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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 PBEPBE/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.844 -0.745 1 2
Na2 Sodium diatomic rNaNa 3.079   2.400 -0.679 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 1.941 -0.589 1 2
NaLi lithium sodium rLiNa 2.889   2.463 -0.426 1 2
C4H10O Methyl propyl ether rCC 1.530   1.106 -0.424 5 13
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.439 -0.335 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.062 -0.290 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.683 -0.204 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.313 -0.189 1 2
GeO Germanium monoxide rOGe 1.625   1.447 -0.177 1 2
GeH germylidene rGeH 1.588   1.426 -0.162 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.772 -0.154 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 1.860 -0.152 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.215 -0.146 1 2
GeF Germanium monofluoride rFGe 1.745   1.602 -0.144 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.123 -0.119 1 2
LiOH lithium hydroxide rLiO 1.582   1.465 -0.116 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.059 -0.112 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.406 -0.109 1 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.558 -0.107 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.288 -0.104 1 2
As2 Arsenic diatomic rAs#As 2.103   1.999 -0.103 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.463 -0.101 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.556 -0.096 1 2
MgH magnesium monohydride rMgH 1.730   1.647 -0.082 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.944 -0.077 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.666 -0.070 1 2
AlS Aluminum sulfide rAlS 2.029   1.963 -0.066 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.479 -0.056 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.110 -0.054 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.542 -0.053 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.212 -0.053 1 2
As4 Arsenic tetramer rAsAs 2.435   2.387 -0.048 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.035 -0.043 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.666 -0.043 1 3
AlC Aluminum carbide rC=Al 1.955   1.918 -0.037 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.476 -0.035 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.721 -0.032 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.660 -0.032 1 2
B2 Boron diatomic rBB 1.590   1.560 -0.030 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.666 -0.029 1 3
C6H5OCH3 Anisole rCO 1.399   1.372 -0.027 1 7
B2H6 Diborane rBH 1.200   1.173 -0.027 1 5
SiH4 Silane rSiH 1.480 ±0.000 1.453 -0.027 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.104 -0.026 2 7
BeF Beryllium monofluoride rBeF 1.361   1.335 -0.026 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.675 -0.025 1 2
AlN Aluminum nitride rN#Al 1.786   1.762 -0.024 1 2
F2 Fluorine diatomic rFF 1.412   1.388 -0.024 1 2
LiO lithium oxide rLiO 1.688   1.665 -0.023 1 2
SiC silicon monocarbide rCSi 1.722   1.699 -0.022 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.105 -0.021 3 7
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.460 -0.020 1 2
SiH3Cl chlorosilane rSiH 1.475   1.456 -0.019 1 3
AlBr Aluminum monobromide rAlBr 2.295   2.276 -0.018 1 2
BS boron sulfide rBS 1.609   1.591 -0.018 1 2
SiH3F monofluorosilane rSiH 1.476   1.463 -0.013 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.634 -0.013 1 2
P2 Phosphorus diatomic rP#P 1.893   1.880 -0.013 1 2
BeH beryllium monohydride rBeH 1.343   1.330 -0.012 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.103 -0.012 2 6
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.315 -0.012 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.514 -0.011 1 3
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.261 -0.011 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.505 -0.010 4 5
C6H5OCH3 Anisole rCO 1.433   1.423 -0.010 7 8
BH3 boron trihydride rBH 1.190   1.180 -0.010 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.921 -0.008 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.110 -0.007 1 5
D2 Deuterium diatomic rDD 0.742   0.734 -0.007 1 2
H2 Hydrogen diatomic rHH 0.741   0.734 -0.007 1 2
HD Deuterium hydride rDH 0.741   0.734 -0.007 1 2
AlO Aluminum monoxide rAlO 1.618   1.612 -0.006 1 2
SiH Silylidyne rSiH 1.520   1.518 -0.002 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.933 -0.001 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.105 0.000 1 7
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.474 0.001 1 3
C9H8 Indene rCC 1.415 ±0.170 1.416 0.001 1 2
C3H4O Cyclopropanone rCC 1.575   1.578 0.003 3 4
