National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at QCISD/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiO lithium oxide rLiO 1.688   1.563 -0.125 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.648 -0.097 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.716 -0.058 1 2
C3H7N Cyclopropylamine rCH 1.080   1.026 -0.054 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.206 -0.040 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.091 -0.039 2 7
LiOH lithium hydroxide rLiO 1.582   1.546 -0.035 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.533 -0.031 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.096 -0.030 3 7
C2H2O2 Ethanedial rCH 1.132   1.104 -0.028 1 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.899 -0.027 1 2
GeF Germanium monofluoride rFGe 1.745   1.721 -0.024 1 2
MgOH magnesium hydroxide rMgO 1.767   1.743 -0.024 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.449 -0.023 6 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.090 -0.022 1 5
C5H10 2-Pentene, (E)- rCC 1.576   1.555 -0.021 11 15
C7H16 heptane rCH 1.121 ±0.007 1.103 -0.018 1 8
CH3CH2CH2CH3 Butane rCH 1.117   1.102 -0.015 1 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.532 -0.014 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.101 -0.014 2 6
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.098 -0.013 3 4
N(CH3)3 Trimethylamine rCH 1.109   1.099 -0.010 2 8
C5H8 Ethenylcyclopropane rCH 1.099   1.089 -0.010 1 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.522 -0.009 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.552 -0.008 3 5
CH3COCl Acetyl Chloride rCH 1.105   1.097 -0.008 2 5
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
CH2CHCl Ethene, chloro- rCH 1.090   1.083 -0.007 1 4
C8H8 cubane rCH 1.097   1.090 -0.007 1 9
C9H8 Indene rCC 1.415 ±0.170 1.409 -0.006 1 2
CH3CHO Acetaldehyde rCH 1.114   1.108 -0.006 1 4
CH3ONO Methyl nitrite rCH 1.102   1.096 -0.006 1 4
CH3CH2CHO Propanal rCH 1.103   1.098 -0.005 1 6
CH2NH Methanimine rCH 1.103   1.098 -0.005 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.088 -0.003 1 2
CH3CH2CHO Propanal rCH 1.105   1.103 -0.002 2 8
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.375 -0.002 5 7
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 3
MgF Magnesium monofluoride rMgF 1.750   1.748 -0.002 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.088 -0.002 1 4
B2H6 Diborane rBH 1.200   1.198 -0.002 1 5
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.091 -0.001 2 7
CH2PH H2CPH rCH 1.090 ±0.015 1.089 -0.001 1 4
CH3NO3 Methyl nitrate rCH 1.095   1.094 -0.001 5 8
C3H4N2 1H-Pyrazole rCH 1.083   1.082 -0.001 5 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.535 -0.001 1 5
CH3CH2OH Ethanol rCH 1.098   1.097 -0.001 1 6
C6H6 Fulvene rC=C 1.349 ±0.002 1.349 0.000 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.082 0.000 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.095 0.000 2 6
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.092 0.001 3 9
C5H10 2-Pentene, (Z)- rCC 1.561   1.562 0.001 1 5
CH2 Methylene rCH 1.085   1.086 0.001 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.081 0.001 3 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.346 0.001 2 3
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
CH3NHCH3 Dimethylamine rCH 1.098   1.099 0.001 3 7
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.101 0.001 3 6
C6H12 Cyclohexane rCH 1.101   1.103 0.002 1 7
CH2CO Ketene rCH 1.083   1.084 0.002 1 4
ScH Scandium monohydride rScH 1.775 ±0.000 1.777 0.002 1 2
C5H9N Pentanenitrile rCC 1.478   1.480 0.002 4 6
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.093 0.002 2 5
B2H6 Diborane rBH 1.320   1.322 0.002 1 3
C4H6 Cyclobutene rCH 1.083   1.085 0.002 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.088 0.002 3 7
C4H6 Cyclobutene rCH 1.094   1.096 0.002 3 7
C2H5N Aziridine rCH 1.083   1.086 0.003 3 5
CH3NC methyl isocyanide rCH 1.094   1.097 0.003 1 4
CH3ONO Methyl nitrite rCH 1.090   1.093 0.003 1 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.111 0.003 1 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 2 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.091 0.003 2 3
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.105 0.003 1 6
C2H2O2 Ethanedial rCC 1.526   1.529 0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.092 0.003 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.098 0.003 1 4
