1.096 0.009 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.934 0.009 1 4
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.546 0.009 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.101 0.009 3 6
CH3CHS Thioacetaldehyde rCH 1.090   1.099 0.009 2 5
C2H5F fluoroethane rCH 1.090 ±0.007 1.099 0.009 2 7
C4H8 cyclobutane rCH 1.091   1.101 0.010 1 6
CH3NO nitrosomethane rCH 1.092   1.102 0.010 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.099 0.010 4 10
C10H8 Azulene rC:C 1.398   1.409 0.011 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.099 0.011 4 6
C3H6 Cyclopropane rCH 1.083   1.094 0.011 1 4
CH3CH2OH Ethanol rCH 1.088   1.099 0.011 1 5
CH2 Methylene rCH 1.085   1.097 0.012 1 2
CH3NC methyl isocyanide rCH 1.094   1.106 0.012 1 4
CH3CH2CHO Propanal rCH 1.115   1.127 0.012 3 10
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.111 0.012 2 6
CH3CHO Acetaldehyde rCH 1.086   1.098 0.012 2 5
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.094 0.013 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.112 0.013 1 6
CH3CHO Acetaldehyde rCH 1.114   1.127 0.013 1 4
C10H8 Azulene rCH 1.080   1.093 0.013 9 17
C3H4 cyclopropene rCH 1.088   1.102 0.014 1 6
CH3CH2O Ethoxy radical rCH 1.086   1.100 0.014 1 4
C10H8 Azulene rCH 1.084   1.098 0.014 4 14
H2CSe Selenoformaldehyde rHC 1.090   1.104 0.014 1 3
CH3CH2O Ethoxy radical rCH 1.085   1.099 0.014 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.114 0.014 3 8
BH Boron monohydride rBH 1.232   1.247 0.014 1 2
PS phosphorus sulfide rP=S 1.900   1.915 0.015 1 2
BO boron monoxide rB=O 1.205   1.220 0.015 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.491 0.015 5 6
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.118 0.016 1 6
C6H6 Fulvene rCH 1.080 ±0.005 1.096 0.016 5 11
C6H6 Fulvene rCH 1.078 ±0.005 1.094 0.016 3 9
CH3NH2 methyl amine rCH 1.093 ±0.000 1.109 0.016 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.093 0.016 2 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.107 0.016 2 5
C2H3 vinyl rCH 1.085   1.102 0.017 2 4
CH2NN diazomethane rCH 1.075   1.092 0.017 1 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.553 0.017 1 2
C2H2 Acetylene rCH 1.063   1.081 0.017 1 3
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.096 0.018 3 8
C2 Carbon diatomic rC=C 1.243   1.260 0.018 1 2
B2H6 Diborane rBH 1.320   1.338 0.018 1 3
BN boron nitride rB=N 1.325   1.343 0.018 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.114 0.018 1 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.100 0.018 1 3
C10H8 Azulene rCH 1.083   1.101 0.019 5 15
CH3CCH propyne rCH 1.060   1.079 0.019 3 4
C3H4 cyclopropene rCH 1.072   1.091 0.019 2 4
C10H8 Azulene rCH 1.081   1.100 0.019 1 11
C10H8 naphthalene rC:C 1.410   1.429 0.019 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.105 0.019 1 5
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.363 0.019 2 3
CH2NN diazomethane rC=N 1.300   1.319 0.019 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.875 0.020 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.105 0.020 2 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.530 0.020 1 2
C3H6 Cyclopropane rCC 1.501   1.522 0.021 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.110 0.021 1 4
C3H3NO Oxazole rCH 1.075 ±0.001 1.097 0.021 4 7
HBr hydrogen bromide rHBr 1.414 ±0.000 1.436 0.022 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.112 0.022 1 2
CH3CH2CHO Propanal rCC 1.523   1.545 0.022 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.084 0.022 4 5
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.108 0.022 3 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.107 0.022 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.117 0.022 1 4
CH3CH2CH2CH3 Butane rCC 1.531   1.554 0.023 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.201 0.024 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.098 0.024 5 8
HS Mercapto radical rSH 1.341   1.366 0.025 1 2
PN Phosphorus mononitride rP#N 1.491   1.516 0.025 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.113 0.025 2 7
C6H6 Fulvene rCC 1.470 ±0.004 1.496 0.026 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.376 0.026 1 4
C3H3NO Oxazole rCH 1.075 ±0.001 1.101 0.026 2 6
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.578 0.027 3 6
CH2CHF Ethene, fluoro- rCH 1.082   1.109 0.027 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.120 0.028 1 3
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.118 0.028 1 4
Li2 Lithium diatomic rLiLi 2.673   2.701 0.028 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.281 0.028 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.554 0.029 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.504 0.029 1 2
CH3CH2OH Ethanol rCH 1.086   1.115 0.029 2 8
HS- mercapto anion rSH 1.343   1.372 0.029 1 2
C10H8 Azulene rC:C 1.377   1.406 0.029 5 7
C3H5 Allyl radical rCH 1.069   1.099 0.030 1 2
LiOH lithium hydroxide rOH 0.969   1.000 0.031 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.973 0.031 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.197 0.031 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.060 0.032 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.547 0.032 5 6
