National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at BLYP/6-311G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiO lithium oxide rLiO 1.688   1.599 -0.089 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.092 -0.038 2 7
C5H10 2-Pentene, (E)- rCC 1.576   1.540 -0.036 11 15
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.211 -0.035 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.441 -0.031 6 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.532 -0.028 3 5
KF Potassium Fluoride rKF 2.171 ±0.000 2.146 -0.026 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.750 -0.026 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.514 -0.022 1 5
LiCl- lithium chloride anion rLiCl 2.180   2.160 -0.020 1 2
C6H5OCH3 Anisole rCO 1.399   1.380 -0.019 1 7
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.094 -0.018 1 5
CuH Copper monohydride rHCu 1.463   1.445 -0.018 1 2
C7H16 heptane rCH 1.121 ±0.007 1.105 -0.016 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.101 -0.014 2 6
C2H2O2 Ethanedial rCH 1.132   1.119 -0.013 1 3
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.364 -0.013 5 7
CH3CH2CH2CH3 Butane rCH 1.117   1.104 -0.013 1 5
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.433 -0.012 7 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.550 -0.011 1 5
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.956 -0.011 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.101 -0.010 3 4
N(CH3)3 Trimethylamine rCH 1.109   1.100 -0.009 2 8
C9H8 Indene rCC 1.415 ±0.170 1.406 -0.009 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.522 -0.009 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.097 -0.008 2 5
CaH Calcium monohydride rHCa 2.003 ±0.000 1.995 -0.007 1 2
B2H6 Diborane rBH 1.200   1.193 -0.007 1 5
C3H8O2 1,3-Propanediol rOH 0.980   0.974 -0.006 6 8
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.259 -0.006 1 2
LiOH lithium hydroxide rOH 0.969   0.964 -0.006 1 3
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.508 -0.005 9 10
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.085 -0.005 1 3
CH3CH2CHO Propanal rCH 1.103   1.098 -0.005 1 6
C4H5N (E)-2-Butenenitrile rCC 1.432   1.428 -0.004 8 10
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.973 -0.003 1 2
LiOH lithium hydroxide rLiO 1.582   1.579 -0.002 1 2
CH3ONO Methyl nitrite rCH 1.102   1.100 -0.002 1 4
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.313 -0.001 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.089 -0.001 1 4
C8H8 cubane rCH 1.097   1.097 -0.000 1 9
BH+ boron monohydride cation rHB 1.215   1.215 -0.000 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.345 -0.000 2 3
CH3COCl Acetyl Chloride rC=O 1.187   1.188 0.001 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.481 0.001 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.101 0.001 5 11
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.476 0.001 3 4
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.269 0.001 1 2
CH3CH2OH Ethanol rCH 1.098   1.099 0.001 1 6
N2O3 Dinitrogen trioxide rN=O 1.217   1.218 0.001 2 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.531 0.001 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.092 0.002 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.331 0.002 1 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.089 0.002 11 12
CH3CH2CHO Propanal rCH 1.105   1.107 0.002 2 8
C4H10O Methyl propyl ether rCH 1.107   1.109 0.002 10 11
CH2 Methylene rCH 1.085   1.087 0.002 1 2
C3H6O Propylene oxide rCC 1.513   1.515 0.002 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.102 0.002 3 6
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.222 0.003 1 4
C5H8 Cyclopentene rCC 1.518   1.521 0.003 2 4
CH3CH2CHO Propanal rCH 1.096   1.099 0.003 1 5
CH2PH H2CPH rCH 1.090 ±0.015 1.093 0.003 1 4
CH3NO3 Methyl nitrate rCH 1.095   1.098 0.003 5 8
CH3NHCH3 Dimethylamine rCH 1.098   1.101 0.003 3 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.100 0.003 5 6
C6H8 1,3-Cyclohexadiene rCH 1.090   1.093 0.003 1 7
CH2NH Methanimine rCH 1.103   1.106 0.003 1 3
C6H5OCH3 Anisole rCO 1.433   1.436 0.003 7 8
CH3COCl Acetyl Chloride rCC 1.506   1.509 0.003 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.352 0.004 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.086 0.004 1 2
C6H12 Cyclohexane rCH 1.101   1.105 0.004 1 7
B2H6 Diborane rBH 1.320   1.324 0.004 1 3
CH3NC methyl isocyanide rCH 1.094   1.098 0.004 1 4
