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 B1B95/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C5H10 2-Pentene, (E)- rCC 1.576   1.544 -0.032 11 15
CuO Copper Monoxide rCuO 1.724 ±0.000 1.694 -0.030 1 2
LiO lithium oxide rLiO 1.688   1.659 -0.029 1 2
C2H2O2 Ethanedial rCH 1.132   1.110 -0.022 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.096 -0.016 1 5
C7H16 heptane rCH 1.121 ±0.007 1.106 -0.015 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.103 -0.012 2 6
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.460 -0.012 6 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.549 -0.011 3 5
CH3CH2CH2CH3 Butane rCH 1.117   1.106 -0.011 1 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.552 -0.009 1 5
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.095 -0.009 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.101 -0.008 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.098 -0.007 2 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.466 -0.005 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.532 -0.004 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
LiOH lithium hydroxide rOH 0.969   0.965 -0.004 1 3
C8H8 cubane rCH 1.097   1.093 -0.004 1 9
C4H5NO 3-Methylisoxazole rCC 1.514   1.510 -0.003 1 8
B2H6 Diborane rBH 1.200   1.197 -0.003 1 5
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.503 -0.002 1 5
C6H5OCH3 Anisole rCO 1.399   1.397 -0.002 1 7
CH3ONO Methyl nitrite rCH 1.102   1.100 -0.002 1 4
C4H4N2 Succinonitrile rCC 1.561   1.560 -0.001 1 2
CH3OCHO methyl formate rCH 1.101   1.100 -0.001 3 8
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.245 -0.001 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.531 -0.000 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.090 -0.000 1 4
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.377 0.000 5 7
CH3CH2CHO Propanal rCH 1.115   1.116 0.001 3 10
D2 Deuterium diatomic rDD 0.742   0.743 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
HD Deuterium hydride rDH 0.741   0.743 0.001 1 2
CH3CH2CHO Propanal rCH 1.105   1.106 0.001 2 8
CH3CHO Acetaldehyde rCH 1.114   1.115 0.001 1 4
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.553 0.002 9 12
C4H10O Methyl propyl ether rCH 1.107   1.109 0.002 10 11
C4H4N2 1,3-Diazine rCH 1.087   1.089 0.002 1 7
C6H8 1,3-Cyclohexadiene rCH 1.100   1.103 0.003 5 11
CH3CH2OH Ethanol rCH 1.098   1.101 0.003 1 6
C3H4N2 1H-Pyrazole rCH 1.083   1.086 0.003 5 6
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.090 0.003 11 12
CH2NH Methanimine rCH 1.103   1.106 0.003 1 3
C3H4N2 1H-Pyrazole rCH 1.082   1.085 0.003 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.098 0.003 5 8
C6H8 1,3-Cyclohexadiene rCH 1.090   1.093 0.003 1 7
C3H4N2 1H-Pyrazole rCH 1.080   1.084 0.004 3 4
CH2PH H2CPH rCH 1.090 ±0.015 1.094 0.004 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.104 0.004 3 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.101 0.004 5 6
CH2PH H2CPH rCH 1.090 ±0.015 1.094 0.004 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.095 0.005 1 2
C6H12 Cyclohexane rCH 1.101   1.106 0.005 1 7
CH3ONO Methyl nitrite rCH 1.090   1.095 0.005 1 3
CH3CH2CHO Propanal rCH 1.096   1.101 0.005 1 5
C3H4N2 1H-Imidazole rCH 1.079   1.084 0.005 3 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.096 0.006 1 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.114 0.006 1 5
CH3CCH propyne rCH 1.096   1.102 0.006 1 5
CH3NHCH3 Dimethylamine rCH 1.098   1.104 0.006 3 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.101 0.006 2 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.101 0.006 1 4
CH3NC methyl isocyanide rCH 1.094   1.101 0.007 1 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.095 0.007 2 3
C5H9N Pentanenitrile rCC 1.478   1.485 0.007 4 6
C3H6O Propylene oxide rCC 1.513   1.520 0.007 2 6
C3H4N2 1H-Imidazole rCH 1.078   1.085 0.007 5 6
C3H4N2 1H-Imidazole rCH 1.079   1.086 0.007 7 8
C4H6 Cyclobutene rCH 1.083   1.090 0.007 1 5
C4H10O Methyl propyl ether rCH 1.093   1.100 0.007 5 6
CH3CHS Thioacetaldehyde rCH 1.090   1.098 0.008 2 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.108 0.008 1 11
C4H6 Cyclobutene rCH 1.094   1.102 0.008 3 7
CH3CH2SH ethanethiol rCH 1.095   1.103 0.008 1 4