CH3CH2CHO Propanal rCH 1.103   1.106 0.003 1 6
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.657 0.003 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.115 0.004 3 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.479 0.004 1 2
C2H2O2 Ethanedial rCH 1.132   1.137 0.005 1 3
C5H8 Ethenylcyclopropane rCH 1.099   1.104 0.005 1 6
C2H Ethynyl radical rC#C 1.217   1.222 0.005 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.106 0.006 3 6
H2CS Thioformaldehyde rC=S 1.611   1.617 0.006 1 2
BeCl beryllium monochloride rBeCl 1.797   1.804 0.007 1 2
CH3CH2CHO Propanal rCH 1.105   1.112 0.007 2 8
CH3CH2OH Ethanol rCH 1.098   1.106 0.008 1 6
SiH2F2 difluorosilane rSiH 1.462   1.470 0.009 1 4
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.660 0.009 1 2
C2H2 Acetylene rC#C 1.203   1.212 0.009 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.665 0.009 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.380 0.010 1 2
CH3CH2CHO Propanal rCH 1.096   1.106 0.010 1 5
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.741 0.010 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.885 0.010 1 2
C10H8 Azulene rC:C 1.414   1.425 0.011 7 9
C8H8 cubane rCH 1.097   1.108 0.011 1 9
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.106 0.012 4 10
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.103 0.012 3 9
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.549 0.012 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.110 0.012 2 6
H2Se Hydrogen selenide rSeH 1.460   1.472 0.012 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.368 0.013 3 5
CH2NH Methanimine rCH 1.103   1.116 0.013 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.106 0.013 4 8
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.750 0.014 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.106 0.014 4 11
C3H8 Propane rCH 1.096   1.110 0.014 1 4
C4H8 cyclobutane rCH 1.093   1.107 0.014 1 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.412 0.014 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.567 0.014 1 2
CH3NO nitrosomethane rCH 1.094   1.108 0.014 1 4
CH3CCH propyne rCH 1.096   1.110 0.014 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.106 0.014 3 9
C6H6 Fulvene rC=C 1.349 ±0.002 1.363 0.014 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.474 0.014 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.106 0.014 2 7
CH4 Methane rCH 1.087 ±0.001 1.102 0.015 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.106 0.015 2 6
CH2CO Ketene rCH 1.083   1.098 0.015 1 4
C2H5I Ethyl iodide rHC 1.093   1.108 0.015 2 6
BeO beryllium oxide rBe=O 1.331   1.346 0.016 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.106 0.016 2 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.108 0.016 3 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.106 0.016 2 7
C4H8 cyclobutane rCH 1.091   1.107 0.016 1 6
CH3NO nitrosomethane rCH 1.092   1.109 0.017 1 5
ICN Cyanogen iodide rCI 1.992 ±0.000 2.009 0.017 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.106 0.017 4 10
PH phosphorus monohydride rPH 1.422   1.440 0.017 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.422 0.017 2 9
BF Boron monofluoride rBF 1.267 ±0.000 1.284 0.017 1 2
C3H6 Cyclopropane rCH 1.083   1.101 0.018 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.106 0.018 4 6
CH3CH2OH Ethanol rCH 1.088   1.106 0.018 1 5
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.101 0.019 2 5
CH2 Methylene rCH 1.085   1.104 0.019 1 2
CH3NC methyl isocyanide rCH 1.094   1.113 0.019 1 4
CH3CHO Acetaldehyde rCH 1.086   1.105 0.019 2 5
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.945 0.020 1 4
SiH+ silicon monohydride cation rSiH 1.504   1.524 0.020 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.496 0.020 5 6
C10H8 Azulene rC:C 1.398   1.418 0.020 1 3
C10H8 Azulene rCH 1.080   1.100 0.020 9 17
CH3CH2O Ethoxy radical rCH 1.086   1.107 0.021 1 4
C3H4 cyclopropene rCH 1.088   1.109 0.021 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.120 0.021 2 6
CH3CH2O Ethoxy radical rCH 1.085   1.106 0.021 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.518 0.021 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.120 0.021 1 6
C10H8 Azulene rCH 1.084   1.105 0.021 4 14
H2CSe Selenoformaldehyde rHC 1.090   1.112 0.022 1 3
C6H6 Fulvene rCH 1.078 ±0.005 1.100 0.022 3 9
CH2CHF Ethene, fluoro- rCH 1.077   1.099 0.022 2 5
FO Oxygen monofluoride rFO 1.354   1.377 0.022 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.102 0.022 5 11
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.123 0.023 3 8
CH3CH2CHO Propanal rCH 1.115   1.138 0.023 3 10
CH3NH2 methyl amine rCH 1.093 ±0.000 1.116 0.023 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.114 0.023 2 5
