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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 BLYP/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.111 -0.419 5 13
C5H10 2-Pentene, (E)- rCC 1.576   1.540 -0.036 11 15
C6H6 Fulvene rCH 1.130 ±0.030 1.100 -0.030 2 7
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.239 -0.025 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.448 -0.024 6 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.536 -0.024 3 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.223 -0.023 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.105 -0.021 3 7
C6H5OCH3 Anisole rCO 1.399   1.381 -0.018 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.518 -0.018 1 5
CaH Calcium monohydride rCaH 2.003 ±0.000 1.991 -0.012 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.549 -0.012 1 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.764 -0.012 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.916 -0.010 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.104 -0.008 1 5
C7H16 heptane rCH 1.121 ±0.007 1.114 -0.007 1 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.498 -0.007 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.507 -0.007 1 8
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.438 -0.007 7 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.526 -0.005 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.509 -0.005 3 9
CaC Calcium monocarbide rC#Ca 2.302   2.297 -0.005 1 2
C5H9N Pentanenitrile rCC 1.478   1.473 -0.005 4 6
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.110 -0.005 2 6
C9H8 Indene rCC 1.415 ±0.170 1.411 -0.004 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.113 -0.004 1 5
C2H2O2 Ethanedial rCH 1.132   1.129 -0.003 1 3
NaLi lithium sodium rLiNa 2.889   2.887 -0.002 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.103 -0.002 1 7
C3H8O2 1,3-Propanediol rOH 0.980   0.979 -0.001 6 8
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.103 -0.001 1 7
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.512 -0.001 9 10
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.550 -0.001 9 12
N(CH3)3 Trimethylamine rCH 1.109   1.109 0.000 2 8
LiOH lithium hydroxide rOH 0.969   0.969 0.000 1 3
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.111 0.000 3 4
CH3COCl Acetyl Chloride rCH 1.105   1.106 0.001 2 5
C4H4N2 Succinonitrile rCC 1.561   1.563 0.002 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.101 0.002 1 6
C6H5OCH3 Anisole rCO 1.433   1.435 0.002 7 8
C4H5N (E)-2-Butenenitrile rCC 1.432   1.434 0.002 8 10
C4H4N2 1,3-Diazine rC:N 1.350   1.353 0.003 3 5
CrH Chromium hydride rHCr 1.655 ±0.001 1.658 0.003 1 2
C3H6O Propylene oxide rCC 1.513   1.517 0.004 2 6
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.372 0.004 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.534 0.004 1 3
C5H8 Cyclopentene rCC 1.518   1.523 0.005 2 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.222 0.005 2 5
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.334 0.005 1 4
C10H8 Azulene rC:C 1.414   1.419 0.005 7 9
CH3CH2CHO Propanal rCH 1.103   1.108 0.005 1 6
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.431 0.005 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.511 0.005 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.513 0.005 2 6
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.376 0.006 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.481 0.006 3 4
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.320 0.006 1 2
C5H5N Pyridine rC:C 1.400   1.407 0.007 2 5
B2H6 Diborane rBH 1.200   1.207 0.007 1 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.525 0.007 3 7
CH3NH2 methyl amine rCN 1.471 ±0.003 1.478 0.007 1 2
C4H4N2 Succinonitrile rCC 1.465   1.473 0.008 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.894 0.008 1 2
C8H8 cubane rCH 1.097   1.105 0.008 1 9
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.353 0.008 1 2
CH3ONO Methyl nitrite rCH 1.102   1.111 0.009 1 4
C2H3Cl Ethene, chloro- rCH 1.090   1.099 0.009 1 4
CH3COCl Acetyl Chloride rC=O 1.187   1.196 0.009 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.359 0.009 1 4
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.424 0.009 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.096 0.009 11 12
C7H16 heptane rCC 1.534   1.544 0.010 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.486 0.010 5 6