C3H3NO Oxazole rCH 1.075 ±0.001 1.079 0.004 4 7
C3H6 Cyclopropane rCH 1.083   1.087 0.004 1 4
CH3CCH propyne rCH 1.096   1.100 0.004 1 5
C3H4 cyclopropene rCH 1.072   1.076 0.004 2 4
CH3CHS Thioacetaldehyde rCH 1.098   1.102 0.004 2 6
C3H3NO Oxazole rCH 1.073 ±0.001 1.077 0.004 5 8
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.086 0.004 2 5
C4H8 cyclobutane rCH 1.091   1.095 0.004 1 6
C4H8 cyclobutane rCH 1.093   1.098 0.004 1 5
C4H10O Ethoxy ethane rCH 1.100   1.104 0.004 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.086 0.004 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.105 0.005 3 8
C6H8 1,4-Cyclohexadiene rCH 1.100   1.105 0.005 1 11
C2H5N Aziridine rCH 1.084   1.089 0.005 3 6
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.104 0.005 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.104 0.005 2 6
C3H8 Propane rCH 1.096   1.101 0.005 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.097 0.005 4 11
C3H7SH 1-Propanethiol rCH 1.090   1.095 0.005 8 10
CH3CH2Cl Ethyl chloride rCH 1.086   1.092 0.005 2 7
C2H2 Acetylene rCH 1.063   1.069 0.006 1 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.090 0.006 2 6
C6H5OCH3 Anisole rCO 1.399   1.405 0.006 1 7
CH3CHS Thioacetaldehyde rCH 1.090   1.096 0.006 2 5
C6H6 Fulvene rCH 1.080 ±0.005 1.086 0.006 5 11
C4H10O Propane, 2-methoxy- rCH 1.095   1.101 0.006 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.094 0.006 5 6
CH2NN diazomethane rCH 1.075   1.081 0.006 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.093 0.007 3 8
CH3COCl Acetyl Chloride rCC 1.506   1.513 0.007 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.362 0.007 3 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.069 0.007 4 5
C4H10O Ethoxy ethane rCH 1.092   1.099 0.007 4 10
C2H5F fluoroethane rCH 1.091 ±0.007 1.098 0.007 2 6
C4H4N2 Succinonitrile rCC 1.561   1.568 0.007 1 2
C3H6O Propylene oxide rCC 1.513   1.520 0.007 2 6
C4H10O Ethoxy ethane rCH 1.090   1.097 0.007 4 12
C2H5F fluoroethane rCH 1.090 ±0.007 1.097 0.007 2 7
C3H7SH 1-Propanethiol rCH 1.092   1.100 0.008 5 7
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.104 0.008 1 5
CH3I methyl iodide rCH 1.084 ±0.003 1.092 0.008 1 3
C5H10 2-Pentene, (Z)- rCH 1.092   1.100 0.008 1 2
C6H12 Cyclohexane rCH 1.093   1.101 0.008 1 13
C6H6 Fulvene rCH 1.078 ±0.005 1.086 0.008 3 9
CH3CCH propyne rCH 1.060   1.068 0.008 3 4
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.088 0.008 2 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.026 0.008 2 6
D2 Deuterium diatomic rDD 0.742   0.750 0.008 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.674 0.008 1 2
H2 Hydrogen diatomic rHH 0.741   0.750 0.008 1 2
HD Deuterium hydride rDH 0.741   0.750 0.008 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.100 0.008 3 9
CH2CHCl Ethene, chloro- rCH 1.079   1.087 0.008 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.091 0.009 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.038 0.009 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.101 0.009 3 6
CH2CHF Ethene, fluoro- rCH 1.077   1.087 0.010 2 5
C2H Ethynyl radical rC#C 1.217   1.226 0.010 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.099 0.010 4 10
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.490 0.010 1 2
LiOH lithium hydroxide rOH 0.969   0.979 0.010 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.746 0.010 1 2
CH3CHO Acetaldehyde rCH 1.086   1.096 0.010 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.096 0.010 1 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.235 0.010 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.096 0.010 3 5
CH4 Methane rCH 1.087 ±0.001 1.097 0.010 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.455 0.010 7 8
CH3CH2OH Ethanol rCH 1.088   1.099 0.011 1 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.101 0.011 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.096 0.011 2 4
CH3NHCH3 Dimethylamine rCH 1.098   1.109 0.011 3 5
C2H3 vinyl rCH 1.085   1.096 0.011 2 4
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.089 0.011 3 8
Si2 Silicon diatomic rSiSi 2.246   2.257 0.011 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.991 0.011 6 8
CH2NN diazomethane rC=N 1.300   1.312 0.012 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.444 0.012 8 10
CH3CH2O Ethoxy radical rCH 1.085   1.098 0.013 1 5