CH2CO Ketene rCH 1.083   1.090 0.008 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.106 0.008 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.094 0.008 3 7
C4H8 cyclobutane rCH 1.093   1.101 0.008 1 5
C2H5N Aziridine rCH 1.083   1.091 0.008 3 5
C3H4O Methylketene rCH 1.083   1.091 0.008 2 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.092 0.008 2 6
C3H8 Propane rCH 1.096   1.104 0.008 1 4
C4H4N2 1,3-Diazine rCH 1.082   1.090 0.008 2 8
C4H10O Methyl propyl ether rCH 1.094   1.102 0.008 13 14
CH3NO3 Methyl nitrate rCH 1.088   1.097 0.009 5 6
CH3OCHO methyl formate rCH 1.086   1.095 0.009 1 5
C4H8 cyclobutane rCH 1.091   1.100 0.009 1 6
C3H6 Cyclopropane rCH 1.083   1.092 0.009 1 4
C4H10O Methyl propyl ether rCH 1.099   1.108 0.009 1 2
CH2NN diazomethane rC=N 1.300   1.309 0.009 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.095 0.009 3 8
C3H4 cyclopropene rCH 1.088   1.097 0.009 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.108 0.009 2 6
CH2 Methylene rCH 1.085   1.094 0.009 1 2
CH3CH2SH ethanethiol rCH 1.092   1.101 0.009 1 5
C6H5OH phenol rCH 1.082   1.091 0.009 4 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.101 0.009 1 3
CH3CH2SH ethanethiol rCH 1.090   1.100 0.010 2 7
C4H10O Ethoxy ethane rCH 1.100   1.110 0.010 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.092 0.010 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.072 0.010 4 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.100 0.010 9 11
C6H5OH phenol rCH 1.084   1.094 0.010 2 9
C2H2 Acetylene rCH 1.063   1.073 0.010 1 3
C6H12 Cyclohexane rCH 1.093   1.104 0.010 1 13
C3H7SH 1-Propanethiol rCH 1.090   1.100 0.010 8 10
C2H5N Aziridine rCH 1.084   1.095 0.011 3 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.101 0.011 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.541 0.011 1 3
C3H7SH 1-Propanethiol rCH 1.092   1.103 0.011 5 7
CH3CCH propyne rCH 1.060   1.071 0.011 3 4
C5H8 Cyclopentene rCC 1.518   1.529 0.011 2 4
C4H10O Ethoxy ethane rCH 1.090   1.101 0.011 4 12
C4H10O Propane, 2-methoxy- rCH 1.095   1.106 0.011 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.100 0.011 9 10
C4H10O Ethoxy ethane rCH 1.092   1.103 0.011 4 10
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.103 0.011 3 9
C5H10 2-Pentene, (Z)- rCH 1.092   1.103 0.011 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.097 0.011 2 7
CHONH2 formamide rNH 1.001   1.012 0.011 3 6
C4H10O Methyl propyl ether rCH 1.091   1.102 0.011 5 8
CH3CHS Thioacetaldehyde rCH 1.089   1.100 0.011 1 4
C3H4 cyclopropene rCH 1.072   1.083 0.011 2 4
CH3COCl Acetyl Chloride rCC 1.506   1.518 0.012 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.096 0.012 1 3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.520 0.012 2 6
CH2CHCl Ethene, chloro- rCH 1.079   1.091 0.012 2 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.526 0.012 3 9
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.092 0.012 2 6
CH3CHO Acetaldehyde rCH 1.086   1.098 0.012 2 5
C2H2O2 Ethanedial rCC 1.526   1.538 0.012 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.098 0.013 2 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.439 0.013 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.363 0.013 3 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.104 0.013 2 6
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.525 0.013 2 5
C7H16 heptane rCC 1.534   1.547 0.013 1 2
NH2CONH2 Urea rNH 0.998   1.011 0.013 4 8
C3H7SH 1-Propanethiol rCC 1.529   1.542 0.013 7 10
CH2NN diazomethane rHC 1.075   1.088 0.013 1 4
C4H4N2 1,3-Diazine rCH 1.079   1.092 0.013 3 9
CH3Br methyl bromide rCH 1.082 ±0.001 1.096 0.013 1 3
C6H5OCH3 Anisole rCO 1.433   1.446 0.013 7 8
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.458 0.013 7 8
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.381 0.013 1 2
CHONH2 formamide rNH 1.001   1.015 0.014 3 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.527 0.014 9 10
CH4 Methane rCH 1.087 ±0.001 1.101 0.014 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.105 0.014 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.092 0.015 2 5
C4H10O Methyl propyl ether rCC 1.530   1.545 0.015 5 13
CH3CH2OH Ethanol rCH 1.088   1.103 0.015 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.580 0.015 3 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.103 0.016 1 2
