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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/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.276 -0.803 1 2
C4H10O Methyl propyl ether rCC 1.530   1.105 -0.425 5 13
NaF sodium fluoride rNaF 1.926 ±0.000 1.841 -0.085 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.431 -0.071 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.739 -0.036 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.094 -0.036 2 7
LiOH lithium hydroxide rLiO 1.582   1.547 -0.034 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.537 -0.026 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.100 -0.026 3 7
KF Potassium Fluoride rKF 2.171 ±0.000 2.147 -0.024 1 2
C2H2O2 Ethanedial rCH 1.132   1.116 -0.016 1 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.722 -0.014 1 2
C7H16 heptane rCH 1.121 ±0.007 1.109 -0.012 1 8
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.536 -0.010 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.108 -0.009 1 5
AlBr Aluminum monobromide rAlBr 2.295   2.286 -0.009 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.107 -0.008 2 6
C9H8 Indene rCC 1.415 ±0.170 1.407 -0.008 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.163 -0.007 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.257 -0.007 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.098 -0.007 1 7
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.104 -0.007 3 4
C5H8 Ethenylcyclopropane rCH 1.099   1.094 -0.005 1 6
C6H5OCH3 Anisole rCO 1.399   1.395 -0.004 1 7
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.357 -0.003 1 2
C8H8 cubane rCH 1.097   1.095 -0.002 1 9
B2H6 Diborane rBH 1.200   1.200 0.000 1 5
CH3CH2CHO Propanal rCH 1.103   1.103 0.000 1 6
C2H2O2 Ethanedial rCC 1.526   1.527 0.001 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.274 0.002 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.323 0.002 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.478 0.003 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.352 0.004 1 2
C2H Ethynyl radical rC#C 1.217   1.220 0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.096 0.004 2 7
C10H8 Azulene rC:C 1.414   1.418 0.004 7 9
CH3CH2OH Ethanol rCH 1.098   1.102 0.004 1 6
HS+ sulfur monohydride cation rSH 1.374   1.379 0.005 1 2
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
CH2NN diazomethane rC=N 1.300   1.305 0.005 1 2
LiO lithium oxide rLiO 1.688   1.693 0.005 1 2
CH2 Methylene rCH 1.085   1.090 0.005 1 2
CH3CH2CHO Propanal rCH 1.105   1.110 0.005 2 8
CH3NO nitrosomethane rCH 1.094   1.100 0.006 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.096 0.006 1 3
CH3CH2CHO Propanal rCH 1.096   1.102 0.006 1 5
CH3CH2CHO Propanal rCH 1.115   1.121 0.006 3 10
CH2O2 Dioxirane rCH 1.090 ±0.002 1.097 0.007 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.781 0.007 1 2
C10H8 Azulene rC:C 1.398   1.405 0.007 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.949 0.007 1 2
C6H12 Cyclohexane rCH 1.101   1.109 0.007 1 7
C3H3NO Oxazole rCH 1.075 ±0.001 1.082 0.007 2 6
CH3CHO Acetaldehyde rCH 1.114   1.122 0.008 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.098 0.008 1 4
Br2 Bromine diatomic rBrBr 2.281   2.289 0.008 1 2
C2H2 Acetylene rCH 1.063   1.071 0.008 1 3
C3H3NO Oxazole rCH 1.073 ±0.001 1.081 0.008 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.083 0.008 4 7
H2CSe Selenoformaldehyde rHC 1.090   1.099 0.008 1 3
CH2CO Ketene rCH 1.083   1.091 0.008 1 4
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.337 0.008 1 2
As4 Arsenic tetramer rAsAs 2.435   2.443 0.008 1 2
B2H6 Diborane rBH 1.320   1.328 0.008 1 3
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.090 0.009 2 5
CH3NC methyl isocyanide rCH 1.094   1.103 0.009 1 4
C3H4 cyclopropene rCH 1.072   1.081 0.009 2 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.100 0.009 1 2
C3H6 Cyclopropane rCH 1.083   1.092 0.009 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.071 0.009 4 5
C6H6 Fulvene rCH 1.080 ±0.005 1.089 0.009 5 11
C10H8 Azulene rCH 1.080   1.089 0.009 9 17
C3H4 cyclopropene rCH 1.088   1.097 0.009 1 6
C4H8 cyclobutane rCH 1.093   1.103 0.009 1 5
C4H8 cyclobutane rCH 1.091   1.100 0.009 1 6
CH3CCH propyne rCH 1.096   1.106 0.010 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.104 0.010 4 10
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.103 0.010 4 8
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.490 0.010 1 2
CH3CCH propyne rCH 1.060   1.070 0.010 3 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.100 0.010 1 4
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.363 0.010 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.088 0.010 3 9
HNCNH diiminomethane rC=N 1.224 ±0.001 1.234 0.010 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.100 0.010 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.102 0.010 4 11
