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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
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
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 rHCa 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 rHSc 1.775 ±0.000 1.764 -0.012 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.916 -0.010 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.368 -0.009 5 7
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
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
LiCl- lithium chloride anion rLiCl 2.180   2.176 -0.004 1 2
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
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
CH3OCl methyl hypochlorite rHC 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
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
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
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
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.096 0.006 1 3
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.351 0.006 2 3
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
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.525 0.007 3 7
B2H6 Diborane rBH 1.200   1.207 0.007 1 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.478 0.007 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.336 0.007 1 7
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.226 0.007 1 4
C8H8 cubane rCH 1.097   1.105 0.008 1 9
C6H8 1,3-Cyclohexadiene rCC 1.466   1.474 0.008 2 3
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
C3H4N2 1H-Imidazole rCN 1.382   1.390 0.008 1 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.353 0.008 1 2
CH3ONO Methyl nitrite rCH 1.102   1.111 0.009 1 4
CH2CHCl 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
C6H8 1,3-Cyclohexadiene rCH 1.100   1.109 0.009 5 11
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
CH3ONO Methyl nitrite rCO 1.437   1.447 0.010 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.540 0.011 7 10
CH3CH2CHO Propanal rCH 1.105   1.116 0.011 2 8
C6H8 1,3-Cyclohexadiene rCH 1.090   1.101 0.011 1 7
C4H10O Methyl propyl ether rCO 1.413   1.424 0.011 1 9
CH3CH2OH Ethanol rCH 1.098   1.109 0.011 1 6
BeH2 beryllium dihydride rHBe 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
C4H10O Methyl propyl ether rCC 1.530   1.542 0.012 5 13
CH2PH H2CPH rCH 1.090 ±0.015 1.102 0.012 1 3
CH3CH2CHO Propanal rCH 1.096   1.108 0.012 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.112 0.012 3 6
C4H10O Methyl propyl ether rCH 1.107   1.119 0.012 10 11
C4H4N2 1,3-Diazine rCH 1.087   1.099 0.012 1 7
C4H10O Ethoxy ethane rCC 1.517   1.529 0.012 2 4
HClO4 perchloric acid rHO 0.980   0.992 0.012 3 6
C3H4N2 1H-Pyrazole rCH 1.083   1.095 0.012 5 6
C2H2O2 Ethanedial rCC 1.526   1.538 0.012 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.100 0.012 2 3
CH3CH2CHO Propanal rCC 1.509   1.522 0.013 2 3
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
CH3CH2CH2CH3 Butane rCC 1.531   1.544 0.013 1 2
CH3CH2CHO Propanal rCC 1.523   1.536 0.013 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.099 0.013 3 7
CCl2O Phosgene rC=O 1.177   1.190 0.013 1 2
CH2PH H2CPH 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
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.425 0.014 1 2
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
C3H4N2 1H-Imidazole rCH 1.079   1.093 0.014 3 4
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.282 0.014 1 2
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
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.484 0.014 1 2
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
C4H10O Methyl propyl ether rCH 1.093   1.108 0.015 5 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.495 0.015 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.529 0.015 1 4
C3H4N2 1H-Imidazole rCN 1.377   1.392 0.015 3 9
C6H6 Fulvene rCC 1.470 ±0.004 1.485 0.015 1 3
C2H2 Acetylene rCH 1.063   1.078 0.015 1 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.413 0.015 1 3
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
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
C3H4N2 1H-Imidazole rCH 1.079   1.095 0.016 7 8
CH3CHS Thioacetaldehyde rCH 1.098   1.114 0.016 2 6
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
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.102 0.016 3 8
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
C3H8 Propane rCH 1.096   1.113 0.017 1 4
C4H6 Cyclobutene rCH 1.094   1.111 0.017 3 7
BO boron monoxide rB=O 1.205   1.221 0.017 1 2
C6H5OH phenol rCH 1.082   1.099 0.017 4 11
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
C2H2 Acetylene rC#C 1.203   1.220 0.017 1 2
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
C3H4N2 1H-Imidazole rCN 1.364   1.382 0.017 8 9