CH3CHO Acetaldehyde rCH 1.114   1.138 0.024 1 4
CH2NN diazomethane rCH 1.075   1.099 0.024 1 4
NH2F monofluoroamine rNF 1.433   1.457 0.024 1 2
C2H2 Acetylene rCH 1.063   1.087 0.024 1 3
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.102 0.024 3 8
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.126 0.024 1 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.107 0.025 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.701 0.025 1 2
B2H6 Diborane rBH 1.320   1.345 0.025 1 3
C10H8 naphthalene rC:C 1.410   1.435 0.025 2 3
C2H3 vinyl rCH 1.085   1.110 0.025 2 4
CH3CCH propyne rCH 1.060   1.085 0.025 3 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.561 0.025 1 2
C10H8 Azulene rCH 1.083   1.108 0.026 5 15
C10H8 Azulene rCH 1.081   1.107 0.026 1 11
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.112 0.026 1 5
C3H4 cyclopropene rCH 1.072   1.098 0.026 2 4
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.123 0.027 1 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.112 0.027 2 4
CH3CH2CHO Propanal rCC 1.523   1.551 0.028 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.103 0.028 4 7
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.090 0.028 4 5
BH Boron monohydride rBH 1.232   1.261 0.029 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.114 0.029 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.496 0.029 1 2
C2 Carbon diatomic rC=C 1.243   1.272 0.030 1 2
BO boron monoxide rB=O 1.205   1.234 0.030 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.119 0.030 1 4
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.116 0.030 3 5
CH3CH2CH2CH3 Butane rCC 1.531   1.561 0.030 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.500 0.030 1 3
C3H3NO Oxazole rCH 1.073 ±0.001 1.103 0.030 5 8
CH2O2 Dioxirane rCH 1.090 ±0.002 1.121 0.030 1 2
C3H6 Cyclopropane rCC 1.501   1.531 0.030 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.375 0.031 2 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.446 0.031 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.507 0.032 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.107 0.032 2 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.127 0.032 1 4
CH2NN diazomethane rC=N 1.300   1.332 0.032 1 2
PS phosphorus sulfide rP=S 1.900   1.932 0.032 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.888 0.034 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.384 0.034 1 4
BN boron nitride rB=N 1.325   1.360 0.035 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.123 0.035 2 7
CH2CHF Ethene, fluoro- rCH 1.082   1.117 0.035 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.126 0.036 1 4
HS Mercapto radical rSH 1.341   1.377 0.036 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.588 0.037 3 6
C3H5 Allyl radical rCH 1.069   1.106 0.037 1 2
C10H8 Azulene rC:C 1.377   1.415 0.037 5 7
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.129 0.037 1 3
CH3CH2OH Ethanol rCH 1.086   1.124 0.038 2 8
C4H8O2 Ethyl acetate rCC 1.515   1.553 0.038 5 6
Li2 Lithium diatomic rLiLi 2.673   2.711 0.038 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.215 0.038 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.067 0.039 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.169 0.039 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.565 0.040 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.107 0.041 1 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.294 0.041 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.534 0.041 2 3
HS- mercapto anion rSH 1.343   1.384 0.041 1 2
C2H Ethynyl radical rCH 1.047   1.088 0.042 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.552 0.043 1 2
LiOH lithium hydroxide rOH 0.969   1.012 0.043 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.985 0.043 1 2
C10H8 Azulene rC:C 1.484   1.529 0.045 7 8
C3O2 Carbon suboxide rC=C 1.251   1.296 0.045 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.415 0.045 1 5
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.472 0.046 1 2
PN Phosphorus mononitride rP#N 1.491   1.537 0.047 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.703 0.048 1 2
HS+ sulfur monohydride cation rSH 1.374   1.422 0.048 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.214 0.048 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.127 0.050 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.380 0.051 1 4
CN Cyano radical rC#N 1.172   1.226 0.054 1 2
C2H2O2 Ethanedial rCC 1.526   1.580 0.054 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.215 0.055 2 3
C3H8O2 1,3-Propanediol rOH 0.980   1.035 0.055 6 8
CH3NH2 methyl amine rCN 1.471 ±0.003 1.526 0.055 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.151 0.055 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.073 0.055 2 6
