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/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.600 -0.145 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.713 -0.061 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.208 -0.038 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.093 -0.037 2 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.436 -0.036 6 8
LiOH lithium hydroxide rLiO 1.582   1.547 -0.034 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.743 -0.033 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.537 -0.026 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.900 -0.026 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.554 -0.022 11 15
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.094 -0.018 1 5
C2H2O2 Ethanedial rCH 1.132   1.114 -0.018 1 3
C7H16 heptane rCH 1.121 ±0.007 1.106 -0.015 1 8
GeF Germanium monofluoride rF-Ge 1.745   1.731 -0.014 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.517 -0.014 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.104 -0.011 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.106 -0.011 1 5
MgOH magnesium hydroxide rMgO 1.767   1.758 -0.009 1 2
C5H9N Pentanenitrile rCC 1.478   1.469 -0.009 4 6
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.095 -0.009 1 7
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.437 -0.008 7 8
N(CH3)3 Trimethylamine rCH 1.109   1.102 -0.007 2 8
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.105 -0.006 3 4
C4H5N (E)-2-Butenenitrile rCC 1.432   1.426 -0.006 8 10
C9H8 Indene rCC 1.415 ±0.170 1.410 -0.005 1 2
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
CH3COCl Acetyl Chloride rCH 1.105   1.100 -0.005 2 5
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.085 -0.005 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.556 -0.004 3 5
CH2CHCl Ethene, chloro- rCH 1.090   1.086 -0.004 1 4
C8H8 cubane rCH 1.097   1.094 -0.003 1 9
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.543 -0.003 1 2
Si2 Silicon diatomic rSiSi 2.246   2.244 -0.002 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.503 -0.002 1 5
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
C4H5NO 3-Methylisoxazole rCC 1.514   1.513 -0.000 1 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.536 -0.000 1 5
CH3ONO Methyl nitrite rCH 1.102   1.102 -0.000 1 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.368 -0.000 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.314 0.000 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.378 0.001 5 7
CH3COCl Acetyl Chloride rCC 1.506   1.507 0.001 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.084 0.001 5 6
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.089 0.002 11 12
C3H4N2 1H-Pyrazole rCH 1.082   1.084 0.002 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.347 0.002 2 3
CH3OCHO methyl formate rCH 1.101   1.103 0.002 3 8
CH2PH H2CPH rCH 1.090 ±0.015 1.092 0.002 1 3
C4H4N2 Succinonitrile rCC 1.465   1.467 0.002 1 3
C3H4N2 1H-Pyrazole rCH 1.080   1.083 0.003 3 4
C6H8 1,3-Cyclohexadiene rCH 1.100   1.103 0.003 5 11
C4H4N2 1,3-Diazine rCH 1.087   1.090 0.003 1 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.100 0.003 5 6
C4H10O Methyl propyl ether rCH 1.107   1.110 0.003 10 11
CH2PH H2CPH rCH 1.090 ±0.015 1.093 0.003 1 4
CH3CH2OH Ethanol rCH 1.098   1.101 0.003 1 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
CH3CH2CHO Propanal rCH 1.105   1.108 0.003 2 8
BH+ boron monohydride cation rHB 1.215   1.218 0.004 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.082 0.004 3 4
C5H10 2-Pentene, (Z)- rCC 1.561   1.565 0.004 1 5
C3H4N2 1H-Imidazole rCH 1.079   1.083 0.004 7 8
LiO lithium oxide rLiO 1.688   1.693 0.004 1 2
C6H5OCH3 Anisole rCO 1.399   1.403 0.004 1 7
C6H6 Fulvene rC=C 1.349 ±0.002 1.353 0.004 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.104 0.004 3 6
CH2 Methylene rCH 1.085   1.090 0.005 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.100 0.005 5 8
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.095 0.005 1 4
CH3CH2CHO Propanal rCH 1.115   1.120 0.005 3 10
CH3CH2CHO Propanal rCH 1.096   1.101 0.005 1 5
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.093 0.005 2 3
C6H12 Cyclohexane rCH 1.101   1.106 0.005 1 7
C3H4N2 1H-Imidazole rCH 1.078   1.083 0.005 5 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.091 0.005 3 7
CH3NHCH3 Dimethylamine rCH 1.098   1.103 0.005 3 7
CH2O2 Dioxirane rCH 1.090 ±0.002 1.096 0.005 1 2
C4H6 Cyclobutene rCH 1.083   1.089 0.006 1 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.101 0.006 2 6
C2H2 Acetylene rCH 1.063   1.069 0.006 1 3
CH3CHO Acetaldehyde rCH 1.114   1.120 0.006 1 4