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.163 0.033 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.403 0.034 1 5
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.100 0.034 1 4
C2H Ethynyl radical rCH 1.047   1.081 0.035 1 3
C3O2 Carbon suboxide rC=C 1.251   1.286 0.035 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.528 0.035 2 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.462 0.036 1 2
HS+ sulfur monohydride cation rSH 1.374   1.410 0.036 1 2
C10H8 Azulene rC:C 1.484   1.520 0.036 7 8
HO2 Hydroperoxy radical rOO 1.331   1.368 0.037 1 2
SiF silicon monofluoride rSiF 1.604   1.643 0.039 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.199 0.039 2 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.510 0.039 1 2
C2H2O2 Ethanedial rCC 1.526   1.566 0.040 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.369 0.040 1 4
CN Cyano radical rC#N 1.172   1.213 0.041 1 2
C3H8O2 1,3-Propanediol rOH 0.980   1.021 0.041 6 8
NF nitrogen fluoride rNF 1.317   1.359 0.042 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.137 0.042 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.060 0.042 2 6
MgOH magnesium hydroxide rMgO 1.767   1.809 0.042 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.120 0.043 1 3
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.975 0.043 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.372 0.043 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.210 0.044 2 3
HCCl Chloromethylene rCH 1.119 ±0.036 1.163 0.045 1 3
C4H8O2 Ethyl acetate rC=O 1.203   1.248 0.045 2 4
Br2 Bromine diatomic rBrBr 2.281   2.326 0.045 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.554 0.046 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.461 0.046 1 2
CF Fluoromethylidyne rCF 1.276   1.323 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 2.479 0.047 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.131 0.047 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.272 0.048 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.558 0.048 2 3
HSSSH trisulfane rSS 2.054 ±0.000 2.103 0.049 1 2
CH3CH2CHO Propanal rCC 1.509   1.558 0.049 2 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.401 0.050 1 4
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.757 0.051 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.102 0.051 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.462 0.051 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.500 0.051 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.143 0.052 1 2
NH2CONH2 Urea rNH 0.998   1.050 0.052 4 8
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.369 0.053 1 3
OCSe Carbonyl selenide rC=O 1.159   1.212 0.053 1 2
S2 Sulfur diatomic rS=S 1.889   1.943 0.054 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.765 0.054 1 5
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.644 0.054 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.069 0.054 1 2
SiH3F monofluorosilane rSiF 1.595   1.649 0.055 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.212 0.055 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.247 0.055 2 4
CH2CO Ketene rC=O 1.162   1.217 0.055 2 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.561 0.056 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.708 0.056 1 2
CH Methylidyne rCH 1.120   1.176 0.057 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.478 0.057 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.187 0.058 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.826 0.059 1 4
HOBr Hypobromous acid rBrO 1.834   1.893 0.059 2 3
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.467 0.060 2 3
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.233 0.062 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.095 0.062 1 4
HClO4 perchloric acid rOH 0.980   1.042 0.062 3 6
NO- nitric oxide anion rN=O 1.258 ±0.010 1.321 0.063 1 2
SF Monosulfur monofluoride rSF 1.599   1.662 0.063 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 1.036 0.063 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.130 0.063 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.339 0.065 1 2
H2O Water rOH 0.958 ±0.000 1.023 0.065 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.127 0.066 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.033 0.066 1 3
C5H8O Cyclopentanone rCC 1.504   1.572 0.068 2 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.829 0.070 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.532 0.070 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.399 0.070 1 3
O2 Oxygen diatomic rO=O 1.208   1.278 0.071 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.465 0.072 1 2
PO Phosphorus monoxide rP=O 1.476   1.548 0.072 1 2
HOBr Hypobromous acid rOH 0.961   1.034 0.073 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.230 0.073 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 1.003 0.073 2 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.461 0.073 1 4
C3O2 Carbon suboxide rC=O 1.146   1.219 0.073 2 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.991 0.074 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.291 0.074 2 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.991 0.074 1 2
