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 HF/SDD

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiO lithium oxide rLiO 1.688   1.623 -0.065 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.187 -0.059 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.074 -0.056 2 7
C2H2O2 Ethanedial rCH 1.132   1.083 -0.049 1 3
C5H10 2-Pentene, (E)- rCC 1.576   1.535 -0.041 11 15
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.074 -0.038 1 5
CH3ONO Methyl nitrite rNO 1.398   1.363 -0.035 2 6
C7H16 heptane rCH 1.121 ±0.007 1.088 -0.033 1 8
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.079 -0.032 3 4
HNO3 Nitric acid rNO 1.406   1.375 -0.031 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.372 -0.030 1 4
CH3CH2CH2CH3 Butane rCH 1.117   1.087 -0.030 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.086 -0.029 2 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.531 -0.029 3 5
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.076 -0.028 1 7
C3H8O2 1,3-Propanediol rOH 0.980   0.952 -0.028 6 8
BeO beryllium oxide rBe=O 1.331   1.304 -0.027 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.083 -0.026 2 8
CH3CHO Acetaldehyde rCH 1.114   1.088 -0.026 1 4
CH3CH2CHO Propanal rCH 1.115   1.089 -0.026 3 10
CH3COCl Acetyl Chloride rCH 1.105   1.079 -0.026 2 5
LiOH lithium hydroxide rOH 0.969   0.943 -0.026 1 3
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.447 -0.025 6 8
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.352 -0.025 5 7
CH3OCHO methyl formate rCH 1.101   1.077 -0.024 3 8
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.344 -0.024 1 2
CH3ONO Methyl nitrite rCH 1.102   1.079 -0.023 1 4
CH2CHCl Ethene, chloro- rCH 1.090   1.068 -0.022 1 4
C8H8 cubane rCH 1.097   1.075 -0.022 1 9
CH3NH2 methyl amine rNH 1.018 ±0.001 0.997 -0.021 2 6
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.069 -0.021 1 3
CH2NH Methanimine rCH 1.103   1.082 -0.021 1 3
C6H5OCH3 Anisole rCO 1.399   1.378 -0.021 1 7
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.087 -0.021 1 5
CH3CH2CHO Propanal rCH 1.103   1.083 -0.020 1 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.071 -0.020 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.517 -0.019 1 5
C4H10O Methyl propyl ether rCH 1.107   1.088 -0.019 10 11
CH3NO3 Methyl nitrate rCH 1.095   1.076 -0.019 5 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.542 -0.019 1 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.071 -0.019 1 4
C2H2O2 Ethanedial rCC 1.526   1.508 -0.018 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.462 -0.018 1 2
C9H8 Indene rCC 1.415 ±0.170 1.397 -0.018 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.069 -0.018 1 7
C3H4N2 1H-Pyrazole rCH 1.083   1.065 -0.018 5 6
CH3CH2CHO Propanal rCH 1.105   1.088 -0.017 2 8
B2H6 Diborane rBH 1.200   1.183 -0.017 1 5
BH+ boron monohydride cation rHB 1.215   1.198 -0.017 1 2
BeH beryllium monohydride rBeH 1.343   1.326 -0.017 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.497 -0.017 1 8
C3H4N2 1H-Pyrazole rCH 1.082   1.065 -0.017 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.080 -0.017 5 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.515 -0.016 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.074 -0.016 1 3
C6H8 1,3-Cyclohexadiene rCH 1.100   1.084 -0.016 5 11
CH2PH H2CPH rCH 1.090 ±0.015 1.074 -0.016 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.079 -0.016 1 4
C6H8 1,3-Cyclohexadiene rCH 1.090   1.074 -0.016 1 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.079 -0.016 2 6
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.490 -0.015 1 5
C3H4N2 1H-Pyrazole rCH 1.080   1.065 -0.015 3 4
CH3ONO Methyl nitrite rCH 1.090   1.075 -0.015 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.072 -0.015 11 12
C4H4N2 1,3-Diazine rCH 1.082   1.067 -0.015 2 8
HClO4 perchloric acid rHO 0.980   0.965 -0.015 3 6
C3H4N2 1H-Imidazole rCH 1.079   1.064 -0.014 3 4
C3H4N2 1H-Imidazole rCH 1.079   1.064 -0.014 7 8
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.532 -0.014 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.084 -0.014 3 7
C4H4N2 Succinonitrile rCC 1.561   1.547 -0.014 1 2
C3H4N2 1H-Imidazole rCH 1.078   1.064 -0.013 5 6
CH3NC methyl isocyanide rCH 1.094   1.081 -0.013 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.087 -0.013 3 6
C6H12 Cyclohexane rCH 1.101   1.088 -0.013 1 7
CH3CCH propyne rCH 1.096   1.083 -0.013 1 5
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.075 -0.013 2 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.073 -0.013 3 7