C5H12O Butane, 1-methoxy- rCO 1.415   1.425 0.010 3 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.358 0.010 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.485 0.010 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.746 0.010 1 2
CH3ONO Methyl nitrite rCO 1.437   1.447 0.010 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.039 0.010 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.526 0.011 5 6
C3H7SH 1-Propanethiol rCC 1.529   1.540 0.011 7 10
CH3CH2CHO Propanal rCH 1.105   1.116 0.011 2 8
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.102 0.011 3 9
LiOH lithium hydroxide rLiO 1.582   1.593 0.011 1 2
CH3CH2OH Ethanol rCH 1.098   1.109 0.011 1 6
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.337 0.011 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.481 0.011 1 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.535 0.011 1 3
CH3ONO Methyl nitrite rN=O 1.182   1.193 0.011 6 7
C3H4N2 1H-Pyrazole rCH 1.082   1.094 0.012 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.102 0.012 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.112 0.012 3 6
CH3CH2CHO Propanal rCH 1.096   1.108 0.012 1 5
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.104 0.012 2 7
C4H4N2 1,3-Diazine rCH 1.087   1.099 0.012 1 7
C10H8 Azulene rC:C 1.398   1.410 0.012 1 3
C4H10O Ethoxy ethane rCC 1.517   1.529 0.012 2 4
C5H6 Propellane rCC 1.525 ±0.002 1.537 0.012 1 2
HClO4 perchloric acid rOH 0.980   0.992 0.012 3 6
C3H4N2 1H-Pyrazole rCH 1.083   1.095 0.012 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.100 0.012 2 3
C2H2O2 Ethanedial rCC 1.526   1.539 0.013 1 2
C6H12 Cyclohexane rCH 1.101   1.114 0.013 1 7
CH2CHCH2CH3 1-Butene rCC 1.536   1.549 0.013 1 2
CH2 Methylene rCH 1.085   1.098 0.013 1 2
CH2NH Methanimine rCH 1.103   1.116 0.013 1 3
C3H4N2 1H-Pyrazole rCH 1.080   1.093 0.013 3 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.559 0.013 1 2
CH3CH2CHO Propanal rCC 1.523   1.536 0.013 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.607 0.013 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.544 0.013 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.418 0.013 2 9
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.424 0.013 1 2
CCl2O Phosgene rC=O 1.177   1.190 0.013 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.103 0.013 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.111 0.013 3 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.578 0.013 3 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.111 0.014 5 6
CH3CH2CHO Propanal rCC 1.509   1.523 0.014 2 3
CH3NO3 Methyl nitrate rCH 1.095   1.109 0.014 5 8
C6H6 Fulvene rC=C 1.355 ±0.004 1.369 0.014 3 5
CH2CO Ketene rCH 1.083   1.096 0.014 1 4
C4H6 Cyclobutene rCC 1.517   1.531 0.014 1 3
CH3CCH propyne rCH 1.096   1.110 0.014 1 5
C6H5OH phenol rC:C 1.398   1.412 0.014 1 2
CH3NC methyl isocyanide rCH 1.094   1.108 0.014 1 4
C4H8O2 Ethyl acetate rCC 1.508   1.522 0.014 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.988 0.014 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.384 0.014 1 5
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.223 0.014 1 6
CH3ONO Methyl nitrite rCH 1.090   1.105 0.015 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.033 0.015 2 6
C3H4O Cyclopropanone rCC 1.575   1.590 0.015 3 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.495 0.015 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.187 0.015 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.529 0.015 1 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.268 0.015 1 2
CH3NO nitrosomethane rCH 1.094   1.109 0.015 1 4
C6H6 Fulvene rCC 1.470 ±0.004 1.485 0.015 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.108 0.015 4 8
C2H2 Acetylene rCH 1.063   1.078 0.015 1 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.413 0.015 1 3
C5H6 Propellane rCC 1.596 ±0.005 1.611 0.015 2 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.579 0.015 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.157 0.015 1 3
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.097 0.015 2 5
H2CSe Selenoformaldehyde rHC 1.090   1.106 0.015 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.109 0.015 4 10
CH3CHS Thioacetaldehyde rCH 1.090   1.105 0.015 2 5
C4H8 cyclobutane rCH 1.093   1.109 0.016 1 5
LiH Lithium Hydride rLiH 1.595 ±0.000 1.611 0.016 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.114 0.016 2 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.107 0.016 2 5