CH2CO Ketene rCH 1.083   1.089 0.007 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.069 0.007 4 5
C4H10O Methyl propyl ether rCH 1.093   1.100 0.007 5 6
CH3ONO Methyl nitrite rCH 1.090   1.097 0.007 1 3
C3H6O Propylene oxide rCC 1.513   1.520 0.007 2 6
C4H6 Cyclobutene rCH 1.094   1.101 0.007 3 7
CH3NC methyl isocyanide rCH 1.094   1.101 0.007 1 4
C5H5N Pyridine rC:C 1.400   1.407 0.007 2 5
C4H8 cyclobutane rCH 1.093   1.101 0.007 1 5
C2H5N Aziridine rCH 1.083   1.090 0.007 3 5
C6H6 Fulvene rCH 1.080 ±0.005 1.087 0.007 5 11
C3H4 cyclopropene rCH 1.088   1.095 0.007 1 6
C3H6 Cyclopropane rCH 1.083   1.090 0.007 1 4
C3H4 cyclopropene rCH 1.072   1.080 0.008 2 4
B2H6 Diborane rBH 1.320   1.328 0.008 1 3
CH3CCH propyne rCH 1.060   1.068 0.008 3 4
CH3CHS Thioacetaldehyde rCH 1.090   1.098 0.008 2 5
C4H8 cyclobutane rCH 1.091   1.099 0.008 1 6
C2H Ethynyl radical rC#C 1.217   1.225 0.008 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.092 0.008 2 6
C6H5OH phenol rCH 1.082   1.090 0.008 4 11
CH3CCH propyne rCH 1.096   1.104 0.008 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.098 0.008 9 11
C6H6 Fulvene rCH 1.078 ±0.005 1.087 0.009 3 9
C4H4N2 1,3-Diazine rCH 1.082   1.091 0.009 2 8
C3H7SH 1-Propanethiol rCH 1.090   1.099 0.009 8 10
C3H8 Propane rCH 1.096   1.105 0.009 1 4
C2H5N Aziridine rCH 1.084   1.093 0.009 3 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.095 0.009 3 8
C4H10O Methyl propyl ether rCH 1.094   1.103 0.009 13 14
C6H5OH phenol rCH 1.084   1.093 0.009 2 9
CH3CH2Cl Ethyl chloride rCH 1.086   1.096 0.009 2 7
D2 Deuterium diatomic rDD 0.742   0.751 0.009 1 2
C2H2O2 Ethanedial rCC 1.526   1.535 0.009 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.098 0.009 9 10
H2 Hydrogen diatomic rHH 0.741   0.751 0.009 1 2
HD Deuterium hydride rDH 0.741   0.751 0.009 1 2
CH2NN diazomethane rC=N 1.300   1.310 0.010 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.102 0.010 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.099 0.010 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.108 0.010 2 6
C4H10O Ethoxy ethane rCH 1.100   1.110 0.010 2 6
C4H10O Ethoxy ethane rCH 1.092   1.102 0.010 4 10
C2H2 Acetylene rC#C 1.203   1.213 0.010 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.092 0.010 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.110 0.010 1 11
CH3I methyl iodide rCH 1.084 ±0.003 1.094 0.010 1 3
C4H10O Methyl propyl ether rCH 1.099   1.109 0.010 1 2
BH3 boron trihydride rBH 1.190   1.201 0.011 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.106 0.011 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.110 0.011 2 6
CH2NN diazomethane rHC 1.075   1.086 0.011 1 4
C4H10O Ethoxy ethane rCH 1.090   1.101 0.011 4 12
CH2CHCl Ethene, chloro- rCH 1.079   1.090 0.011 2 5
C2H5F fluoroethane rCH 1.090 ±0.007 1.101 0.011 2 7
C2H5F fluoroethane rCH 1.091 ±0.007 1.102 0.011 2 6
C4H10O Methyl propyl ether rCH 1.091   1.102 0.011 5 8
C3H7SH 1-Propanethiol rCH 1.092   1.103 0.011 5 7
C5H10 2-Pentene, (Z)- rCH 1.092   1.103 0.011 1 2
C6H12 Cyclohexane rCH 1.093   1.105 0.011 1 13
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.091 0.011 2 6
CH3NO3 Methyl nitrate rCH 1.088   1.100 0.012 5 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.107 0.012 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.104 0.012 3 9
C6H6 Fulvene rC=C 1.355 ±0.004 1.367 0.012 3 5
C6H5OH phenol rC:C 1.398   1.410 0.012 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.095 0.012 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.492 0.012 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.090 0.013 2 5
CH3OCHO methyl formate rCH 1.086   1.099 0.013 1 5
C6H8 1,3-Cyclohexadiene rCC 1.466   1.479 0.013 2 3
CH3CHO Acetaldehyde rCH 1.086   1.099 0.013 2 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.237 0.013 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.527 0.013 3 9
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.564 0.013 9 12
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.121 0.013 1 5
C4H4N2 1,3-Diazine rCH 1.079   1.092 0.013 3 9
CH4 Methane rCH 1.087 ±0.001 1.100 0.013 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.351 0.014 1 2
CH3CH2OH Ethanol rCH 1.088   1.102 0.014 1 5
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.282 0.014 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.522 0.014 2 6
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.528 0.015 9 10
LiCl- lithium chloride anion rLiCl 2.180   2.195 0.015 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.100 0.015 2 4
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.485 0.015 1 5