C3H4N2 1H-Pyrazole rCH 1.083   1.087 0.004 5 6
CH3ONO Methyl nitrite rCH 1.090   1.095 0.005 1 3
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.093 0.005 2 3
D2 Deuterium diatomic rDD 0.742   0.746 0.005 1 2
H2 Hydrogen diatomic rHH 0.741   0.746 0.005 1 2
HD Deuterium hydride rDH 0.741   0.746 0.005 1 2
C4H10O Methyl propyl ether rCH 1.093   1.098 0.005 5 6
CH3ONO Methyl nitrite rN=O 1.182   1.187 0.005 6 7
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.095 0.005 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.091 0.005 3 7
CH2NN diazomethane rC=N 1.300   1.305 0.005 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.332 0.005 1 2
CH3CCH propyne rCH 1.096   1.101 0.005 1 5
CH2CO Ketene rCH 1.083   1.088 0.005 1 4
C2H2 Acetylene rC#C 1.203   1.208 0.005 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.431 0.005 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.472 0.006 2 3
C3H4N2 1H-Pyrazole rCH 1.080   1.086 0.006 3 4
C3H4N2 1H-Imidazole rCN 1.382   1.388 0.006 1 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.570 0.006 1 2
CCl2O Phosgene rC=O 1.177   1.182 0.006 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.101 0.006 2 6
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.376 0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.096 0.006 2 5
C3H4N2 1H-Imidazole rCH 1.079   1.085 0.006 3 4
HClO4 perchloric acid rHO 0.980   0.986 0.006 3 6
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.518 0.006 2 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.025 0.006 2 6
CFCl3 Trichloromonofluoromethane rCF 1.345   1.351 0.006 1 2
CH3OCHO methyl formate rCH 1.101   1.108 0.007 3 8
CN Cyano radical rC#N 1.172   1.178 0.007 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.102 0.007 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.105 0.007 2 6
BH3 boron trihydride rBH 1.190   1.197 0.007 1 2
C4H8 cyclobutane rCH 1.093   1.100 0.007 1 5
C6H6 Fulvene rCC 1.476 ±0.008 1.483 0.007 5 6
CN- cyanide anion rC#N 1.177 ±0.004 1.184 0.007 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.362 0.007 3 5
C3H8 Propane rCH 1.096   1.103 0.007 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.099 0.007 1 3
C2H2 Acetylene rCH 1.063   1.070 0.007 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.357 0.007 1 4
CH3OCHO methyl formate rCH 1.086   1.094 0.008 1 5
CH3I methyl iodide rCH 1.084 ±0.003 1.092 0.008 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.603 0.008 1 2
C4H6 Cyclobutene rCH 1.094   1.102 0.008 3 7
N2O3 Dinitrogen trioxide rN=O 1.142   1.150 0.008 1 3
CuF Copper monofluoride rCuF 1.745 ±0.000 1.753 0.008 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.087 0.008 7 8
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.094 0.008 3 8
C3H6 Cyclopropane rCH 1.083   1.091 0.008 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.108 0.008 1 11
BeH beryllium monohydride rBeH 1.343   1.351 0.008 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.071 0.008 4 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.098 0.008 9 11
CH2O2 Dioxirane rCH 1.090 ±0.002 1.099 0.008 1 2
ClCN chlorocyanogen rC#N 1.161   1.169 0.008 2 3
C4H10O Ethoxy ethane rCH 1.092   1.100 0.008 4 10
C4H10O Methyl propyl ether rCH 1.094   1.102 0.008 13 14
C4H8 cyclobutane rCH 1.091   1.099 0.008 1 6
C4H10O Methyl propyl ether rCH 1.099   1.107 0.008 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.233 0.008 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.099 0.009 8 10
NO+ nitric oxide cation rN=O 1.066   1.074 0.009 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.479 0.009 1 5
CH3NO3 Methyl nitrate rCH 1.088   1.097 0.009 5 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.480 0.009 1 2
CH3CH2CHO Propanal rCH 1.115   1.124 0.009 3 10
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.101 0.009 3 9
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.108 0.009 2 6
C5H10 2-Pentene, (Z)- rCH 1.092   1.101 0.009 1 2
C2H5N Aziridine rCH 1.083   1.092 0.009 3 5
NaF sodium fluoride rNaF 1.926 ±0.000 1.935 0.009 1 2
C6H5OH phenol rC:C 1.398   1.407 0.009 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.099 0.009 2 7
C4H10O Ethoxy ethane rCH 1.100   1.109 0.009 2 6
C4H10O Methyl propyl ether rCH 1.091   1.100 0.009 5 8
C3H7SH 1-Propanethiol rCC 1.529   1.538 0.009 7 10
CH3CH2Cl Ethyl chloride rCH 1.086   1.095 0.009 2 7
C6H12 Cyclohexane rCH 1.093   1.102 0.009 1 13