HO2 Hydroperoxy radical rOH 0.971   1.046 0.075 1 3
NH Imidogen rNH 1.036   1.112 0.076 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.396 0.076 1 2
OH Hydroxyl radical rOH 0.970   1.047 0.077 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.080 0.078 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.718 0.078 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.424 0.079 2 3
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.904 0.079 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.215 0.079 1 2
CH2NN diazomethane rN=N 1.139   1.219 0.080 2 3
N2 Nitrogen diatomic rN#N 1.098   1.179 0.081 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.236 0.082 1 2
PF2 Phosphorus difluoride rPF 1.579   1.662 0.083 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.580 0.083 1 2
N3 azide radical rNN 1.181   1.265 0.084 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.524 0.084 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.377 0.085 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.634 0.088 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.204 0.088 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.589 0.089 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.067 0.091 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.086 0.092 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.294 0.092 2 4
MgOH magnesium hydroxide rOH 0.940   1.033 0.093 1 3
PO- phosphorus monoxide anion rOP 1.540   1.634 0.094 1 2
TeO Tellurium monoxide rO=Te 1.825   1.920 0.095 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.742 0.096 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.692 0.096 2 5
HOCl hypochlorous acid rClO 1.697 ±0.001 1.796 0.098 1 3
HNO3 Nitric acid rNO 1.406   1.505 0.099 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.874 0.099 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.547 0.099 5 6
N2O3 Dinitrogen trioxide rN=O 1.142   1.241 0.099 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.678 0.101 1 5
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.115 0.102 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.760 0.104 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.736 0.108 1 2
SSO Disulfur monoxide rS=S 1.884   1.994 0.110 2 3
SCl sulfur monochloride rSCl 1.975   2.086 0.111 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.874 0.112 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.427 0.112 1 2
SO Sulfur monoxide rS=O 1.481   1.594 0.112 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.711 0.118 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.298 0.118 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.544 0.120 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.109 0.121 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.565 0.122 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.730 0.123 1 2
O2+ diatomic oxygen cation rOO 1.116   1.241 0.125 1 2
BrO Bromine monoxide rOBr 1.718   1.843 0.125 1 2
NO+ nitric oxide cation rN=O 1.066   1.193 0.127 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.823 0.127 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.195 0.137 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.673 0.139 1 2
OH- hydroxide anion rOH 0.964   1.106 0.142 1 2
CaCl calcium monochloride rClCa 2.437   2.584 0.147 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.750 0.154 1 3
HeH+ Helium hydride cation rHHe 0.790   0.946 0.156 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.756 0.160 1 2
SSO Disulfur monoxide rS=O 1.456   1.620 0.164 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.911 0.164 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.751 0.166 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.586 0.173 1 2
IO Iodine monoxide rIO 1.868 ±0.004 2.046 0.178 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.791 0.180 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.261 0.181 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.898 0.185 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   2.077 0.185 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.902 0.188 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.623 0.192 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.742 0.197 1 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.976 0.199 1 4
CaC Calcium monocarbide rC#Ca 2.302   2.501 0.199 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.253 0.213 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.757 0.218 1 5
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.197 0.230 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.264 0.289 1 2
CaO Calcium monoxide rOCa 1.822   2.139 0.316 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 2.254 0.319 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.932 0.329 1 3
C4H10O Methyl propyl ether rCH 1.099   1.461 0.362 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   2.047 0.374 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.790 0.376 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.793 0.389 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 2.086 0.445 1 3
407 molecules.