CN Cyano radical rC#N 1.172   1.188 0.016 1 2
C4H6O Cyclobutanone rCC 1.556   1.572 0.016 3 5
NO+ nitric oxide cation rN=O 1.066   1.082 0.016 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.111 0.016 2 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.079 0.017 4 5
C3H3NO Oxazole rCO 1.357 ±0.003 1.374 0.017 1 2
C3H8 Propane rCH 1.096   1.113 0.017 1 4
C4H6 Cyclobutene rCH 1.094   1.111 0.017 3 7
C10H8 Azulene rCH 1.080   1.096 0.017 9 17
BO boron monoxide rB=O 1.205   1.221 0.017 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.109 0.017 4 11
C6H5OH phenol rCH 1.082   1.099 0.017 4 11
C10H8 Azulene rCH 1.084   1.101 0.017 4 14
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.107 0.017 1 4
C3H6 Cyclopropane rCH 1.083   1.100 0.017 1 4
C4H10O Ethoxy ethane rCH 1.092   1.109 0.017 4 10
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.102 0.017 1 2
C2H2 Acetylene rC#C 1.203   1.220 0.017 1 2
C10H8 naphthalene rC:C 1.410   1.427 0.017 2 3
BeH beryllium monohydride rBeH 1.343   1.360 0.017 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.109 0.017 1 3
C6H5OH phenol rCO 1.364   1.381 0.017 1 7
CH3OCHO methyl formate rCH 1.101   1.118 0.017 3 8
C6H6 Fulvene rCH 1.080 ±0.005 1.097 0.017 5 11
C6H8 1,4-Cyclohexadiene rCH 1.100   1.117 0.017 1 11
C4H8 cyclobutane rCH 1.091   1.108 0.017 1 6
C6H12 Cyclohexane rCH 1.093   1.111 0.017 1 13
CH3OCHO methyl formate rCH 1.086   1.104 0.018 1 5
O2+ diatomic oxygen cation rOO 1.116   1.134 0.018 1 2
CH3CCH propyne rCH 1.060   1.078 0.018 3 4
C4H6 Cyclobutene rCH 1.083   1.101 0.018 1 5
CH3CH(NH2)COOH Alanine rCC 1.544   1.562 0.018 3 4
HO2 Hydroperoxy radical rOO 1.331   1.348 0.018 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.096 0.018 3 9
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.120 0.018 1 6
C6H5OH phenol rCH 1.084   1.102 0.018 2 9
OCSe Carbonyl selenide rC=O 1.159   1.177 0.018 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.110 0.018 3 9
NO Nitric oxide rN=O 1.154 ±0.000 1.172 0.018 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.113 0.018 1 4
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.339 0.018 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.242 0.018 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.133 0.018 1 2
ClCN chlorocyanogen rC#N 1.161   1.179 0.018 2 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.198 0.018 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.546 0.018 1 3
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.528 0.018 2 3
CH3NO3 Methyl nitrate rCH 1.088   1.107 0.019 5 6
C5H10 2-Pentene, (Z)- rCH 1.092   1.111 0.019 1 2
BN boron nitride rB=N 1.325   1.344 0.019 1 2
C5H5N Pyridine rC:C 1.390   1.409 0.019 3 5
C3H3NO Oxazole rCH 1.073 ±0.001 1.092 0.019 5 8
C2H5F fluoroethane rCH 1.090 ±0.007 1.109 0.019 2 7
C4H10O Ethoxy ethane rCH 1.090   1.109 0.019 4 12
C3H7SH 1-Propanethiol rCH 1.090   1.109 0.019 8 10
B2H6 Diborane rBH 1.320   1.339 0.019 1 3
C2H5N Aziridine rCH 1.083   1.102 0.019 3 5
N3 azide radical rNN 1.181   1.200 0.019 1 2
C2H5N Aziridine rCH 1.084   1.103 0.019 3 6
CO Carbon monoxide rC#O 1.128 ±0.000 1.147 0.019 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.109 0.019 9 11
CH3NO nitrosomethane rCH 1.092   1.111 0.019 1 5
CH3CH2CHO Propanal rCH 1.115   1.134 0.019 3 10
C3H3NO Oxazole rCH 1.075 ±0.001 1.094 0.019 2 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.110 0.019 2 6
HCCl Chloromethylene rCH 1.119 ±0.036 1.138 0.019 1 3
C2H3Cl Ethene, chloro- rCH 1.079   1.098 0.019 2 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.094 0.019 4 7
CN- cyanide anion rC#N 1.177 ±0.004 1.196 0.019 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.110 0.019 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.110 0.019 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.222 0.019 2 4
C3H7SH 1-Propanethiol rCH 1.092   1.111 0.019 5 7
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.111 0.019 3 6
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.118 0.019 1 6
N2 Nitrogen diatomic rN#N 1.098   1.117 0.019 1 2
C4H10O Ethoxy ethane rCH 1.100   1.120 0.020 2 6
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.357 0.020 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.119 0.020 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.102 0.020 1 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.106 0.020 2 7