CH3NO3 Methyl nitrate rCH 1.088   1.075 -0.013 5 6
NH+ imidogen cation rHN 1.070 ±0.001 1.057 -0.013 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.069 -0.013 1 4
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.316 -0.013 1 7
C4H10O Methyl propyl ether rCH 1.099   1.087 -0.012 1 2
C4H10O Ethoxy ethane rCH 1.100   1.088 -0.012 2 6
C4H6 Cyclobutene rCH 1.083   1.071 -0.012 1 5
C2H5N Aziridine rCH 1.083   1.071 -0.012 3 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.087 -0.012 2 6
CH2CO Ketene rCH 1.083   1.070 -0.012 1 4
O2+ diatomic oxygen cation rOO 1.116   1.104 -0.012 1 2
HO2 Hydroperoxy radical rOH 0.971   0.959 -0.012 1 3
CH3CH2CHO Propanal rCH 1.096   1.084 -0.012 1 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.088 -0.012 1 11
CH3CHS Thioacetaldehyde rCH 1.098   1.087 -0.011 2 6
C4H6 Cyclobutene rCH 1.094   1.083 -0.011 3 7
ClCN chlorocyanogen rC#N 1.161   1.149 -0.011 2 3
CH3CHS Thioacetaldehyde rCH 1.089   1.078 -0.011 1 4
C4H10O Methyl propyl ether rCH 1.093   1.082 -0.011 5 6
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.073 -0.011 2 6
C4H4N2 1,3-Diazine rC:N 1.350   1.339 -0.011 3 5
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.075 -0.011 2 7
C3H4 cyclopropene rCH 1.088   1.077 -0.011 1 6
OCSe Carbonyl selenide rC=O 1.159   1.148 -0.011 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.338 -0.011 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.079 -0.011 8 10
CH3OCHO methyl formate rCH 1.086   1.075 -0.011 1 5
CH3CHS Thioacetaldehyde rCH 1.090   1.079 -0.011 2 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.075 -0.011 3 8
D2 Deuterium diatomic rDD 0.742   0.731 -0.011 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.080 -0.010 9 11
H2 Hydrogen diatomic rHH 0.741   0.731 -0.010 1 2
C4H8 cyclobutane rCH 1.093   1.083 -0.010 1 5
HD Deuterium hydride rDH 0.741   0.731 -0.010 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.085 -0.010 1 2
CH2NN diazomethane rC=N 1.300   1.290 -0.010 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.070 -0.010 5 11
C6H5OH phenol rCH 1.082   1.072 -0.010 4 11
C3H6 Cyclopropane rCH 1.083   1.073 -0.010 1 4
C3H4 cyclopropene rCH 1.072   1.062 -0.010 2 4
C4H10O Methyl propyl ether rCH 1.094   1.084 -0.010 13 14
C6H5OH phenol rCH 1.084   1.074 -0.010 2 9
CH3CH(NH2)COOH Alanine rCC 1.544   1.534 -0.010 3 4
C3H8 Propane rCH 1.096   1.086 -0.010 1 4
C2H5N Aziridine rCH 1.084   1.074 -0.010 3 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.461 -0.010 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.080 -0.009 9 10
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.336 -0.009 2 3
C2H2 Acetylene rCH 1.063   1.054 -0.009 1 3
C4H8 cyclobutane rCH 1.091   1.082 -0.009 1 6
CH3I methyl iodide rCH 1.084 ±0.003 1.075 -0.009 1 3
C4H4N2 1,3-Diazine rCH 1.079   1.070 -0.009 3 9
HNCNH diiminomethane rC=N 1.224 ±0.001 1.215 -0.009 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.083 -0.009 1 3
C6H6 Fulvene rCH 1.078 ±0.005 1.070 -0.008 3 9
SiHCl3 Trichlorosilane rSiH 1.464   1.456 -0.008 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.543 -0.008 9 12
C2H5F fluoroethane rCH 1.090 ±0.007 1.082 -0.008 2 7
C3H7SH 1-Propanethiol rCH 1.092   1.084 -0.008 5 7
C6H12 Cyclohexane rCH 1.093   1.086 -0.008 1 13
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.055 -0.008 4 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.075 -0.007 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.072 -0.007 2 5
CH2NN diazomethane rHC 1.075   1.068 -0.007 1 4
C4H10O Ethoxy ethane rCH 1.090   1.083 -0.007 4 12
CH3CCH propyne rCH 1.060   1.053 -0.007 3 4
C6H6 Fulvene rC=C 1.355 ±0.004 1.348 -0.007 3 5
HF+ hydrogen fluoride cation rHF 1.014   1.008 -0.007 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.078 -0.007 2 4
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.320 -0.007 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.466 -0.007 1 3
C5H10 2-Pentene, (Z)- rCH 1.092   1.085 -0.007 1 2
C4H10O Ethoxy ethane rCH 1.092   1.086 -0.006 4 10
H2O Water rOH 0.958 ±0.000 0.951 -0.006 1 2
CH3CHO Acetaldehyde rCH 1.086   1.080 -0.006 2 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.086 -0.006 3 9
C2H3 vinyl rCH 1.085   1.079 -0.006 2 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.085 -0.006 2 6
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.074 -0.006 2 6
C3H6O Propylene oxide rCC 1.513   1.507 -0.006 2 6
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.080 -0.006 3 5
C4H10O Methyl propyl ether rCH 1.091   1.085 -0.006 5 8
CH2CHF Ethene, fluoro- rCH 1.077   1.072 -0.005 2 5