C2H2+ acetylene cation rCH 1.077 ±0.005 1.087 0.011 1 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.303 0.011 1 2
C3H8 Propane rCH 1.096   1.107 0.011 1 4
C4H8O2 Ethyl acetate rCC 1.508   1.519 0.011 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.109 0.011 2 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.102 0.011 2 5
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.665 0.011 1 2
CH3CH2CHO Propanal rCC 1.509   1.521 0.012 2 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.097 0.012 1 2
C10H8 Azulene rCH 1.084   1.096 0.012 4 14
C6H6 Fulvene rC=C 1.355 ±0.004 1.367 0.012 3 5
C2H2 Acetylene rC#C 1.203   1.214 0.012 1 2
CH3NO nitrosomethane rCH 1.092   1.104 0.012 1 5
H2 Hydrogen diatomic rHH 0.741   0.753 0.012 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.094 0.012 1 4
KBr Potassium Bromide rKBr 2.821 ±0.000 2.833 0.012 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.438 0.012 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.527 0.012 5 6
D2 Deuterium diatomic rDD 0.742   0.754 0.012 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.103 0.012 2 6
CH2NN diazomethane rCH 1.075   1.087 0.012 1 4
HD Deuterium hydride rDH 0.741   0.754 0.012 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.102 0.012 2 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.108 0.013 1 4
C7H16 heptane rCC 1.534   1.547 0.013 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.113 0.013 3 8
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.112 0.013 1 6
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.265 0.013 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.112 0.013 2 6
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.115 0.013 1 6
C6H12 Cyclohexane rCH 1.093   1.106 0.013 1 13
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.945 0.013 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.484 0.013 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.418 0.013 2 9
H2CS Thioformaldehyde rC=S 1.611   1.624 0.014 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.098 0.014 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.106 0.014 3 6
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.103 0.014 4 10
CH3CH2CHO Propanal rCC 1.523   1.537 0.014 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.091 0.014 2 5
OCSe Carbonyl selenide rC=Se 1.709   1.723 0.014 1 3
CH3CHO Acetaldehyde rCH 1.086   1.100 0.014 2 5
C10H8 naphthalene rC:C 1.410   1.424 0.014 2 3
CH4 Methane rCH 1.087 ±0.001 1.101 0.014 1 2
BH3 boron trihydride rBH 1.190   1.205 0.015 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.568 0.015 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.103 0.015 4 6
CH3CH2OH Ethanol rCH 1.088   1.103 0.015 1 5
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.525 0.015 2 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.870 0.015 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.104 0.015 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.101 0.015 1 5
C6H6 Fulvene rCC 1.476 ±0.008 1.492 0.016 5 6
C10H8 Azulene rCH 1.083   1.098 0.016 5 15
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.094 0.016 3 8
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.111 0.016 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.098 0.016 1 3
C10H8 Azulene rCH 1.081   1.097 0.016 1 11
CH3CH2CH2CH3 Butane rCC 1.531   1.547 0.016 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.112 0.016 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.034 0.016 2 6
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.101 0.016 2 4
SiH3Cl chlorosilane rSiCl 2.051   2.067 0.016 1 2
P2 Phosphorus diatomic rP#P 1.893   1.910 0.017 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.109 0.017 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.046 0.017 1 2
HeH+ Helium hydride cation rHHe 0.790   0.807 0.017 1 2
LiOH lithium hydroxide rOH 0.969   0.987 0.017 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.554 0.018 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.498 0.018 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.104 0.018 3 5
SiC silicon monocarbide rCSi 1.722   1.740 0.018 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.104 0.018 1 4
CH3CH2O Ethoxy radical rCH 1.085   1.103 0.018 1 5
HCl+ hydrogen chloride cation rHCl 1.315   1.333 0.019 1 2
C2H3 vinyl rCH 1.085   1.104 0.019 2 4
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.714 0.019 1 3
C10H8 Azulene rC:C 1.377   1.396 0.019 5 7
C6H6 Fulvene rCC 1.470 ±0.004 1.489 0.019 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.667 0.020 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.097 0.020 1 2
SiH3Cl chlorosilane rSiH 1.475   1.495 0.020 1 3
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.845 0.020 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.774 0.021 1 2