CH3CH2O Ethoxy radical rCH 1.086   1.099 0.013 1 4
BH3 boron trihydride rBH 1.190   1.203 0.013 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.342 0.013 1 7
C4H4N2 Succinonitrile rCC 1.465   1.479 0.014 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
CH3NHCH3 Dimethylamine rCH 1.084   1.098 0.014 3 9
ClCN chlorocyanogen rC#N 1.161   1.175 0.015 2 3
C2H2 Acetylene rC#C 1.203   1.218 0.015 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.203 0.016 1 3
NH2CONH2 Urea rNH 0.998   1.014 0.016 4 8
C3H7SH 1-Propanethiol rCC 1.529   1.545 0.016 7 10
CH3CH2O Ethoxy radical rCH 1.088   1.104 0.016 2 7
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.529 0.016 9 10
CH3CH(NH2)COOH Alanine rCC 1.544   1.560 0.016 3 4
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.530 0.016 1 4
CCl2O Phosgene rC=O 1.177   1.193 0.017 1 2
CH3CH2OH Ethanol rCH 1.086   1.103 0.017 2 8
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.526 0.018 2 6
C5H8 Ethenylcyclopropane rCC 1.475   1.493 0.018 1 2
C2 Carbon diatomic rC=C 1.243   1.261 0.018 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.493 0.018 3 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.532 0.018 3 9
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.370 0.020 1 4
OCSe Carbonyl selenide rC=O 1.159   1.179 0.020 1 2
C7H16 heptane rCC 1.534   1.554 0.020 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.538 0.020 3 7
SiHCl3 Trichlorosilane rSiH 1.464   1.484 0.020 1 2
CH3CH2CHO Propanal rCC 1.509   1.530 0.021 2 3
C2H Ethynyl radical rCH 1.047   1.068 0.021 1 3
C5H8 Cyclopentene rCC 1.518   1.540 0.022 2 4
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.532 0.022 2 3
N(CH3)3 Trimethylamine rCH 1.088   1.110 0.022 2 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.368 0.023 1 2
SiH3Cl chlorosilane rSiH 1.475   1.498 0.023 1 3
C3O2 Carbon suboxide rC=C 1.251   1.274 0.023 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.393 0.023 1 2
CN Cyano radical rC#N 1.172   1.195 0.023 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.201 0.024 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.555 0.024 1 2
C4H10O Ethoxy ethane rCC 1.517   1.541 0.024 2 4
SiH3F monofluorosilane rSiH 1.476   1.500 0.024 1 3
C3H5 Allyl radical rCH 1.069   1.093 0.024 1 2
BeF Beryllium monofluoride rBeF 1.361   1.385 0.024 1 2
N2 Nitrogen diatomic rN#N 1.098   1.123 0.025 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.495 0.025 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.561 0.025 1 2
C10H8 naphthalene rC:C 1.410   1.435 0.025 2 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.680 0.025 1 2
CH3CH2CHO Propanal rCC 1.523   1.549 0.026 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.192 0.026 2 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.246 0.027 1 4
SiH4 Silane rSiH 1.480 ±0.000 1.508 0.028 1 2
BH Boron monohydride rBH 1.232   1.260 0.028 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.354 0.028 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.488 0.028 1 2
CH Methylidyne rCH 1.120   1.148 0.028 1 2
HS+ sulfur monohydride cation rSH 1.374   1.404 0.030 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.501 0.030 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.560 0.030 1 3
HO2 Hydroperoxy radical rOH 0.971   1.001 0.031 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.457 0.031 1 2
C3H4O Cyclopropanone rCC 1.575   1.606 0.031 3 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.529 0.032 1 2
NO+ nitric oxide cation rN=O 1.066   1.097 0.032 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.548 0.032 10 13
MgOH magnesium hydroxide rOH 0.940   0.972 0.032 1 3
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.505 0.032 1 3
C4H6O Cyclobutanone rCC 1.556   1.588 0.032 3 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.556 0.032 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.225 0.033 2 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.538 0.033 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.527 0.034 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.163 0.035 1 2
CH2CO Ketene rC=O 1.162   1.197 0.035 2 3
HClO4 perchloric acid rOH 0.980   1.015 0.035 3 6
CH2NN diazomethane rN=N 1.139   1.174 0.035 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.563 0.035 1 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.544 0.035 2 3