C5H5N Pyridine rC:C 1.400   1.395 -0.005 2 5
C6H5OH phenol rC:C 1.398   1.393 -0.005 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.093 -0.005 3 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.508 -0.005 9 10
PH+ phosphorus monohydride cation rHP 1.435   1.430 -0.005 1 2
C5H9N Pentanenitrile rCC 1.478   1.473 -0.005 4 6
CH3COCl Acetyl Chloride rCC 1.506   1.501 -0.005 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.086 -0.005 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.510 -0.004 3 9
BeS beryllium sulfide rBe=S 1.742   1.738 -0.004 1 2
SiH3Cl chlorosilane rSiH 1.475   1.471 -0.004 1 3
CH4 Methane rCH 1.087 ±0.001 1.083 -0.004 1 2
C6H5OH phenol rCH 1.076   1.072 -0.004 3 10
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.311 -0.003 1 2
SiH3F monofluorosilane rSiH 1.476   1.473 -0.003 1 3
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.472 -0.003 3 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.090 -0.002 1 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.077 -0.002 1 9
C3H7N Cyclopropylamine rCH 1.080   1.078 -0.002 1 2
SH+ sulfur monohydride cation rHS 1.374   1.372 -0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.085 -0.002 1 2
BN boron nitride rB=N 1.325   1.323 -0.002 1 2
NO+ nitric oxide cation rN=O 1.066   1.064 -0.002 1 2
HOBr Hypobromous acid rOH 0.961   0.959 -0.002 1 2
C2H2 Acetylene rC#C 1.203   1.201 -0.002 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.216 -0.001 2 5
CH3NHCH3 Dimethylamine rCH 1.084   1.083 -0.001 3 9
F2O Difluorine monoxide rFO 1.405   1.404 -0.001 1 2
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
C6H5OCH3 Anisole rCO 1.433   1.432 -0.001 7 8
O2 Oxygen diatomic rO=O 1.208   1.207 -0.000 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.497 -0.000 1 2
MgOH magnesium hydroxide rOH 0.940   0.940 -0.000 1 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.337 0.000 1 2
MgOH magnesium hydroxide rMgO 1.767   1.767 0.000 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.602 0.000 1 2
C5H8 Cyclopentene rCC 1.518   1.518 0.000 2 4
CH Methylidyne rCH 1.120   1.120 0.001 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.516 0.001 4 5
BH3 boron trihydride rBH 1.190   1.191 0.001 1 2
C4H10O Methyl propyl ether rCH 1.086   1.087 0.001 1 4
DO Hydroxyl-d rDO 0.970   0.971 0.001 1 2
OH Hydroxyl radical rOH 0.970   0.971 0.001 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.513 0.001 2 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.338 0.001 3 5
NH Imidogen rNH 1.036   1.038 0.001 1 2
C4H6O Cyclobutanone rCC 1.527   1.529 0.002 2 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.168 0.002 2 3
HSe Selenium monohydride rHSe 1.475 ±0.010 1.477 0.002 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.920 0.002 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.447 0.002 7 8
N2 Nitrogen diatomic rN#N 1.098   1.100 0.002 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.510 0.002 2 6
C3H4O Cyclopropanone rCC 1.575   1.578 0.003 3 4
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.222 0.003 1 4
CH3COCl Acetyl Chloride rC=O 1.187   1.190 0.003 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.521 0.003 3 7
HF Hydrogen fluoride rHF 0.917 ±0.000 0.920 0.003 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.483 0.003 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.532 0.003 7 10
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.429 0.003 1 2
P2H4 H2PPH2 rPH 1.417   1.420 0.003 1 3
CCl2O Phosgene rC=O 1.177   1.180 0.004 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.534 0.004 1 3
AsH3 Arsine rHAs 1.511 ±0.000 1.515 0.004 1 2
C7H16 heptane rCC 1.534   1.538 0.004 1 2
C4H10O Ethoxy ethane rCC 1.517   1.521 0.004 2 4
P2H4 H2PPH2 rPH 1.414   1.418 0.004 1 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.539 0.004 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.509 0.005 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.931 0.005 1 2
C5H5N Pyridine rC:C 1.390   1.395 0.005 3 5
C3H8O2 Methane, dimethoxy- rCO 1.432   1.437 0.005 4 6
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.535 0.005 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.529 0.005 1 3
H2Se Hydrogen selenide rHSe 1.460   1.466 0.006 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.370 0.006 8 9
C4H4N2 Succinonitrile rCC 1.465   1.471 0.006 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.542 0.006 1 2
C4H10O Methyl propyl ether rCC 1.530   1.536 0.006 5 13
C4H4N2 Pyridazine rCH 1.064   1.070 0.006 1 5
CH2NN diazomethane rN=N 1.139   1.145 0.006 2 3