CHONH2 formamide rNH 1.001   1.022 0.021 3 6
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.546 0.021 1 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.694 0.021 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.514 0.021 2 3
PS phosphorus sulfide rP=S 1.900   1.921 0.021 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.296 0.021 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.598 0.021 1 5
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.296 0.022 1 2
HS Mercapto radical rSH 1.341   1.363 0.022 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.497 0.022 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.106 0.022 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.714 0.022 1 2
CN Cyano radical rC#N 1.172   1.194 0.022 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.055 0.022 1 4
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.495 0.022 1 3
NH2CONH2 Urea rNH 0.998   1.020 0.022 4 8
IBr Iodine monobromide rBrI 2.469 ±0.000 2.491 0.022 1 2
SiH3F monofluorosilane rSiH 1.476   1.498 0.022 1 3
GeF Germanium monofluoride rFGe 1.745   1.768 0.023 1 2
PH phosphorus monohydride rPH 1.422   1.445 0.023 1 2
CHONH2 formamide rNH 1.001   1.024 0.023 3 5
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.183 0.023 2 3
As2 Arsenic diatomic rAs#As 2.103   2.126 0.023 1 2
C2 Carbon diatomic rC=C 1.243   1.266 0.023 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.533 0.024 2 3
SiH3F monofluorosilane rSiF 1.595   1.618 0.024 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.561 0.024 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.445 0.024 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.456 0.024 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.948 0.024 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.464 0.024 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.351 0.024 1 2
SiF silicon monofluoride rSiF 1.604   1.629 0.024 1 2
HS- mercapto anion rSH 1.343   1.368 0.024 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.670 0.024 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.521 0.024 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.484 0.024 1 2
C3H8O2 1,3-Propanediol rOH 0.980   1.005 0.025 6 8
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.191 0.025 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.530 0.025 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.118 0.025 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.954 0.025 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.900 0.025 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.756 0.025 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.182 0.025 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.681 0.026 1 2
C2H Ethynyl radical rCH 1.047   1.072 0.026 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.951 0.026 1 4
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.355 0.026 1 4
C3O2 Carbon suboxide rC=C 1.251   1.277 0.026 1 2
CH3CH2OH Ethanol rCH 1.086   1.113 0.027 2 8
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.397 0.027 1 2
AlN Aluminum nitride rN#Al 1.786   1.813 0.027 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.088 0.027 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.532 0.028 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.739 0.028 1 5
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.562 0.028 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.476 0.028 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.442 0.028 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.618 0.028 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.962 0.028 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.205 0.028 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.148 0.029 1 3
C3H5 Allyl radical rCH 1.069   1.098 0.029 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.379 0.029 1 4
CH3CH(NH2)COOH Alanine rCC 1.544   1.573 0.029 3 4
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.195 0.029 2 3
SiH Silylidyne rSiH 1.520   1.549 0.029 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.097 0.030 1 2
N2 Nitrogen diatomic rN#N 1.098   1.127 0.030 1 2
PN Phosphorus mononitride rP#N 1.491   1.521 0.030 1 2
SiH2F2 difluorosilane rSiH 1.462   1.492 0.030 1 4
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.097 0.031 1 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.808 0.031 1 4
C3H6 Cyclopropane rCC 1.501   1.532 0.031 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.119 0.031 2 7
HSSSH trisulfane rSS 2.054 ±0.000 2.085 0.032 1 2
BeH beryllium monohydride rBeH 1.343   1.374 0.032 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.430 0.032 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.919 0.033 1 2
S2 Sulfur diatomic rS=S 1.889   1.922 0.033 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.563 0.033 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.769 0.033 1 2