C3H4N2 1H-Imidazole rCH 1.078   1.095 0.017 5 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
C4H10O Methyl propyl ether rCH 1.094   1.112 0.018 13 14
CH3CCH propyne rCH 1.060   1.078 0.018 3 4
C4H6 Cyclobutene rCH 1.083   1.101 0.018 1 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.102 0.018 2 6
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
C6H5OH phenol rCH 1.084   1.102 0.018 2 9
OCSe Carbonyl selenide rC=O 1.159   1.177 0.018 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.172 0.018 1 2
BH+ boron monohydride cation rHB 1.215   1.233 0.018 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.110 0.018 3 9
C2H5F fluoroethane rCH 1.095 ±0.007 1.113 0.018 1 4
C4H10O Methyl propyl ether rCH 1.091   1.109 0.018 5 8
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
C4H10O Methyl propyl ether rCC 1.516   1.534 0.018 10 13
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.546 0.018 1 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
B2H6 Diborane rBH 1.320   1.339 0.019 1 3
C5H5N Pyridine rC:C 1.390   1.409 0.019 3 5
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
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
CH3CH2CHO Propanal rCH 1.115   1.134 0.019 3 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.109 0.019 9 11
C4H10O Methyl propyl ether rCH 1.099   1.118 0.019 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.110 0.019 2 6
CH2CHCl Ethene, chloro- rCH 1.079   1.098 0.019 2 5
CN- cyanide anion rC#N 1.177 ±0.004 1.196 0.019 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.110 0.019 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.111 0.019 5 7
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
CH2CO Ketene rC=O 1.162   1.182 0.020 2 3
CH3CH2Cl Ethyl chloride rCH 1.086   1.106 0.020 2 7
CH2CHF Ethene, fluoro- rCH 1.082   1.102 0.020 1 4
CH4 Methane rCH 1.087 ±0.001 1.107 0.020 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.109 0.020 9 10
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
CH3CHO Acetaldehyde rCH 1.114   1.134 0.020 1 4
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
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
CH3CH2OH Ethanol rCH 1.088   1.109 0.021 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.518 0.021 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.409 0.021 1 4
C3H4 cyclopropene rCH 1.072   1.093 0.021 2 4
C4H10O Ethoxy ethane rCO 1.411   1.432 0.021 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.112 0.021 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.098 0.021 2 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
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.338 0.022 1 3
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
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 rHSe 1.473 ±0.020 1.496 0.023 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.112 0.023 1 4
SiH4 Silane rSiH 1.480 ±0.000 1.503 0.024 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
HSe Selenium monohydride rHSe 1.475 ±0.010 1.499 0.024 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.103 0.024 3 9
C4H6 Methylenecyclopropane rCC 1.457   1.482 0.025 2 5
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
SH+ sulfur monohydride cation rHS 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 rHAs 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
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.133 0.025 1 5
CH3NHCH3 Dimethylamine rCH 1.098   1.124 0.026 3 5
SiH3F monofluorosilane rSiH 1.476   1.502 0.026 1 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.105 0.026 1 9
CH3OCl methyl hypochlorite rHC 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
C4H10O Methyl propyl ether rCO 1.408   1.434 0.026 9 10
MgH+ magnesium monohydride cation rHMg 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
C3H3NO Oxazole rCO 1.357   1.384 0.027 1 5
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
O2 Oxygen diatomic rO=O 1.208   1.235 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
ArH+ Argon hydride cation rHAr 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
PH+ phosphorus monohydride cation rHP 1.435   1.463 0.028 1 2
C2 Carbon diatomic rC=C 1.243   1.271 0.028 1 2
C5H8 Spiropentane rCC 1.470   1.498 0.028 1 2
FO Oxygen monofluoride rFO 1.354   1.383 0.028 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
SiN Silicon nitride rSiN 1.575   1.604 0.029 1 2
P2H4 H2PPH2 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
CH3CH(NH2)COOH Alanine rCC 1.509   1.539 0.030 2 3
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.378 0.030 1 2
BeCl beryllium chloride rBeCl 1.797   1.827 0.030 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
F2 Fluorine diatomic rFF 1.412   1.443 0.031 1 2
NH Imidogen rNH 1.036   1.068 0.032 1 2
P2H4 H2PPH2 rPH 1.414   1.446 0.032 1 4
BS boron sulfide rBS 1.609   1.641 0.032 1 2