LiOH lithium hydroxide rLiO 1.582   1.588 0.006 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.782 0.006 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.095 0.007 2 5
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.477 0.007 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.538 0.007 1 2
C3H5 Allyl radical rCH 1.069   1.076 0.007 1 2
C4H6O Cyclobutanone rCC 1.556   1.563 0.007 3 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.572 0.007 3 4
C4H5N (E)-2-Butenenitrile rCC 1.432   1.440 0.008 8 10
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.522 0.008 1 4
CH3OCHO methyl formate rCO 1.334   1.342 0.008 2 3
C4H4N2 1,3-Diazine rC:N 1.328   1.336 0.008 2 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.700 0.008 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.390 0.008 1 5
C6H6 Fulvene rCC 1.476 ±0.008 1.484 0.008 5 6
CN- cyanide anion rC#N 1.177 ±0.004 1.185 0.008 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.617 0.008 1 2
N3 azide radical rNN 1.181   1.190 0.008 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.200 0.008 2 4
CH2CO Ketene rC=O 1.162   1.171 0.009 2 3
C4H10O Methyl propyl ether rCC 1.516   1.525 0.009 10 13
AlH aluminum monohydride rAlH 1.648   1.656 0.009 1 2
CH3CH2CHO Propanal rCC 1.523   1.532 0.009 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.457 0.009 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.138 0.010 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.387 0.010 3 9
BH Boron monohydride rBH 1.232   1.243 0.010 1 2
C2H Ethynyl radical rCH 1.047   1.057 0.010 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.316 0.011 2 4
MgH+ magnesium monohydride cation rHMg 1.652   1.663 0.011 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.451 0.011 1 2
As2 Arsenic diatomic rAs#As 2.103   2.114 0.011 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.280 0.011 1 2
OH- hydroxide anion rOH 0.964   0.976 0.012 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.517 0.012 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.482 0.012 1 5
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.563 0.012 3 6
C6H8 1,3-Cyclohexadiene rCC 1.466   1.478 0.012 2 3
C6H6 Fulvene rCC 1.470 ±0.004 1.483 0.013 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.542 0.014 1 3
C10H8 naphthalene rC:C 1.410   1.424 0.014 2 3
BO boron monoxide rB=O 1.205   1.218 0.014 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.429 0.014 3 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.429 0.015 1 2
C4H6 Cyclobutene rCC 1.517   1.532 0.015 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.532 0.016 10 13
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.946 0.016 2 3
C4H10O Methyl propyl ether rCO 1.413   1.429 0.016 1 9
CH3OCHO methyl formate rCO 1.437   1.454 0.017 1 2
PH phosphorus monohydride rPH 1.422   1.440 0.017 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.199 0.017 6 7
C3O2 Carbon suboxide rC=C 1.251   1.269 0.018 1 2
SiH Silylidyne rSiH 1.520   1.538 0.018 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.429 0.018 1 2
C3H6 Cyclopropane rCC 1.501   1.519 0.018 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.511 0.018 2 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.481 0.018 2 3
SH Mercapto radical rSH 1.341   1.359 0.018 1 2
DS Mercapto-d rSD 1.341   1.359 0.018 1 2
C3O2 Carbon suboxide rC=O 1.146   1.164 0.018 2 4
HCl+ hydrogen chloride cation rHCl 1.315   1.333 0.018 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.161 0.019 1 3
C5H8 Spiropentane rCC 1.470   1.489 0.019 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.221 0.019 2 4
C6H5OH phenol rCO 1.364   1.384 0.020 1 7
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.312 0.020 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.696 0.020 1 2
B2H6 Diborane rBH 1.320   1.341 0.021 1 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.295 0.021 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.295 0.021 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.079 0.021 12 13
C5H10 2-Pentene, (Z)- rCC 1.490   1.511 0.021 8 14
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.372 0.022 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.438 0.022 1 5
C4H6 Methylenecyclopropane rCC 1.457   1.479 0.022 2 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.138 0.023 1 2
HNCO Isocyanic acid rC=O 1.164   1.187 0.023 3 4
MgH magnesium monohydride rMgH 1.730   1.754 0.024 1 2
C4H10O Ethoxy ethane rCO 1.411   1.435 0.024 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.446 0.024 5 14