C3H4N2 1H-Imidazole rCH 1.078   1.087 0.009 5 6
C4H10O Ethoxy ethane rCH 1.090   1.099 0.009 4 12
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.098 0.009 9 10
C6H5OH phenol rCH 1.082   1.091 0.009 4 11
CH3CCH propyne rCH 1.060   1.070 0.010 3 4
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.094 0.010 2 6
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.473 0.010 2 3
C4H10O Propane, 2-methoxy- rCH 1.095   1.105 0.010 1 2
BO boron monoxide rB=O 1.205   1.214 0.010 1 2
C4H6 Cyclobutene rCH 1.083   1.093 0.010 1 5
C2H5N Aziridine rCH 1.084   1.094 0.010 3 6
CH3CHO Acetaldehyde rCH 1.114   1.124 0.010 1 4
N2 Nitrogen diatomic rN#N 1.098   1.108 0.010 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.090 0.010 5 11
C3H7SH 1-Propanethiol rCH 1.092   1.102 0.010 5 7
CH2CHF Ethene, fluoro- rCH 1.082   1.092 0.010 1 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.092 0.010 1 3
KH Potassium hydride rHK 2.243 ±0.001 2.252 0.010 1 2
CH3ONO Methyl nitrite rCO 1.437   1.447 0.010 1 2
BeO beryllium oxide rBe=O 1.331   1.341 0.010 1 2
CH4 Methane rCH 1.087 ±0.001 1.097 0.010 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.125 0.010 1 2
BN boron nitride rB=N 1.325   1.335 0.010 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.474 0.010 1 2
C7H16 heptane rCC 1.534   1.544 0.010 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.101 0.010 2 6
CH2NN diazomethane rHC 1.075   1.086 0.011 1 4
OCSe Carbonyl selenide rC=O 1.159   1.169 0.011 1 2
C3H4 cyclopropene rCH 1.088   1.099 0.011 1 6
CO Carbon monoxide rC#O 1.128 ±0.000 1.139 0.011 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.089 0.011 3 9
CH3CHO Acetaldehyde rCH 1.086   1.097 0.011 2 5
C6H5OH phenol rCH 1.084   1.095 0.011 2 9
C4H10O Ethoxy ethane rCC 1.517   1.528 0.011 2 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.535 0.011 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.090 0.011 2 5
NaH sodium hydride rNaH 1.887 ±0.000 1.898 0.011 1 2
C4H10O Methyl propyl ether rCC 1.530   1.541 0.011 5 13
C3H4O Cyclopropanone rCC 1.575   1.587 0.012 3 4
SiH3Cl chlorosilane rSiH 1.475   1.487 0.012 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.166 0.012 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.092 0.012 2 6
BF Boron monofluoride rBF 1.267 ±0.000 1.279 0.012 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.482 0.012 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.101 0.012 1 4
SiH4 Silane rSiH 1.480 ±0.000 1.492 0.012 1 2
C4H6 Cyclobutene rCC 1.517   1.529 0.012 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.097 0.012 2 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.103 0.012 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.482 0.012 1 3
PH+ phosphorus monohydride cation rHP 1.435   1.447 0.012 1 2
CH3CH2OH Ethanol rCH 1.088   1.100 0.012 1 5
N3 azide radical rNN 1.181   1.194 0.012 1 2
CH3CH2CHO Propanal rCC 1.509   1.522 0.013 2 3
O2+ diatomic oxygen cation rOO 1.116   1.129 0.013 1 2
CH2NN diazomethane rN=N 1.139   1.152 0.013 2 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.350 0.013 1 2
CH2CO Ketene rC=O 1.162   1.175 0.013 2 3
CH3CH2CHO Propanal rCC 1.523   1.536 0.013 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.549 0.013 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.090 0.013 2 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.578 0.013 3 4
CH3CH2CH2CH3 Butane rCC 1.531   1.544 0.013 1 2
C4H10O Methyl propyl ether rCO 1.413   1.426 0.013 1 9
C3H4 cyclopropene rCH 1.072   1.085 0.013 2 4
SH+ sulfur monohydride cation rHS 1.374   1.388 0.013 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.100 0.013 1 2
SiH3F monofluorosilane rSiH 1.476   1.490 0.014 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.034 0.014 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.391 0.014 3 9
C2H2O2 Ethanedial rCC 1.526   1.540 0.014 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.528 0.014 1 4
NaLi lithium sodium rLiNa 2.889   2.903 0.014 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.560 0.014 1 2
SiN Silicon nitride rSiN 1.575   1.590 0.015 1 2
CP Carbon monophosphide rC#P 1.562   1.577 0.015 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.523 0.015 2 6
NS+ nitrogen sulfide cation rNS 1.440   1.455 0.015 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.101 0.015 3 5
HNCO Isocyanic acid rC=O 1.164   1.179 0.015 3 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.123 0.015 1 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.181 0.015 2 3