C6H5OH phenol rCH 1.076   1.091 0.015 3 10
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.342 0.016 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.486 0.016 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.106 0.016 1 3
C3H7SH 1-Propanethiol rCC 1.529   1.545 0.016 7 10
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.102 0.016 3 5
C5H5N Pyridine rC:C 1.390   1.406 0.016 3 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.361 0.016 1 2
C5H8 Cyclopentene rCC 1.518   1.535 0.017 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.104 0.017 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.204 0.017 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.480 0.017 2 3
C4H4N2 1,3-Diazine rC:N 1.350   1.367 0.017 3 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.354 0.017 3 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.529 0.017 2 5
C4H4N2 Succinonitrile rCC 1.561   1.578 0.017 1 2
MgO magnesium oxide rMgO 1.749   1.767 0.018 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.102 0.018 3 9
CH3NHCH3 Dimethylamine rCH 1.098   1.116 0.018 3 5
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.098 0.018 1 9
CH3NH2 methyl amine rNH 1.018 ±0.001 1.037 0.018 2 6
C2H3 vinyl rCH 1.085   1.103 0.018 2 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.388 0.018 1 2
ClCN chlorocyanogen rC#N 1.161   1.180 0.019 2 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.534 0.020 1 4
MgF Magnesium monofluoride rMgF 1.750   1.770 0.020 1 2
CCl2O Phosgene rC=O 1.177   1.197 0.020 1 2
LiOH lithium hydroxide rOH 0.969   0.990 0.021 1 3
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.496 0.021 3 4
CH3CH2CHO Propanal rCC 1.509   1.530 0.021 2 3
C6H6 Fulvene rCC 1.476 ±0.008 1.498 0.022 5 6
C3H7N Cyclopropylamine rCH 1.080   1.102 0.022 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.351 0.022 1 7
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.372 0.022 1 4
CN Cyano radical rC#N 1.172   1.194 0.022 1 2
BeH beryllium monohydride rBeH 1.343   1.365 0.023 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.116 0.023 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.449 0.023 1 2
C7H16 heptane rCC 1.534   1.557 0.023 1 2
C4H10O Methyl propyl ether rCH 1.086   1.109 0.023 1 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.553 0.023 1 3
NH2CONH2 Urea rNH 0.998   1.021 0.023 4 8
SiH3Cl chlorosilane rSiH 1.475   1.499 0.024 1 3
SiHCl3 Trichlorosilane rSiH 1.464   1.488 0.024 1 2
C4H10O Ethoxy ethane rCC 1.517   1.541 0.024 2 4
C4H10O Methyl propyl ether rCC 1.530   1.554 0.024 5 13
C2 Carbon diatomic rC=C 1.243   1.267 0.024 1 2
CH3CH2OH Ethanol rCH 1.086   1.110 0.024 2 8
CH3CH2CHO Propanal rCC 1.523   1.547 0.024 1 2
C2H Ethynyl radical rCH 1.047   1.071 0.025 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.505 0.025 1 2
BeF Beryllium monofluoride rBeF 1.361   1.386 0.025 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.496 0.026 1 3
C4H4N2 Pyridazine rCH 1.064   1.090 0.026 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.557 0.026 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.544 0.026 3 7
CH3NH2 methyl amine rCN 1.471 ±0.003 1.497 0.026 1 2
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.204 0.027 1 2
C3H8O2 1,3-Propanediol rOH 0.980   1.007 0.027 6 8
C3H5 Allyl radical rCH 1.069   1.096 0.027 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.246 0.027 1 4
NaH sodium hydride rNaH 1.887 ±0.000 1.914 0.028 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.564 0.028 1 2
SiH3F monofluorosilane rSiH 1.476   1.504 0.028 1 3
C4H10O Methyl propyl ether rCC 1.516   1.544 0.028 10 13
N(CH3)3 Trimethylamine rCH 1.088   1.117 0.029 2 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.195 0.029 2 3
N2 Nitrogen diatomic rN#N 1.098   1.127 0.029 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.522 0.029 2 3
C3H4O Cyclopropanone rCC 1.575   1.605 0.030 3 4
BH Boron monohydride rBH 1.232   1.262 0.030 1 2
C4H6O Cyclobutanone rCC 1.556   1.586 0.030 3 5
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.766 0.030 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.408 0.031 3 9
C5H8 Cyclobutane, methylene- rCC 1.524   1.555 0.031 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.547 0.031 10 13
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.528 0.031 1 2
NaLi lithium sodium rLiNa 2.889   2.920 0.031 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.522 0.032 8 14
OCSe Carbonyl selenide rC=O 1.159   1.192 0.033 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.538 0.033 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.416 0.034 1 5