CH2CO Ketene rC=O 1.162   1.182 0.020 2 3
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.349 0.020 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.109 0.020 4 10
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.120 0.020 3 8
C2H2+ acetylene cation rCH 1.077 ±0.005 1.097 0.020 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.109 0.020 9 10
CH4 Methane rCH 1.087 ±0.001 1.107 0.020 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.525 0.020 1 2
CH3CHO Acetaldehyde rCH 1.086   1.106 0.020 2 5
C4H10O Propane, 2-methoxy- rCH 1.095   1.115 0.020 1 2
C3H4 cyclopropene rCH 1.088   1.108 0.020 1 6
BH3 boron trihydride rBH 1.190   1.210 0.020 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.100 0.020 2 6
C10H8 Azulene rCH 1.083   1.103 0.020 5 15
CH2CHCH2CH3 1-Butene rCC 1.493   1.514 0.021 2 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.358 0.021 3 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.103 0.021 1 3
CH3CHO Acetaldehyde rCH 1.114   1.135 0.021 1 4
C10H8 Azulene rCH 1.081   1.102 0.021 1 11
C4H4N2 1,3-Diazine rCH 1.082   1.103 0.021 2 8
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.537 0.021 10 13
CH2O2 Dioxirane rOO 1.516 ±0.003 1.536 0.021 4 5
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.938 0.021 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.437 0.021 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.518 0.021 1 2
CH3CH2OH Ethanol rCH 1.088   1.109 0.021 1 5
CH2O2 Dioxirane rCO 1.388 ±0.004 1.409 0.021 1 4
C3H4 cyclopropene rCH 1.072   1.093 0.021 2 4
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.107 0.021 1 5
C4H10O Ethoxy ethane rCO 1.411   1.432 0.021 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.098 0.021 2 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.112 0.021 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.110 0.022 4 6
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.118 0.022 1 5
C5H10 2-Pentene, (Z)- rCC 1.490   1.512 0.022 8 14
HF Hydrogen fluoride rHF 0.917 ±0.000 0.939 0.022 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.214 0.022 2 4
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.100 0.022 3 8
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.338 0.022 1 3
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.078 0.022 6 7
HNCO Isocyanic acid rC=O 1.164   1.186 0.022 3 4
H2O Water rOH 0.958 ±0.000 0.980 0.022 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.114 0.022 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.107 0.022 2 4
C3H6 Cyclopropane rCC 1.501   1.523 0.022 1 2
CH3OCHO methyl formate rCO 1.437   1.460 0.023 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.110 0.023 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.225 0.023 2 4
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.496 0.023 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.112 0.023 1 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.498 0.023 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.776 0.023 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.503 0.023 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.038 0.024 1 2
C6H5OH phenol rCH 1.076   1.100 0.024 3 10
C4H4N2 1,3-Diazine rCH 1.079   1.103 0.024 3 9
CH3CH2O Ethoxy radical rCH 1.085   1.109 0.024 1 5
C4H6 Methylenecyclopropane rCC 1.457   1.482 0.025 2 5
CH3CH2O Ethoxy radical rCH 1.086   1.111 0.025 1 4
CaO Calcium monoxide rOCa 1.822   1.847 0.025 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.353 0.025 2 6
HO2 Hydroperoxy radical rOH 0.971   0.996 0.025 1 3
CH3NHCH3 Dimethylamine rCH 1.084   1.109 0.025 3 9
HeH+ Helium hydride cation rHHe 0.790   0.815 0.025 1 2
HS+ sulfur monohydride cation rSH 1.374   1.399 0.025 1 2
SiH3Cl chlorosilane rSiH 1.475   1.500 0.025 1 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.191 0.025 2 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.560 0.025 1 2
H2CS Thioformaldehyde rC=S 1.611   1.636 0.025 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.489 0.025 1 2
SiH3F monofluorosilane rSiH 1.476   1.502 0.025 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.124 0.026 3 5
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.105 0.026 1 9
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.433 0.026 2 3
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.112 0.026 3 5
D2 Deuterium diatomic rDD 0.742   0.768 0.026 1 2
H2 Hydrogen diatomic rHH 0.741   0.768 0.026 1 2