C4H8O2 Ethyl acetate rCC 1.508   1.564 0.056 1 2
SiF silicon monofluoride rSiF 1.604   1.661 0.056 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.260 0.057 2 4
NF nitrogen fluoride rNF 1.317   1.374 0.057 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.489 0.057 1 2
MgOH magnesium hydroxide rMgO 1.767   1.825 0.058 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.142 0.058 1 2
HO2 Hydroperoxy radical rOO 1.331   1.389 0.058 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.178 0.059 1 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.225 0.059 2 3
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.474 0.059 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.569 0.059 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.110 0.059 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.389 0.060 1 2
CH3CH2CHO Propanal rCC 1.509   1.569 0.060 2 3
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.992 0.060 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.411 0.060 1 4
C3H3NO Oxazole rCO 1.357 ±0.003 1.418 0.061 1 2
Br2 Bromine diatomic rBrBr 2.281   2.342 0.061 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.285 0.061 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.153 0.062 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.511 0.063 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.117 0.063 1 2
SiH3F monofluorosilane rSiF 1.595   1.658 0.063 1 2
CF Fluoromethylidyne rCF 1.276   1.340 0.064 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.380 0.064 1 3
NH2CONH2 Urea rNH 0.998   1.062 0.064 4 8
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.475 0.064 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.571 0.066 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.259 0.067 2 4
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.489 0.068 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.083 0.068 1 2
OCSe Carbonyl selenide rC=O 1.159   1.227 0.069 1 2
CH2CO Ketene rC=O 1.162   1.231 0.069 2 3
CH Methylidyne rCH 1.120   1.190 0.070 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.227 0.070 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.837 0.070 1 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.104 0.071 1 4
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.777 0.071 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.724 0.072 1 2
S2 Sulfur diatomic rS=S 1.889   1.962 0.073 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.140 0.073 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.135 0.074 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.246 0.074 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.481 0.074 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.203 0.074 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.664 0.074 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.349 0.075 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.349 0.075 1 2
HClO4 perchloric acid rOH 0.980   1.057 0.077 3 6
HOCl hypochlorous acid rOH 0.973 ±0.002 1.051 0.077 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.788 0.077 1 5
H2O Water rOH 0.958 ±0.000 1.037 0.080 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.048 0.081 1 3
C5H8O Cyclopentanone rCC 1.504   1.585 0.081 2 3
SF Monosulfur monofluoride rSF 1.599   1.681 0.081 1 2
HOBr Hypobromous acid rBrO 1.834   1.916 0.082 2 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.341 0.083 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.412 0.083 1 3
CaOH Calcium monohydroxide rOH 0.930 ±0.007 1.016 0.086 2 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.407 0.086 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.475 0.087 1 4
HOBr Hypobromous acid rOH 0.961   1.048 0.087 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.481 0.088 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 1.006 0.088 1 2
NH Imidogen rNH 1.036   1.125 0.088 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.246 0.089 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 1.006 0.089 1 2
HO2 Hydroperoxy radical rOH 0.971   1.060 0.089 1 3
C3O2 Carbon suboxide rC=O 1.146   1.235 0.089 2 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.307 0.090 2 5
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.552 0.090 1 2
OH Hydroxyl radical rOH 0.970   1.061 0.091 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.851 0.092 1 2
O2 Oxygen diatomic rO=O 1.208   1.301 0.093 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.387 0.095 1 2
CH2NN diazomethane rN=N 1.139   1.234 0.095 2 3
PO Phosphorus monoxide rP=O 1.476   1.571 0.095 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.098 0.096 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.232 0.096 1 2