C10H8 Azulene rC:C 1.484   1.517 0.033 7 8
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.843 0.033 1 3
H2Se Hydrogen selenide rSeH 1.460   1.493 0.033 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.629 0.033 1 3
C4H8O2 Ethyl acetate rC=O 1.203   1.237 0.034 2 4
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.808 0.034 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.170 0.034 1 2
OCSe Carbonyl selenide rC=O 1.159   1.193 0.034 1 2
CH2NN diazomethane rN=N 1.139   1.174 0.035 2 3
ICN Cyanogen iodide rCI 1.992 ±0.000 2.027 0.035 1 2
C6H5OCH3 Anisole rCO 1.433   1.468 0.035 7 8
CH2CO Ketene rC=O 1.162   1.198 0.036 2 3
NO+ nitric oxide cation rN=O 1.066   1.102 0.036 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.166 0.036 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.151 0.036 1 2
AlC Aluminum carbide rC=Al 1.955   1.992 0.036 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.229 0.037 2 4
C5H6 Propellane rCC 1.525 ±0.002 1.562 0.037 1 2
PF2 Phosphorus difluoride rPF 1.579   1.616 0.037 1 2
SCl sulfur monochloride rSCl 1.975   2.013 0.038 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.210 0.038 1 2
BH Boron monohydride rBH 1.232   1.271 0.038 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.167 0.039 1 2
HClO4 perchloric acid rOH 0.980   1.019 0.039 3 6
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.590 0.039 3 6
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.052 0.040 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.432 0.040 1 2
N3 azide radical rNN 1.181   1.221 0.040 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.807 0.040 1 4
SSO Disulfur monoxide rS=S 1.884   1.924 0.040 2 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.550 0.040 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.410 0.040 1 5
I2 Iodine diatomic rII 2.665   2.706 0.040 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.357 0.041 1 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.399 0.041 1 2
CH Methylidyne rCH 1.120   1.161 0.041 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.553 0.042 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.504 0.042 1 2
BF3 Borane, trifluoro- rBF 1.307   1.349 0.042 1 2
BN boron nitride rB=N 1.325   1.367 0.042 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.017 0.043 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.486 0.043 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.749 0.043 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.578 0.044 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.696 0.045 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.654 0.045 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.721 0.045 1 2
B2 Boron diatomic rBB 1.590   1.635 0.045 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.389 0.045 2 3
MgH magnesium monohydride rMgH 1.730   1.775 0.045 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 1.019 0.045 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.461 0.046 1 2
BO boron monoxide rB=O 1.205   1.250 0.046 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.543 0.046 1 2
C5H8O Cyclopentanone rCC 1.504   1.551 0.047 2 3
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.060 0.047 1 2
BeO beryllium oxide rBe=O 1.331   1.378 0.047 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.015 0.048 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.265 0.048 2 5
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.700 0.049 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.984 0.049 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.715 0.050 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.706 0.050 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.401 0.050 1 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.461 0.050 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.481 0.050 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.207 0.050 1 2
H2O Water rOH 0.958 ±0.000 1.008 0.050 1 2
IF Iodine monofluoride rFI 1.910   1.960 0.050 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.379 0.051 1 3
SbH3 Stibine rSbH 1.700 ±0.000 1.751 0.051 1 2
GeH germylidene rGeH 1.588   1.639 0.051 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.943 0.051 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.566 0.052 1 3
PO Phosphorus monoxide rP=O 1.476   1.528 0.052 1 2
GeO Germanium monoxide rOGe 1.625   1.677 0.052 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.111 0.052 1 3
SF Monosulfur monofluoride rSF 1.599   1.652 0.052 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.398 0.053 2 3
HO2 Hydroperoxy radical rOH 0.971   1.024 0.053 1 3
CH3I methyl iodide rCI 2.136 ±0.002 2.189 0.053 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.812 0.053 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.477 0.053 1 2