C4H10O Methyl propyl ether rCH 1.086   1.118 0.032 1 4
CH3CH2OH Ethanol rCH 1.086   1.119 0.033 2 8
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.307 0.033 1 2
HCl Hydrogen chloride rHCl 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
H2Se Hydrogen selenide rHSe 1.460   1.494 0.034 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.710 0.034 1 2
CS carbon monosulfide rC#S 1.535   1.569 0.034 1 2
SH Mercapto radical rSH 1.341   1.375 0.034 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.104 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
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   1.459 0.037 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
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.343 0.038 2 4
AsH3 Arsine rHAs 1.511 ±0.000 1.549 0.039 1 2
P2 Phosphorus diatomic rP#P 1.893   1.932 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
C2H Ethynyl radical rCH 1.047   1.086 0.040 1 3
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
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
F2O Difluorine monoxide rFO 1.405   1.447 0.042 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.547 0.042 1 2
C2H Ethynyl radical rC#C 1.217   1.259 0.043 1 2
P2+ phosphorus dimer cation rPP 1.986   2.029 0.044 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.848 0.044 8 9
CHClCCl2 Trichloroethylene rCCl 1.720   1.764 0.044 2 5
GeH germylidene rHGe 1.588   1.632 0.044 1 2
B2 Boron diatomic rBB 1.590   1.634 0.044 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
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.821 0.046 1 2
BeF Beryllium monofluoride rBeF 1.361   1.408 0.047 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.105 0.047 12 13
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
SiO Silicon monoxide rSiO 1.510 ±0.000 1.561 0.051 1 2
AlC Aluminum carbide rC=Al 1.955   2.006 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
CH3Br methyl bromide rCBr 1.934 ±0.000 1.987 0.053 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.816 0.053 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.983 0.053 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.843 0.053 1 3
S2+ sulfur dimer 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
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
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
AlH+ aluminum monohydride cation rHAl 1.602   1.659 0.057 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.862 0.058 5 8
GeF Germanium monofluoride rF-Ge 1.745   1.803 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 1.656 0.060 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
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.100 0.063 1 2
HNO3 Nitric acid rNO 1.406   1.470 0.064 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.642 0.065 1 5
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.232 0.066 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.721 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
SiH3Cl chlorosilane rSiCl 2.051   2.118 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
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.104 0.071 1 4
SiH3F monofluorosilane rSiF 1.595   1.666 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
SSO Disulfur monoxide rS=O 1.456   1.530 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
HOBr Hypobromous acid rBrO 1.834   1.909 0.075 2 3
SO Sulfur monoxide rS=O 1.481   1.556 0.075 1 2
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
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.507 0.076 1 2
BrO Bromine monoxide rOBr 1.718   1.794 0.077 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
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.826 0.079 1 3
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.243 0.079 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.141 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 1.671 0.081 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
HOCl hypochlorous acid rClO 1.691   1.773 0.082 1 3
PO- phosphorus monoxide anion rOP 1.540   1.623 0.083 1 2
SCl sulfur monochloride rSCl 1.975   2.059 0.083 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
CH3ONO Methyl nitrite rNO 1.398   1.485 0.087 2 6
Br2 Bromine diatomic rBrBr 2.281   2.368 0.087 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.502 0.088 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.226 0.090 1 2
SSO Disulfur monoxide rS=S 1.884   1.974 0.090 2 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.982 0.091 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 dimer 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
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
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
C3H3NO Oxazole rCH 1.075   1.403 0.328 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.424 0.337 1 2
456 molecules.