C3H4O Methylketene rCH 1.083   1.099 0.016 3 6
CH3CH2CHO Propanal rCC 1.509   1.525 0.016 2 3
BH3 boron trihydride rBH 1.190   1.206 0.016 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.540 0.016 1 3
C6H5OH phenol rCH 1.076   1.092 0.016 3 10
CH3CH2CH2CH3 Butane rCC 1.531   1.548 0.017 1 2
C4H6O Cyclobutanone rCC 1.556   1.573 0.017 3 5
CH3NHCH3 Dimethylamine rCH 1.098   1.115 0.017 3 5
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.346 0.017 1 7
CH3NHCH3 Dimethylamine rCH 1.084   1.101 0.017 3 9
C2H3 vinyl rCH 1.085   1.102 0.017 2 4
C4H10O Ethoxy ethane rCC 1.517   1.534 0.017 2 4
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.531 0.017 1 4
CH3CH2CHO Propanal rCC 1.523   1.540 0.017 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.400 0.018 1 5
CH3CH(NH2)COOH Alanine rCC 1.544   1.562 0.018 3 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.536 0.018 3 7
C6H8 1,3-Cyclohexadiene rCC 1.466   1.484 0.018 2 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.098 0.018 1 9
C4H4N2 Succinonitrile rCC 1.465   1.484 0.019 1 3
C5H5N Pyridine rC:C 1.400   1.419 0.019 2 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.499 0.019 1 2
C3H7N Cyclopropylamine rCH 1.080   1.099 0.019 1 2
H2O Water rOH 0.958 ±0.000 0.977 0.019 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.452 0.020 8 10
C4H10O Methyl propyl ether rCC 1.516   1.536 0.020 10 13
CH3NH2 methyl amine rCH 1.093 ±0.000 1.113 0.020 1 3
C4H6O Cyclobutanone rCC 1.527   1.547 0.020 2 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.490 0.020 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.398 0.020 3 9
B2H6 Diborane rBH 1.320   1.341 0.021 1 3
CH3CH2OH Ethanol rCH 1.086   1.107 0.021 2 8
HO2 Hydroperoxy radical rOH 0.971   0.992 0.022 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.550 0.022 1 3
C3H4O Cyclopropanone rCC 1.575   1.597 0.022 3 4
C4H10O Methyl propyl ether rCH 1.086   1.108 0.022 1 4
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.492 0.022 1 5
MgOH magnesium hydroxide rOH 0.940   0.962 0.022 1 3
C6H5OH phenol rC:C 1.398   1.421 0.023 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.498 0.023 3 4
C4H6 Cyclobutene rCC 1.517   1.540 0.023 1 3
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.350 0.024 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.575 0.024 3 6
C3H4N2 1H-Imidazole rCN 1.364   1.388 0.024 8 9
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.369 0.024 2 3
F2 Fluorine diatomic rFF 1.412   1.436 0.024 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.487 0.024 2 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.541 0.025 10 13
BeH beryllium monohydride rBeH 1.343   1.368 0.026 1 2
C4H4N2 Pyridazine rCH 1.064   1.090 0.026 1 5
C2H5F fluoroethane rCC 1.505 ±0.007 1.531 0.026 1 2
C3H5 Allyl radical rCH 1.069   1.095 0.026 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.945 0.027 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.945 0.028 1 2
NH Imidogen rNH 1.036   1.064 0.028 1 2
SiH3F monofluorosilane rSiH 1.476   1.504 0.028 1 3
SiH3Cl chlorosilane rSiH 1.475   1.503 0.028 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.116 0.028 2 5
DO Hydroxyl-d rDO 0.970   0.998 0.029 1 2
C10H8 naphthalene rC:C 1.410   1.439 0.029 2 3
OH Hydroxyl radical rOH 0.970   0.998 0.029 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.444 0.029 3 4
HOBr Hypobromous acid rOH 0.961   0.990 0.029 1 2
ClCN chlorocyanogen rC#N 1.161   1.190 0.029 2 3
CuF Copper monofluoride rCuF 1.745 ±0.000 1.775 0.030 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.510 0.030 1 2
C4H10O Methyl propyl ether rCO 1.413   1.443 0.030 1 9
C5H10 2-Pentene, (Z)- rCC 1.490   1.521 0.031 8 14
BeO beryllium oxide rBe=O 1.331   1.362 0.031 1 2
BO boron monoxide rB=O 1.205   1.236 0.032 1 2
CH3OCHO methyl formate rCO 1.437   1.469 0.032 1 2
C5H5N Pyridine rC:C 1.390   1.422 0.032 3 5
HI Hydrogen iodide rHI 1.609 ±0.000 1.641 0.032 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.496 0.032 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.220 0.033 1 3
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.506 0.033 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.444 0.033 1 2