F2 Fluorine diatomic rFF 1.412   1.465 0.053 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.320 0.054 1 2
C3O2 Carbon suboxide rC=O 1.146   1.200 0.054 2 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.640 0.054 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.467 0.055 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.768 0.055 1 4
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.219 0.055 1 2
HOBr Hypobromous acid rOH 0.961   1.016 0.055 1 2
HOBr Hypobromous acid rBrO 1.834   1.891 0.057 2 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.078 0.057 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.558 0.058 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.046 0.058 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.052 0.058 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.710 0.059 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.473 0.059 1 2
OH Hydroxyl radical rOH 0.970   1.029 0.059 1 2
SSO Disulfur monoxide rS=O 1.456   1.516 0.059 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.990 0.060 2 3
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.467 0.060 2 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.202 0.060 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.214 0.060 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.979 0.061 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.978 0.062 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.455 0.062 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.672 0.065 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.245 0.065 1 3
ICl Iodine monochloride rClI 2.321 ±0.000 2.386 0.066 1 2
CF Fluoromethylidyne rCF 1.276   1.342 0.066 1 2
NaLi lithium sodium rLiNa 2.889   2.955 0.066 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.533 0.066 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.723 0.067 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.613 0.068 1 4
HF+ hydrogen fluoride cation rHF 1.014   1.083 0.069 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.271 0.069 2 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.611 0.072 1 5
SeO Selenium monoxide rSeO 1.639 ±0.001 1.711 0.072 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.048 0.072 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.834 0.072 1 3
NH2F monofluoroamine rNF 1.433   1.505 0.072 1 2
PO- phosphorus monoxide anion rOP 1.540   1.612 0.072 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.769 0.073 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.589 0.073 4 5
SO Sulfur monoxide rS=O 1.481   1.555 0.074 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.703 0.075 1 2
Cu2 Copper diatomic rCuCu 2.220   2.295 0.075 1 2
BrO Bromine monoxide rOBr 1.718   1.793 0.075 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.742 0.075 1 2
TeO Tellurium monoxide rO=Te 1.825   1.904 0.079 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.675 0.079 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.527 0.079 5 6
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.484 0.080 1 4
KH Potassium hydride rKH 2.243 ±0.001 2.322 0.080 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.047 0.080 1 2
Li2 Lithium diatomic rLiLi 2.673   2.753 0.080 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.779 0.081 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.470 0.083 1 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.830 0.083 1 3
FO Oxygen monofluoride rFO 1.354   1.439 0.085 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.807 0.086 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.682 0.086 2 5
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.778 0.089 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.737 0.096 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.709 0.098 1 2
HO2 Hydroperoxy radical rOO 1.331   1.433 0.102 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.696 0.102 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.362 0.104 1 2
OH- hydroxide anion rOH 0.964   1.071 0.107 1 2
O2+ diatomic oxygen cation rOO 1.116   1.225 0.109 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.716 0.113 1 3
O2 Oxygen diatomic rO=O 1.208   1.321 0.113 1 2
HNO3 Nitric acid rNO 1.406   1.521 0.115 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.851 0.137 1 3
CaC Calcium monocarbide rC#Ca 2.302   2.466 0.164 1 2
CaCl calcium monochloride rClCa 2.437   2.619 0.182 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.185 0.183 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.276 0.195 1 2
CaO Calcium monoxide rOCa 1.822   2.057 0.235 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.284 0.244 1 3
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.314 0.263 1 2
CuH Copper monohydride rCuH 1.463   1.798 0.335 1 2
C4H10O Methyl propyl ether rCH 1.099   1.461 0.362 1 2
418 molecules.