C3H6 Cyclopropane rCC 1.501   1.536 0.035 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.570 0.036 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.434 0.036 1 3
P2H4 H2PPH2 rPH 1.414   1.450 0.036 1 4
P2H4 H2PPH2 rPH 1.417   1.453 0.036 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.506 0.036 1 3
B2 Boron diatomic rBB 1.590   1.627 0.037 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.095 0.037 12 13
BeH beryllium monohydride rBeH 1.343   1.379 0.037 1 2
C6H5OCH3 Anisole rCO 1.433   1.470 0.037 7 8
HSe Selenium monohydride rSeH 1.475 ±0.010 1.512 0.037 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.514 0.038 5 6
BF3 Borane, trifluoro- rBF 1.307   1.345 0.038 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.528 0.038 8 14
C4H6 Methylenecyclopropane rCC 1.457   1.496 0.039 2 5
NH Imidogen rNH 1.036   1.075 0.039 1 2
HNCO Isocyanic acid rC=O 1.164   1.202 0.039 3 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.154 0.039 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.605 0.040 3 4
N3 azide radical rNN 1.181   1.221 0.040 1 2
CH3OCHO methyl formate rCO 1.437   1.477 0.040 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.592 0.041 3 6
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.508 0.041 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.347 0.042 2 4
C3H3NO Oxazole rCO 1.357 ±0.003 1.399 0.042 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.359 0.043 1 3
HOBr Hypobromous acid rOH 0.961   1.004 0.043 1 2
H2Se Hydrogen selenide rSeH 1.460   1.503 0.043 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.554 0.043 1 2
C4H6 Cyclobutene rCC 1.517   1.561 0.044 1 3
DO Hydroxyl-d rDO 0.970   1.014 0.045 1 2
CuH Copper monohydride rCuH 1.463   1.507 0.045 1 2
OH Hydroxyl radical rOH 0.970   1.014 0.045 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.962 0.045 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.819 0.045 1 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.337 0.045 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.737 0.045 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.962 0.045 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.415 0.046 1 5
C5H10 2-Pentene, (E)- rCC 1.484   1.531 0.047 4 11
HCl+ hydrogen chloride cation rHCl 1.315   1.361 0.047 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.602 0.048 1 2
C4H6O Cyclobutanone rCC 1.527   1.575 0.048 2 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.323 0.048 1 2
C3O2 Carbon suboxide rC=O 1.146   1.194 0.048 2 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.323 0.048 1 2
BO boron monoxide rB=O 1.205   1.253 0.048 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.553 0.049 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.266 0.049 2 5
HS Mercapto radical rSH 1.341   1.390 0.050 1 2
PH phosphorus monohydride rPH 1.422   1.472 0.050 1 2
DS Mercapto-d rSD 1.341   1.390 0.050 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.465 0.050 1 2
BN boron nitride rB=N 1.325   1.375 0.050 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.466 0.051 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.981 0.051 2 3
BS boron sulfide rBS 1.609   1.661 0.052 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.319 0.053 1 2
C5H8O Cyclopentanone rCC 1.504   1.557 0.053 2 3
GeH germylidene rGeH 1.588   1.642 0.054 1 2
SiH Silylidyne rSiH 1.520   1.575 0.055 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.645 0.055 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.478 0.056 5 14
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.467 0.056 1 2
CH3ONO Methyl nitrite rCO 1.437   1.493 0.056 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.766 0.057 1 3
CH3OCHO methyl formate rCO 1.334   1.391 0.057 2 3
SiF silicon monofluoride rSiF 1.604   1.663 0.058 1 2
C4H10O Ethoxy ethane rCO 1.411   1.469 0.058 1 2
HS- mercapto anion rSH 1.343   1.402 0.058 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.406 0.058 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.936 0.061 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.455 0.062 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.469 0.062 2 3
BeS beryllium sulfide rBe=S 1.742   1.804 0.063 1 2
SiH3F monofluorosilane rSiF 1.595   1.658 0.063 1 2
CF Fluoromethylidyne rCF 1.276   1.339 0.063 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.246 0.064 6 7
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.874 0.064 1 3