N2 Nitrogen diatomic rN#N 1.098   1.195 0.098 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.444 0.099 2 3
N3 azide radical rNN 1.181   1.282 0.100 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.926 0.101 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.256 0.102 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.599 0.102 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.742 0.102 1 2
PF2 Phosphorus difluoride rPF 1.579   1.682 0.103 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.553 0.105 5 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.220 0.105 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.652 0.106 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.881 0.106 1 2
MgOH magnesium hydroxide rOH 0.940   1.048 0.108 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.548 0.108 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.085 0.109 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.312 0.110 2 4
PF+ phosphorus monofluoride cation rFP 1.500   1.612 0.112 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.257 0.115 1 3
C5H6 Propellane rCC 1.596 ±0.005 1.713 0.117 2 5
PO- phosphorus monoxide anion rOP 1.540   1.658 0.118 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.132 0.119 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.113 0.119 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.819 0.122 1 3
SCl sulfur monochloride rSCl 1.975   2.098 0.123 1 2
TeO Tellurium monoxide rO=Te 1.825   1.948 0.123 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.438 0.123 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.701 0.124 1 5
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.718 0.124 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.770 0.124 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.758 0.130 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.311 0.131 1 3
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.787 0.131 1 2
SSO Disulfur monoxide rS=S 1.884   2.018 0.134 2 3
SO Sulfur monoxide rS=O 1.481   1.617 0.136 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.899 0.137 1 3
BrO Bromine monoxide rOBr 1.718   1.856 0.138 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.127 0.139 1 2
HNO3 Nitric acid rNO 1.406   1.547 0.141 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.585 0.142 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.840 0.143 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.570 0.146 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.754 0.147 1 2
NO+ nitric oxide cation rN=O 1.066   1.216 0.150 1 2
O2+ diatomic oxygen cation rOO 1.116   1.268 0.152 1 2
CaCl calcium monochloride rClCa 2.437   2.592 0.156 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.220 0.162 1 3
HeH+ Helium hydride cation rHHe 0.790   0.952 0.162 1 2
OH- hydroxide anion rOH 0.964   1.126 0.162 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.698 0.164 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.769 0.173 1 2
SSO Disulfur monoxide rS=O 1.456   1.638 0.182 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.780 0.184 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.801 0.190 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.603 0.190 1 2
IO Iodine monoxide rIO 1.868 ±0.004 2.059 0.191 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.625 0.194 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.944 0.197 1 3
CaC Calcium monocarbide rC#Ca 2.302   2.499 0.197 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.785 0.199 1 3
CuH Copper monohydride rCuH 1.463   1.669 0.206 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.100 0.208 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.927 0.213 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.264 0.224 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.770 0.225 1 4
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.309 0.228 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.200 0.233 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.948 0.235 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.791 0.252 1 5
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 2.037 0.260 1 4
CaO Calcium monoxide rOCa 1.822   2.137 0.315 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.322 0.347 1 2
C4H10O Methyl propyl ether rCH 1.099   1.474 0.375 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.796 0.382 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.996 0.393 1 3
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 2.331 0.396 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.803 0.399 1 4
NH3BF3 Amminetrifluoroboron rBN 1.673   2.123 0.450 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 2.168 0.527 1 3
406 molecules.