C3H4N2 1H-Imidazole rCN 1.364   1.398 0.034 8 9
CH3CH(NH2)COOH Alanine rCC 1.509   1.543 0.034 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.562 0.034 1 3
C4H6 Methylenecyclopropane rCC 1.457   1.492 0.035 2 5
CH3CH(NH2)COOH Alanine rCC 1.544   1.580 0.036 3 4
C5H8 Spiropentane rCC 1.470   1.506 0.036 1 2
C4H6 Cyclobutene rCC 1.517   1.553 0.036 1 3
CH2NN diazomethane rN=N 1.139   1.176 0.037 2 3
C4H4N2 1,3-Diazine rC:N 1.328   1.365 0.037 2 6
CH2CO Ketene rC=O 1.162   1.199 0.037 2 3
C6H5OH phenol rCO 1.364   1.401 0.037 1 7
NO+ nitric oxide cation rN=O 1.066   1.103 0.037 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.230 0.038 2 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.603 0.038 3 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.573 0.038 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.153 0.038 1 2
C3H6 Cyclopropane rCC 1.501   1.539 0.038 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.167 0.039 1 2
CH Methylidyne rCH 1.120   1.159 0.039 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.098 0.040 12 13
C2H5F fluoroethane rCF 1.398 ±0.007 1.438 0.040 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.750 0.041 1 3
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.514 0.041 1 3
HSe Selenium monohydride rHSe 1.475 ±0.010 1.516 0.041 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.527 0.043 4 11
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.735 0.043 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.638 0.043 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.478 0.043 1 2
BeS beryllium sulfide rBe=S 1.742   1.785 0.043 1 2
MgOH magnesium hydroxide rOH 0.940   0.983 0.043 1 3
SH+ sulfur monohydride cation rHS 1.374   1.418 0.043 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.404 0.043 1 2
HNCO Isocyanic acid rC=O 1.164   1.207 0.043 3 4
BN boron nitride rB=N 1.325   1.369 0.044 1 2
N3 azide radical rNN 1.181   1.225 0.044 1 2
BF3 Borane, trifluoro- rBF 1.307   1.351 0.044 1 2
P2H4 H2PPH2 rPH 1.417   1.461 0.044 1 3
P2H4 H2PPH2 rPH 1.414   1.458 0.044 1 4
NH+ imidogen cation rHN 1.070 ±0.001 1.116 0.046 1 2
BO boron monoxide rB=O 1.205   1.250 0.046 1 2
C6H5OCH3 Anisole rCO 1.433   1.479 0.046 7 8
BeO beryllium oxide rBe=O 1.331   1.377 0.046 1 2
B2 Boron diatomic rBB 1.590   1.636 0.046 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.363 0.047 1 3
BS boron sulfide rBS 1.609   1.657 0.048 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.702 0.048 1 2
HClO4 perchloric acid rHO 0.980   1.028 0.048 3 6
HO2 Hydroperoxy radical rOH 0.971   1.019 0.048 1 3
MgH+ magnesium monohydride cation rHMg 1.652   1.701 0.049 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.601 0.050 3 6
C4H6O Cyclobutanone rCC 1.527   1.578 0.051 2 3
H2Se Hydrogen selenide rHSe 1.460   1.511 0.051 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.562 0.051 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.222 0.052 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.319 0.052 1 2
MgH magnesium monohydride rMgH 1.730   1.782 0.052 1 2
GeH germylidene rHGe 1.588   1.641 0.053 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.358 0.053 2 4
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.401 0.053 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.556 0.054 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.558 0.054 1 2
SH Mercapto radical rSH 1.341   1.395 0.054 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.329 0.054 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.329 0.054 1 2
H2O Water rOH 0.958 ±0.000 1.012 0.054 1 2
DS Mercapto-d rSD 1.341   1.395 0.055 1 2
PH phosphorus monohydride rPH 1.422   1.478 0.055 1 2
NH Imidogen rNH 1.036   1.092 0.055 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.470 0.055 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.470 0.055 3 4
Li2 Lithium diatomic rLiLi 2.673   2.729 0.056 1 2
C3O2 Carbon suboxide rC=O 1.146   1.202 0.056 2 4
CP Carbon monophosphide rC#P 1.562   1.618 0.056 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.273 0.056 2 5
C3H8O2 Methane, dimethoxy- rCO 1.432   1.488 0.056 4 6
CH3ONO Methyl nitrite rCO 1.437   1.494 0.057 1 2
C3H3NO Oxazole rCO 1.357   1.415 0.057 1 5
SiH Silylidyne rSiH 1.520   1.578 0.057 1 2
C4H10O Methyl propyl ether rCO 1.413   1.471 0.058 1 9
BeCl beryllium chloride rBeCl 1.797   1.857 0.060 1 2
HOBr Hypobromous acid rOH 0.961   1.021 0.060 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.471 0.060 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.936 0.061 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.991 0.061 2 3