CH3NHCH3 Dimethylamine rCH 1.098   1.113 0.015 3 5
C4H6O Cyclobutanone rCC 1.556   1.571 0.015 3 5
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.207 0.015 2 4
C3H4N2 1H-Imidazole rCN 1.364   1.380 0.015 8 9
CH3NHCH3 Dimethylamine rCH 1.084   1.099 0.015 3 9
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.427 0.016 1 2
H2O Water rOH 0.958 ±0.000 0.974 0.016 1 2
C2 Carbon diatomic rC=C 1.243   1.259 0.016 1 2
C6H5OH phenol rCH 1.076   1.092 0.016 3 10
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.187 0.016 1 2
C4H10O Methyl propyl ether rCC 1.516   1.533 0.017 10 13
BH Boron monohydride rBH 1.232   1.249 0.017 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.031 0.017 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.110 0.017 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.545 0.017 1 3
NH+ imidogen cation rHN 1.070 ±0.001 1.087 0.017 1 2
BeS beryllium sulfide rBe=S 1.742   1.759 0.017 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.097 0.018 1 9
CH2O2 Dioxirane rCO 1.388 ±0.004 1.406 0.018 1 4
PN Phosphorus mononitride rP#N 1.491   1.509 0.018 1 2
C2H3 vinyl rCH 1.085   1.103 0.018 2 4
C6H5OH phenol rCO 1.364   1.382 0.018 1 7
C2H5F fluoroethane rCC 1.505 ±0.007 1.523 0.018 1 2
HO2 Hydroperoxy radical rOO 1.331   1.349 0.018 1 2
C3H6 Cyclopropane rCC 1.501   1.520 0.019 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.512 0.019 2 3
P2H4 H2PPH2 rPH 1.417   1.436 0.019 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.937 0.019 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.563 0.019 3 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.417 0.019 1 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.221 0.019 2 4
NH Imidogen rNH 1.036   1.056 0.020 1 2
H2CS Thioformaldehyde rC=S 1.611   1.630 0.020 1 2
DO Hydroxyl-d rDO 0.970   0.989 0.020 1 2
HO2 Hydroperoxy radical rOH 0.971   0.990 0.020 1 3
CH Methylidyne rCH 1.120   1.140 0.020 1 2
OH Hydroxyl radical rOH 0.970   0.989 0.020 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.937 0.020 1 2
P2H4 H2PPH2 rPH 1.414   1.434 0.020 1 4
C3H7N Cyclopropylamine rCH 1.080   1.100 0.020 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.336 0.020 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.517 0.020 1 2
HOBr Hypobromous acid rOH 0.961   0.981 0.020 1 2
NH2CONH2 Urea rNH 0.998   1.018 0.021 4 8
C4H6 Methylenecyclopropane rCC 1.457   1.478 0.021 2 5
BS boron sulfide rBS 1.609   1.630 0.021 1 2
CF Fluoromethylidyne rCF 1.276   1.297 0.021 1 2
BeF Beryllium monofluoride rBeF 1.361   1.382 0.021 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.511 0.021 8 14
BeCl beryllium chloride rBeCl 1.797   1.818 0.021 1 2
AlN Aluminum nitride rN#Al 1.786   1.808 0.021 1 2
C4H10O Methyl propyl ether rCH 1.086   1.108 0.022 1 4
CH3CH2OH Ethanol rCH 1.086   1.108 0.022 2 8
BF3 Borane, trifluoro- rBF 1.307   1.329 0.022 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.732 0.023 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.558 0.023 1 2
MgO magnesium oxide rMgO 1.749   1.772 0.023 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.439 0.023 1 5
C4H10O Ethoxy ethane rCO 1.411   1.434 0.023 1 2
CS carbon monosulfide rC#S 1.535   1.559 0.024 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.497 0.024 1 3
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.316 0.024 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.521 0.024 1 2
O2 Oxygen diatomic rO=O 1.208   1.232 0.024 1 2
CaCl calcium monochloride rClCa 2.437   2.461 0.024 1 2
CH3OCHO methyl formate rCO 1.437   1.461 0.024 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.540 0.025 4 5
C5H8 Spiropentane rCC 1.470   1.495 0.025 1 2
C2H Ethynyl radical rC#C 1.217   1.241 0.025 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.529 0.025 1 2
C3H3NO Oxazole rCO 1.357   1.383 0.025 1 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.718 0.025 1 2
PH phosphorus monohydride rPH 1.422   1.448 0.026 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.501 0.026 1 2
CH3OCHO methyl formate rCO 1.334   1.360 0.026 2 3
NF nitrogen fluoride rNF 1.317   1.344 0.027 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.375 0.027 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.703 0.027 1 2
ClCN chlorocyanogen rCCl 1.629   1.656 0.027 1 2
C4H10O Methyl propyl ether rCO 1.408   1.435 0.027 9 10