CH3ONO Methyl nitrite rCO 1.437   1.462 0.025 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.395 0.025 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.342 0.026 1 3
H2CS Thioformaldehyde rC=S 1.611   1.637 0.026 1 2
C4H10O Methyl propyl ether rCO 1.408   1.435 0.027 9 10
C2 Carbon diatomic rC=C 1.243   1.270 0.028 1 2
CS carbon monosulfide rC#S 1.535   1.563 0.028 1 2
C2H Ethynyl radical rC#C 1.217   1.245 0.028 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.377 0.029 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.536 0.029 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.417 0.029 1 4
BF3 Borane, trifluoro- rBF 1.307   1.336 0.029 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.209 0.029 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.539 0.030 2 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.006 0.030 1 2
BeF Beryllium monofluoride rBeF 1.361   1.391 0.030 1 2
C3H3NO Oxazole rCO 1.357   1.388 0.030 1 5
BS boron sulfide rBS 1.609   1.640 0.031 1 2
GeH germylidene rHGe 1.588   1.619 0.031 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.515 0.031 4 11
CFCl3 Trichloromonofluoromethane rCF 1.345   1.376 0.031 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.542 0.033 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.908 0.033 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.415 0.033 1 4
CN Cyano radical rC#N 1.172   1.206 0.034 1 2
P2 Phosphorus diatomic rP#P 1.893   1.929 0.035 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.601 0.037 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.435 0.037 1 3
HOBr Hypobromous acid rBrO 1.834   1.872 0.038 2 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.297 0.039 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.647 0.040 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.983 0.041 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.394 0.041 5 10
HO2 Hydroperoxy radical rOO 1.331   1.374 0.043 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.012 0.045 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.971 0.047 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.201 0.048 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.973 0.048 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.757 0.048 1 3
P2+ phosphorus dimer cation rPP 1.986   2.034 0.048 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.474 0.050 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.813 0.050 1 3
CH3I methyl iodide rCI 2.136 ±0.002 2.186 0.051 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.135 0.054 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.415 0.054 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.829 0.054 1 2
IF Iodine monofluoride rFI 1.910   1.965 0.055 1 2
ClCN chlorocyanogen rCCl 1.629   1.684 0.055 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.833 0.056 1 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.795 0.059 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.864 0.060 8 9
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.819 0.060 1 2
NF nitrogen fluoride rNF 1.317   1.378 0.061 1 2
CF Fluoromethylidyne rCF 1.276   1.338 0.062 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.810 0.063 1 3
AlC Aluminum carbide rC=Al 1.955   2.018 0.063 1 2
CCl2O Phosgene rCCl 1.737   1.800 0.063 2 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.775 0.063 2 6
MgO magnesium oxide rMgO 1.749   1.813 0.064 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.998 0.064 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.718 0.064 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.994 0.064 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.142 0.065 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.840 0.066 1 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.877 0.067 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.234 0.068 1 2
BeCl beryllium chloride rBeCl 1.797   1.865 0.068 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.622 0.068 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.866 0.068 1 4
CaH Calcium monohydride rHCa 2.003 ±0.000 2.071 0.069 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.336 0.069 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.791 0.070 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.790 0.070 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.874 0.070 5 8
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.834 0.072 1 3
Si2 Silicon diatomic rSiSi 2.246   2.320 0.074 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.654 0.077 1 5