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.353 0.061 1 2
Cu2 Copper dimer rCuCu 2.220   2.281 0.062 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.326 0.062 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.376 0.062 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.205 0.063 1 3
F2 Fluorine diatomic rFF 1.412   1.475 0.063 1 2
DO Hydroxyl-d rDO 0.970   1.033 0.064 1 2
CH3OCHO methyl formate rCO 1.334   1.398 0.064 2 3
OH Hydroxyl radical rOH 0.970   1.033 0.064 1 2
AlH aluminum monohydride rAlH 1.648   1.712 0.064 1 2
H2CS Thioformaldehyde rC=S 1.611   1.675 0.064 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.219 0.065 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.247 0.065 6 7
C4H10O Ethoxy ethane rCO 1.411   1.476 0.065 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.482 0.066 1 5
AlH+ aluminum monohydride cation rHAl 1.602   1.668 0.066 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.984 0.066 1 2
AlO Aluminum monoxide rAlO 1.618   1.684 0.066 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.984 0.067 1 2
SiN Silicon nitride rSiN 1.575   1.642 0.067 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.420 0.067 5 10
C4H10O Propane, 2-methoxy- rCO 1.422   1.490 0.068 5 14
AlN Aluminum nitride rN#Al 1.786   1.855 0.068 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.677 0.068 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.576 0.069 1 2
CH3OCHO methyl formate rCO 1.437   1.507 0.070 1 2
CF Fluoromethylidyne rCF 1.276   1.347 0.071 1 2
C4H10O Methyl propyl ether rCO 1.408   1.479 0.071 9 10
SiF4 Silicon tetrafluoride rSiF 1.554   1.625 0.071 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.748 0.072 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.093 0.072 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.088 0.073 1 2
CS carbon monosulfide rC#S 1.535   1.614 0.079 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.461 0.079 1 4
N2O3 Dinitrogen trioxide rN=O 1.202   1.281 0.079 2 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.022 0.080 1 2
SiH3F monofluorosilane rSiF 1.595   1.674 0.080 1 2
PN Phosphorus mononitride rP#N 1.491   1.572 0.081 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.671 0.081 1 2
SiF silicon monofluoride rSiF 1.604   1.686 0.081 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 2.009 0.085 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.662 0.085 1 5
SiO Silicon monoxide rSiO 1.510 ±0.000 1.595 0.085 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.010 0.085 1 4
MgS magnesium sulfide rMgS 2.143   2.228 0.086 1 2
HO2 Hydroperoxy radical rOO 1.331   1.417 0.087 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.604 0.088 4 5
AlC Aluminum carbide rC=Al 1.955   2.045 0.089 1 2
As2 Arsenic diatomic rAs#As 2.103   2.192 0.090 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.025 0.091 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.588 0.091 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.698 0.091 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.479 0.091 1 4
ClCN chlorocyanogen rCCl 1.629   1.721 0.092 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.534 0.094 1 2
FO Oxygen monofluoride rFO 1.354   1.450 0.095 1 2
F2O Difluorine monoxide rFO 1.405   1.502 0.097 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.342 0.100 1 2
NF nitrogen fluoride rNF 1.317   1.417 0.100 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.820 0.101 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.813 0.101 2 6
P2 Phosphorus diatomic rP#P 1.893   1.997 0.104 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.639 0.105 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.241 0.105 1 2
PF phosphorus monofluoride rFP 1.593   1.701 0.108 1 2
AlS Aluminum sulfide rAlS 2.029   2.141 0.112 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.724 0.112 1 3
MgCl magnesium monochloride rMgCl 2.199   2.312 0.113 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.371 0.113 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.835 0.115 2 5
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.875 0.116 1 2
O2+ diatomic oxygen cation rOO 1.116   1.234 0.117 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.048 0.118 1 2
HOBr Hypobromous acid rBrO 1.834   1.954 0.120 2 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.650 0.120 1 2
OH- hydroxide anion rOH 0.964   1.084 0.120 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.925 0.121 8 9
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.098 0.122 1 2
O2 Oxygen diatomic rO=O 1.208   1.330 0.122 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.200 0.123 1 2