HOBr Hypobromous acid rOH 0.961   0.987 0.026 1 2
HD Deuterium hydride rDH 0.741   0.768 0.026 1 2
C10H8 Azulene rC:C 1.377   1.404 0.026 5 7
MgH+ magnesium monohydride cation rMgH 1.652   1.678 0.026 1 2
DO Hydroxyl-d rDO 0.970   0.996 0.026 1 2
OH Hydroxyl radical rOH 0.970   0.996 0.026 1 2
BeO beryllium oxide rBe=O 1.331   1.358 0.027 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.736 0.027 1 3
C2H3 vinyl rCH 1.085   1.112 0.027 2 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.388 0.027 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.294 0.027 1 2
CP Carbon monophosphide rC#P 1.562   1.589 0.027 1 2
NF nitrogen fluoride rNF 1.317   1.344 0.027 1 2
LiO lithium oxide rLiO 1.688   1.715 0.027 1 2
O2 Oxygen diatomic rO=O 1.208   1.235 0.027 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.319 0.027 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.120 0.027 1 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.579 0.028 3 6
NH2CONH2 Urea rNH 0.998   1.026 0.028 4 8
NS+ nitrogen sulfide cation rNS 1.440   1.468 0.028 1 2
BF3 Borane, trifluoro- rBF 1.307   1.335 0.028 1 2
C2 Carbon diatomic rC=C 1.243   1.271 0.028 1 2
FO Oxygen monofluoride rFO 1.354   1.383 0.028 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.724 0.029 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.379 0.029 1 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.113 0.029 1 2
BeS beryllium sulfide rBe=S 1.742   1.770 0.029 1 2
CF Fluoromethylidyne rCF 1.276   1.305 0.029 1 2
C4H6O Cyclobutanone rCC 1.527   1.556 0.029 2 3
C3H7N Cyclopropylamine rCH 1.080   1.109 0.029 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.582 0.029 1 2
SiN Silicon nitride rSiN 1.575   1.604 0.029 1 2
C10H8 Azulene rC:C 1.484   1.513 0.029 7 8
P2H4 Diphosphine rPH 1.417   1.447 0.030 1 3
CH3OCHO methyl formate rCO 1.334   1.364 0.030 2 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.722 0.030 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.375 0.030 2 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.539 0.030 2 3
BeCl beryllium monochloride rBeCl 1.797   1.827 0.030 1 2
SiC silicon monocarbide rCSi 1.722   1.753 0.031 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.453 0.031 5 14
PN Phosphorus mononitride rP#N 1.491   1.522 0.031 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.446 0.031 1 2
NH2F monofluoroamine rNF 1.433   1.464 0.031 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.375 0.031 2 3
F2 Fluorine diatomic rFF 1.412   1.443 0.031 1 2
NH Imidogen rNH 1.036   1.068 0.032 1 2
P2H4 Diphosphine rPH 1.414   1.446 0.032 1 4
BS boron sulfide rBS 1.609   1.641 0.032 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.679 0.032 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.425 0.032 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.361 0.032 1 3
CH3CH2OH Ethanol rCH 1.086   1.119 0.033 2 8
SiH2F2 difluorosilane rSiH 1.462   1.494 0.033 1 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.493 0.033 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.307 0.033 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.307 0.033 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.517 0.033 4 11
ClCN chlorocyanogen rCCl 1.629   1.662 0.033 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.454 0.033 1 2
H2Se Hydrogen selenide rSeH 1.460   1.494 0.034 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.559 0.034 1 3
CS carbon monosulfide rC#S 1.535   1.569 0.034 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.710 0.034 1 2
HS Mercapto radical rSH 1.341   1.375 0.034 1 2
BH Boron monohydride rBH 1.232   1.267 0.034 1 2
CH Methylidyne rCH 1.120   1.154 0.035 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.532 0.035 1 2
DS Mercapto-d rSD 1.341   1.375 0.035 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.483 0.035 1 2
MgH magnesium monohydride rMgH 1.730   1.764 0.035 1 2
C3H5 Allyl radical rCH 1.069   1.104 0.035 1 2
C4H4N2 Pyridazine rCH 1.064   1.099 0.035 1 5
PH phosphorus monohydride rPH 1.422   1.458 0.036 1 2
C3O2 Carbon suboxide rC=O 1.146   1.183 0.037 2 4
N(CH3)3 Trimethylamine rCH 1.088   1.125 0.037 2 5
CHClCCl2 Trichloroethylene rCCl 1.712   1.749 0.037 2 6
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.913 0.038 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.353 0.038 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.549 0.039 1 2