HI Hydrogen iodide rHI 1.609 ±0.000 1.674 0.065 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.572 0.065 1 2
Li2 Lithium diatomic rLiLi 2.673   2.738 0.065 1 2
CP Carbon monophosphide rC#P 1.562   1.628 0.065 1 2
AlH aluminum monohydride rAlH 1.648   1.715 0.067 1 2
MgH magnesium monohydride rMgH 1.730   1.799 0.069 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.211 0.069 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.249 0.069 1 3
BeCl beryllium monochloride rBeCl 1.797   1.867 0.070 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.013 0.071 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.718 0.072 1 2
H2CS Thioformaldehyde rC=S 1.611   1.684 0.073 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.229 0.075 1 2
AlO Aluminum monoxide rAlO 1.618   1.693 0.075 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.277 0.075 2 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.436 0.075 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.246 0.076 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.730 0.078 1 2
SiC silicon monocarbide rCSi 1.722   1.800 0.078 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.673 0.078 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 2.003 0.079 1 3
SiN Silicon nitride rSiN 1.575   1.655 0.080 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.688 0.081 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.006 0.081 1 4
BeO beryllium oxide rBe=O 1.331   1.413 0.082 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.584 0.082 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.219 0.083 1 2
PF phosphorus monofluoride rFP 1.593   1.676 0.083 1 2
CS carbon monosulfide rC#S 1.535   1.619 0.084 1 2
PN Phosphorus mononitride rP#N 1.491   1.575 0.084 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.971 0.084 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.774 0.084 1 2
AlC Aluminum carbide rC=Al 1.955   2.040 0.085 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.761 0.085 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.595 0.085 1 2
AlN Aluminum nitride rN#Al 1.786   1.873 0.086 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.683 0.087 1 3
IF Iodine monofluoride rFI 1.910   1.996 0.087 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.475 0.087 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 2.023 0.089 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.170 0.089 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.849 0.090 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.609 0.094 4 5
HO2 Hydroperoxy radical rOO 1.331   1.425 0.095 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.817 0.096 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.594 0.097 1 2
HOBr Hypobromous acid rBrO 1.834   1.931 0.097 2 3
HNO3 Nitric acid rNO 1.406   1.504 0.098 1 2
F2O Difluorine monoxide rFO 1.405   1.506 0.101 1 2
OH- hydroxide anion rOH 0.964   1.066 0.102 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.542 0.102 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.123 0.102 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.506 0.104 1 4
CHClCCl2 Trichloroethylene rCCl 1.712   1.817 0.105 2 6
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.569 0.107 1 2
ClCN chlorocyanogen rCCl 1.629   1.737 0.108 1 2
NF nitrogen fluoride rNF 1.317   1.426 0.109 1 2
NaLi lithium sodium rLiNa 2.889   2.999 0.110 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.767 0.112 1 2
O2 Oxygen diatomic rO=O 1.208   1.320 0.113 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.890 0.113 1 4
CHClCCl2 Trichloroethylene rCCl 1.720   1.834 0.114 2 5
FO Oxygen monofluoride rFO 1.354   1.468 0.114 1 2
As2 Arsenic diatomic rAs#As 2.103   2.217 0.114 1 2
CH3ONO Methyl nitrite rNO 1.398   1.513 0.115 2 6
PF+ phosphorus monofluoride cation rFP 1.500   1.615 0.115 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.701 0.115 1 3
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.879 0.116 1 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.092 0.116 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.836 0.117 1 2
MgCl magnesium monochloride rMgCl 2.199   2.316 0.117 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.657 0.118 1 5
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.663 0.118 1 4
P2 Phosphorus diatomic rP#P 1.893   2.012 0.119 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.291 0.119 1 2