CuH Copper monohydride rHCu 1.463   1.540 0.078 1 2
MgS magnesium sulfide rMgS 2.143   2.221 0.079 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.824 0.079 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.825 0.079 1 2
PO- phosphorus monoxide anion rOP 1.540   1.621 0.081 1 2
HOCl hypochlorous acid rClO 1.691   1.773 0.082 1 3
As4 Arsenic tetramer rAsAs 2.435   2.518 0.083 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.697 0.085 1 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.350 0.086 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.108 0.087 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.877 0.087 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.678 0.088 1 2
SiH3F monofluorosilane rSiF 1.595   1.684 0.090 1 2
B2 Boron diatomic rBB 1.590   1.680 0.090 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.916 0.091 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.588 0.091 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.625 0.091 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.129 0.092 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.596 0.094 1 2
SiF silicon monofluoride rSiF 1.604   1.700 0.096 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.566 0.099 1 2
MgCl magnesium monochloride rMgCl 2.199   2.298 0.099 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.687 0.102 1 3
SF Monosulfur monofluoride rSF 1.599   1.702 0.103 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.273 0.103 1 2
SSO Disulfur monoxide rS=O 1.456   1.559 0.103 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.346 0.104 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.650 0.105 1 4
AlN Aluminum nitride rN#Al 1.786   1.892 0.105 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.607 0.107 1 2
PF phosphorus monofluoride rFP 1.593   1.700 0.107 1 2
CCl2 dichloromethylene rCCl 1.711   1.819 0.108 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.706 0.108 1 2
CP Carbon monophosphide rC#P 1.562   1.673 0.111 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.759 0.113 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.285 0.114 1 2
Br2 Bromine diatomic rBrBr 2.281   2.399 0.118 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.807 0.118 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.562 0.119 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.140 0.120 1 3
AlS Aluminum sulfide rAlS 2.029   2.149 0.120 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.840 0.121 1 2
CaCl calcium monochloride rClCa 2.437   2.557 0.121 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.764 0.123 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.537 0.124 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.595 0.126 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.161 0.128 1 4
S2 Sulfur diatomic rS=S 1.889   2.017 0.128 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.260 0.130 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.183 0.132 1 2
Li2 Lithium diatomic rLiLi 2.673   2.806 0.133 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.188 0.137 1 2
I2 Iodine diatomic rII 2.665   2.805 0.140 1 2
AlO Aluminum monoxide rAlO 1.618   1.758 0.140 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.812 0.146 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.468 0.147 1 2
Cu2 Copper dimer rCuCu 2.220   2.371 0.151 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.288 0.152 1 2
CCl carbon monochloride rCCl 1.649   1.811 0.162 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.328 0.164 1 2
SSO Disulfur monoxide rS=S 1.884   2.049 0.165 2 3
PCl5 Phosphorus pentachloride rPCl 2.020   2.191 0.171 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.237 0.176 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.317 0.193 1 5
PO Phosphorus monoxide rP=O 1.476   1.670 0.194 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.185 0.197 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.091 0.199 1 2
PCl phosphorus chloride rPCl 2.018   2.238 0.220 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.653 0.222 1 2
C3H3NO Oxazole rCH 1.075   1.411 0.336 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.429 0.342 1 2
PS phosphorus sulfide rP=S 1.900   2.246 0.346 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.394 0.354 1 3
SCl sulfur monochloride rSCl 1.975   2.694 0.719 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 2.238 0.834 1 4
HClO4 perchloric acid rO=Cl 1.414 ±0.001 2.498 1.084 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   2.511 1.111 2 3
478 molecules.