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.578 0.027 3 6
N(CH3)3 Trimethylamine rCH 1.088   1.115 0.027 2 5
C3H5 Allyl radical rCH 1.069   1.096 0.027 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.342 0.028 1 2
C4H6O Cyclobutanone rCC 1.527   1.555 0.028 2 3
BCl boron monochloride rBCl 1.719 ±0.000 1.747 0.028 1 2
FO Oxygen monofluoride rFO 1.354   1.382 0.028 1 2
SH Mercapto radical rSH 1.341   1.369 0.028 1 2
SiH Silylidyne rSiH 1.520   1.549 0.029 1 2
DS Mercapto-d rSD 1.341   1.369 0.029 1 2
MgOH magnesium hydroxide rOH 0.940   0.969 0.029 1 3
P2 Phosphorus diatomic rP#P 1.893   1.922 0.029 1 2
P2+ phosphorus dimer cation rPP 1.986   2.015 0.029 1 2
C3O2 Carbon suboxide rC=C 1.251   1.280 0.029 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.304 0.029 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.304 0.029 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.681 0.029 1 2
C3O2 Carbon suboxide rC=O 1.146   1.176 0.030 2 4
C2H Ethynyl radical rCH 1.047   1.076 0.030 1 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.539 0.030 2 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.906 0.031 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.540 0.031 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.082 0.031 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.453 0.031 5 14
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.337 0.032 2 4
C5H10 2-Pentene, (E)- rCC 1.484   1.516 0.032 4 11
AlH aluminum monohydride rAlH 1.648   1.680 0.032 1 2
B2 Boron diatomic rBB 1.590   1.622 0.032 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.476 0.033 1 2
AlC Aluminum carbide rC=Al 1.955   1.988 0.033 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.482 0.034 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.545 0.034 1 2
H2Se Hydrogen selenide rHSe 1.460   1.494 0.034 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.746 0.034 2 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.449 0.034 1 2
F2 Fluorine diatomic rFF 1.412   1.446 0.034 1 2
OH- hydroxide anion rOH 0.964   0.999 0.035 1 2
AlO Aluminum monoxide rAlO 1.618   1.654 0.036 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.966 0.036 2 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.538 0.036 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.857 0.036 1 2
MgH magnesium monohydride rMgH 1.730   1.766 0.036 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.462 0.038 1 2
PO Phosphorus monoxide rP=O 1.476   1.514 0.038 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.296 0.038 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.705 0.038 1 2
GeH germylidene rHGe 1.588   1.626 0.038 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.392 0.039 5 10
As2 Arsenic diatomic rAs#As 2.103   2.142 0.039 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.098 0.040 12 13
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.401 0.040 1 2
MgS magnesium sulfide rMgS 2.143   2.182 0.040 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.642 0.040 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.507 0.041 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.970 0.041 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.846 0.042 8 9
CHClCCl2 Trichloroethylene rCCl 1.720   1.762 0.042 2 5
Li2 Lithium diatomic rLiLi 2.673   2.715 0.042 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.120 0.042 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.550 0.043 1 2
SiH3F monofluorosilane rSiF 1.595   1.637 0.043 1 2
F2O Difluorine monoxide rFO 1.405   1.448 0.043 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.868 0.043 1 2
PS phosphorus sulfide rP=S 1.900   1.943 0.043 1 2
AlS Aluminum sulfide rAlS 2.029   2.072 0.043 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.598 0.044 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.654 0.045 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.459 0.046 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.658 0.046 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.655 0.048 1 2
MgF Magnesium monofluoride rMgF 1.750   1.798 0.048 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.813 0.049 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.824 0.049 1 2