O2+ diatomic oxygen cation rOO 1.116   1.238 0.121 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.379 0.121 1 2
PO Phosphorus monoxide rP=O 1.476   1.600 0.124 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.776 0.124 1 2
SF Monosulfur monofluoride rSF 1.599   1.725 0.126 1 2
MgS magnesium sulfide rMgS 2.143   2.271 0.129 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.180 0.129 1 2
AlS Aluminum sulfide rAlS 2.029   2.160 0.131 1 2
PO- phosphorus monoxide anion rOP 1.540   1.671 0.131 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.743 0.132 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 2.061 0.132 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.923 0.133 1 3
PO2 Phosphorus dioxide rP=O 1.467   1.608 0.141 1 2
MgO magnesium oxide rMgO 1.749   1.891 0.142 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.225 0.147 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.571 0.147 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.776 0.147 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.312 0.149 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.173 0.153 1 3
CCl2O Phosgene rCCl 1.737   1.892 0.156 2 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.569 0.157 1 2
SSO Disulfur monoxide rS=O 1.456   1.616 0.160 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.194 0.161 1 4
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.427 0.163 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.296 0.166 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.930 0.168 1 3
BrO Bromine monoxide rOBr 1.718   1.886 0.168 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.221 0.170 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.700 0.170 1 2
HOCl hypochlorous acid rClO 1.691   1.861 0.170 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.922 0.175 1 3
KH Potassium hydride rKH 2.243 ±0.001 2.419 0.176 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.609 0.178 1 2
SO Sulfur monoxide rS=O 1.481   1.660 0.179 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.352 0.186 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.990 0.192 1 4
PS phosphorus sulfide rP=S 1.900   2.093 0.193 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.497 0.196 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.267 0.205 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.882 0.216 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.812 0.216 1 2
CCl2 dichloromethylene rCCl 1.711   1.928 0.216 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.220 0.218 1 2
As4 Arsenic tetramer rAsAs 2.435   2.656 0.221 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 2.054 0.229 1 2
S2 Sulfur diatomic rS=S 1.889   2.120 0.230 1 2
Br2 Bromine diatomic rBrBr 2.281   2.518 0.237 1 2
CCl carbon monochloride rCCl 1.649   1.892 0.242 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.369 0.245 1 5
ICl Iodine monochloride rClI 2.321 ±0.000 2.568 0.247 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.271 0.251 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.219 0.252 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.850 0.252 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.722 0.253 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.397 0.261 1 2
CaCl calcium monochloride rClCa 2.437   2.703 0.266 1 2
PCl phosphorus chloride rPCl 2.018   2.290 0.272 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.884 0.273 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.688 0.274 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.870 0.276 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.679 0.279 2 3
CFCl chlorofluoromethylene rCCl 1.714   1.997 0.283 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.692 0.288 1 4
I2 Iodine diatomic rII 2.665   2.954 0.289 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.304 0.291 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.288 0.300 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.361 0.302 1 3
SCl sulfur monochloride rSCl 1.975   2.287 0.311 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.220 0.329 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.980 0.339 1 3
CaO Calcium monoxide rOCa 1.822   2.172 0.350 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.407 0.367 1 3
SSO Disulfur monoxide rS=S 1.884   2.526 0.641 2 3
CH3OCHO methyl formate rCH 1.086   2.497 1.411 1 5
463 molecules.