PO Phosphorus monoxide rP=O 1.476   1.599 0.123 1 2
IF Iodine monofluoride rFI 1.910   2.038 0.129 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.293 0.129 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.904 0.130 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.934 0.130 5 8
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.941 0.131 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.777 0.131 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.633 0.133 1 2
SF Monosulfur monofluoride rSF 1.599   1.733 0.133 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.898 0.135 1 3
HNO3 Nitric acid rNO 1.406   1.541 0.135 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.310 0.138 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.607 0.140 1 2
BrO Bromine monoxide rOBr 1.718   1.864 0.146 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.813 0.147 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.574 0.150 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.941 0.151 1 3
CH3ONO Methyl nitrite rNO 1.398   1.550 0.152 2 6
PO- phosphorus monoxide anion rOP 1.540   1.693 0.153 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.597 0.154 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.174 0.154 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.285 0.155 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.558 0.156 1 4
P2+ phosphorus dimer cation rPP 1.986   2.143 0.157 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.191 0.158 1 4
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.786 0.158 1 2
CCl2O Phosgene rCCl 1.737   1.895 0.159 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.212 0.162 1 2
PS phosphorus sulfide rP=S 1.900   2.064 0.164 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.577 0.165 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.988 0.167 1 2
SO Sulfur monoxide rS=O 1.481   1.652 0.171 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.139 0.172 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.862 0.173 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.895 0.174 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.719 0.174 1 4
SSO Disulfur monoxide rS=O 1.456   1.632 0.176 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.762 0.177 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.954 0.177 1 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.610 0.179 1 2
HOCl hypochlorous acid rClO 1.691   1.872 0.181 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.348 0.182 1 2
As4 Arsenic tetramer rAsAs 2.435   2.620 0.185 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.787 0.191 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.252 0.191 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.230 0.193 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.274 0.194 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.196 0.194 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.961 0.199 1 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 2.027 0.202 1 2
CCl2 dichloromethylene rCCl 1.711   1.915 0.204 1 2
CCl carbon monochloride rCCl 1.649   1.858 0.208 1 2
CH3COCl Acetyl Chloride rCCl 1.798   2.016 0.218 1 4
Br2 Bromine diatomic rBrBr 2.281   2.503 0.222 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.970 0.223 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.835 0.224 1 2
S2 Sulfur diatomic rS=S 1.889   2.116 0.227 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.557 0.236 1 2
PCl phosphorus chloride rPCl 2.018   2.254 0.237 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.377 0.241 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.366 0.242 1 5
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.711 0.242 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.279 0.259 1 2
CaCl calcium monochloride rClCa 2.437   2.700 0.263 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.680 0.266 1 2
I2 Iodine diatomic rII 2.665   2.938 0.273 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.261 0.273 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.674 0.274 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.686 0.282 1 4
SSO Disulfur monoxide rS=S 1.884   2.184 0.300 2 3
Cl2+ chlorine diatomic cation rClCl 1.892   2.204 0.312 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.917 0.319 1 2
CuH Copper monohydride rHCu 1.463   1.796 0.333 1 2
C3H3NO Oxazole rCH 1.075   1.427 0.352 3 4
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.403 0.363 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 2.010 0.369 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.471 0.384 1 2
492 molecules.