P2 Phosphorus diatomic rP#P 1.893   1.932 0.039 1 2
HS- mercapto anion rSH 1.343   1.382 0.039 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.392 0.039 5 10
C3O2 Carbon suboxide rC=C 1.251   1.291 0.040 1 2
As2 Arsenic diatomic rAs#As 2.103   2.142 0.040 1 2
AlN Aluminum nitride rN#Al 1.786   1.826 0.040 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.555 0.040 1 3
NSe Nitrogen monoselenide rN=Se 1.652   1.693 0.041 1 2
SiH Silylidyne rSiH 1.520   1.561 0.041 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.761 0.041 1 2
Li2 Lithium diatomic rLiLi 2.673   2.715 0.042 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.300 0.042 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.213 0.042 1 2
F2O Difluorine monoxide rFO 1.405   1.447 0.042 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.547 0.042 1 2
GeO Germanium monoxide rOGe 1.625   1.668 0.043 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.848 0.044 8 9
GeH germylidene rGeH 1.588   1.632 0.044 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.132 0.044 2 7
CHClCCl2 Trichloroethylene rCCl 1.720   1.764 0.044 2 5
B2 Boron diatomic rBB 1.590   1.634 0.044 1 2
C5H8O Cyclopentanone rCC 1.504   1.549 0.045 2 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.820 0.045 1 2
AlH aluminum monohydride rAlH 1.648   1.693 0.046 1 2
OH- hydroxide anion rOH 0.964   1.010 0.046 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.553 0.046 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.067 0.046 1 2
BeF Beryllium monofluoride rBeF 1.361   1.408 0.047 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.720 0.047 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.105 0.047 12 13
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.815 0.048 1 4
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.126 0.049 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.992 0.050 1 2
AlC Aluminum carbide rC=Al 1.955   2.006 0.051 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.561 0.051 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.977 0.052 1 4
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.664 0.052 1 3
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.763 0.052 1 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.987 0.053 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.816 0.053 1 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.515 0.053 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.843 0.053 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.983 0.053 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.879 0.054 1 2
PS phosphorus sulfide rP=S 1.900   1.954 0.054 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.785 0.054 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.497 0.054 1 2
AlO Aluminum monoxide rAlO 1.618   1.672 0.054 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.067 0.055 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.751 0.055 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.480 0.056 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.980 0.056 1 3
GeF Germanium monofluoride rFGe 1.745   1.802 0.057 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.862 0.058 5 8
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.913 0.058 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.665 0.058 1 2
CCl2O Phosgene rCCl 1.737   1.796 0.059 2 3
AlS Aluminum sulfide rAlS 2.029   2.089 0.060 1 2
PO Phosphorus monoxide rP=O 1.476   1.536 0.060 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.657 0.061 1 2
CCl carbon monochloride rCCl 1.649   1.710 0.061 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.797 0.061 1 2
HNO3 Nitric acid rNO 1.406   1.469 0.063 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.703 0.064 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.997 0.065 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.642 0.065 1 5
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.721 0.066 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.232 0.066 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.117 0.067 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.829 0.067 1 3
As4 Arsenic tetramer rAsAs 2.435   2.502 0.067 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.481 0.068 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.535 0.068 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.734 0.069 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.536 0.069 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.104 0.071 1 4