SiF silicon monofluoride rSiF 1.604   1.654 0.050 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.100 0.050 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.992 0.050 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.083 0.050 1 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.705 0.051 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.071 0.051 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.977 0.052 1 4
SSO Disulfur monoxide rS=O 1.456   1.509 0.053 1 2
PO- phosphorus monoxide anion rOP 1.540   1.593 0.053 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.644 0.054 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.485 0.054 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.844 0.054 1 3
PF phosphorus monofluoride rFP 1.593   1.647 0.054 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.859 0.055 5 8
CCl carbon monochloride rCCl 1.649   1.705 0.055 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.980 0.056 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.991 0.057 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.802 0.057 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.558 0.057 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.654 0.058 1 2
SO Sulfur monoxide rS=O 1.481   1.540 0.058 1 2
CCl2O Phosgene rCCl 1.737   1.797 0.061 2 3
MgCl magnesium monochloride rMgCl 2.199   2.262 0.062 1 2
As4 Arsenic tetramer rAsAs 2.435   2.498 0.063 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.194 0.064 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.101 0.064 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.842 0.065 1 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.801 0.065 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.828 0.066 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.127 0.066 1 2
S2 Sulfur diatomic rS=S 1.889   1.957 0.067 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.203 0.067 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.482 0.068 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.234 0.068 1 2
SF Monosulfur monofluoride rSF 1.599   1.668 0.068 1 2
CCl2 dichloromethylene rCCl 1.711   1.781 0.070 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.681 0.071 1 2
HNO3 Nitric acid rNO 1.406   1.477 0.071 1 2
BrO Bromine monoxide rOBr 1.718   1.790 0.072 1 2
PCl phosphorus chloride rPCl 2.018   2.090 0.072 1 2
MgOH magnesium hydroxide rMgO 1.767   1.840 0.073 1 2
SSO Disulfur monoxide rS=S 1.884   1.960 0.076 2 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.824 0.077 1 3
HOBr Hypobromous acid rBrO 1.834   1.911 0.077 2 3
Si2 Silicon diatomic rSiSi 2.246   2.324 0.078 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.242 0.078 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.839 0.080 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.892 0.082 1 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.482 0.082 2 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.730 0.084 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.632 0.087 1 4
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.861 0.087 1 3
HOCl hypochlorous acid rClO 1.691   1.778 0.088 1 3
Br2 Bromine diatomic rBrBr 2.281   2.369 0.088 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.717 0.088 1 2
IF Iodine monofluoride rFI 1.910   2.000 0.090 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.495 0.091 1 4
SCl sulfur monochloride rSCl 1.975   2.066 0.091 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.623 0.093 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.892 0.094 1 4
CH3ONO Methyl nitrite rNO 1.398   1.493 0.095 2 6
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.231 0.095 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.987 0.096 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.501 0.099 1 4
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.568 0.099 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.687 0.102 1 3
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.424 0.103 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.095 0.107 1 2
I2 Iodine diatomic rII 2.665   2.775 0.109 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.833 0.112 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.813 0.124 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.805 0.164 1 3
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.247 0.166 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.781 0.183 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.314 0.274 1 3
C3H3NO Oxazole rCH 1.075   1.400 0.325 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.426 0.339 1 2
467 molecules.