SiH3F monofluorosilane rSiF 1.595   1.666 0.071 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.777 0.071 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.882 0.072 1 3
S2 Sulfur diatomic rS=S 1.889   1.961 0.072 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.092 0.072 1 3
PCl phosphorus chloride rPCl 2.018   2.090 0.073 1 2
CCl2 dichloromethylene rCCl 1.711   1.785 0.073 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.832 0.073 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.628 0.074 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.684 0.074 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.231 0.074 1 2
SSO Disulfur monoxide rS=O 1.456   1.530 0.074 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.170 0.074 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.772 0.074 1 3
HOBr Hypobromous acid rBrO 1.834   1.909 0.075 2 3
PF phosphorus monofluoride rFP 1.593   1.667 0.075 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.852 0.075 1 4
SF Monosulfur monofluoride rSF 1.599   1.674 0.075 1 2
SO Sulfur monoxide rS=O 1.481   1.556 0.075 1 2
BrO Bromine monoxide rOBr 1.718   1.794 0.076 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.507 0.076 1 2
Si2 Silicon diatomic rSiSi 2.246   2.323 0.077 1 2
SiF silicon monofluoride rSiF 1.604   1.682 0.077 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.526 0.078 5 6
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.241 0.078 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.350 0.078 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.826 0.079 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.141 0.079 1 2
PF2 Phosphorus difluoride rPF 1.579   1.660 0.080 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.727 0.081 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.879 0.081 1 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.672 0.082 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.710 0.082 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.616 0.082 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.150 0.083 1 2
PO- phosphorus monoxide anion rOP 1.540   1.623 0.083 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.436 0.083 1 2
SCl sulfur monochloride rSCl 1.975   2.059 0.083 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.138 0.084 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.215 0.085 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.209 0.085 1 5
PF+ phosphorus monofluoride cation rFP 1.500   1.587 0.087 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.683 0.087 1 3
CH3ONO Methyl nitrite rNO 1.398   1.485 0.087 2 6
Br2 Bromine diatomic rBrBr 2.281   2.368 0.087 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.382 0.087 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.502 0.088 1 2
SSO Disulfur monoxide rS=S 1.884   1.974 0.089 2 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.226 0.090 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.982 0.091 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.747 0.091 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.105 0.092 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.083 0.095 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.497 0.095 1 4
PCl5 Phosphorus pentachloride rPCl 2.020   2.120 0.100 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.501 0.101 2 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.182 0.102 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.647 0.102 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.634 0.104 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.820 0.107 1 4
CFCl chlorofluoromethylene rCCl 1.714   1.822 0.108 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.513 0.109 1 4
BrF3 Bromine trifluoride rFBr 1.721   1.830 0.109 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.695 0.109 1 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.168 0.109 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.654 0.115 1 5
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.766 0.163 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.806 0.165 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.771 0.173 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.344 0.304 1 3
C4H10O Methyl propyl ether rCH 1.099   1.424 0.325 1 2
538 molecules.