CN Cyano radical rC#N 1.172   1.205 0.033 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.361 0.033 2 6
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.253 0.034 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.450 0.034 1 5
BN boron nitride rB=N 1.325   1.359 0.034 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.371 0.034 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.348 0.034 1 2
CCl2O Phosgene rC=O 1.177   1.211 0.035 1 2
OCSe Carbonyl selenide rC=O 1.159   1.193 0.035 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.372 0.035 3 5
CH Methylidyne rCH 1.120   1.155 0.035 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.544 0.035 2 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.252 0.035 2 5
CH2O2 Dioxirane rOO 1.516 ±0.003 1.551 0.035 4 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.201 0.035 2 3
CH3ONO Methyl nitrite rNO 1.398   1.434 0.036 2 6
BF3 Borane, trifluoro- rBF 1.307   1.343 0.036 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.746 0.037 1 3
C3H6 Cyclopropane rCC 1.501   1.539 0.038 1 2
CH3OCHO methyl formate rCO 1.334   1.372 0.038 2 3
C6H5OH phenol rCO 1.364   1.402 0.038 1 7
CH3ONO Methyl nitrite rCO 1.437   1.475 0.038 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.513 0.038 1 2
HNO3 Nitric acid rNO 1.406   1.445 0.039 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.211 0.039 1 2
BH Boron monohydride rBH 1.232   1.272 0.040 1 2
HO2 Hydroperoxy radical rOO 1.331   1.370 0.040 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.524 0.040 4 11
C5H10 2-Pentene, (Z)- rCH 1.058   1.098 0.040 12 13
MgOH magnesium hydroxide rMgO 1.767   1.807 0.040 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.177 0.041 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.389 0.041 1 2
CH2CO Ketene rC=O 1.162   1.203 0.041 2 3
C5H8 Spiropentane rCC 1.470   1.512 0.042 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.412 0.042 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.170 0.042 1 2
C4H10O Ethoxy ethane rCO 1.411   1.453 0.042 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.499 0.042 2 5
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.917 0.042 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.458 0.043 1 2
H2Se Hydrogen selenide rHSe 1.460   1.504 0.044 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.394 0.044 1 4
F2O Difluorine monoxide rFO 1.405   1.449 0.044 1 2
C4H10O Methyl propyl ether rCO 1.408   1.453 0.045 9 10
C4H10O Propane, 2-methoxy- rCO 1.422   1.467 0.045 5 14
MgO magnesium oxide rMgO 1.749   1.795 0.046 1 2
C2H2 Acetylene rC#C 1.203   1.248 0.046 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.363 0.047 1 3
CH3NO3 Methyl nitrate rNO 1.402   1.449 0.047 1 4
N2 Nitrogen diatomic rN#N 1.098   1.145 0.047 1 2
P2H4 H2PPH2 rPH 1.414   1.461 0.047 1 4
FO Oxygen monofluoride rFO 1.354   1.402 0.048 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.203 0.049 1 2
CH2NN diazomethane rN=N 1.139   1.188 0.049 2 3
P2H4 H2PPH2 rPH 1.417   1.466 0.049 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.355 0.050 2 4
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.325 0.050 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.325 0.050 1 2
HNCO Isocyanic acid rC=O 1.164   1.214 0.050 3 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.558 0.051 1 2
BeS beryllium sulfide rBe=S 1.742   1.793 0.051 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.449 0.051 1 3
CFCl3 Trichloromonofluoromethane rCF 1.345   1.398 0.053 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.195 0.053 1 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.255 0.053 2 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.407 0.054 5 10
SiN Silicon nitride rSiN 1.575   1.630 0.055 1 2
C3O2 Carbon suboxide rC=O 1.146   1.201 0.055 2 4
O2 Oxygen diatomic rO=O 1.208   1.263 0.055 1 2
O2+ diatomic oxygen cation rOO 1.116   1.172 0.056 1 2
SH Mercapto radical rSH 1.341   1.398 0.057 1 2
DS Mercapto-d rSD 1.341   1.398 0.057 1 2
MgH magnesium monohydride rMgH 1.730   1.787 0.058 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.240 0.058 6 7
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.001 0.059 1 2
LiOH lithium hydroxide rLiO 1.582   1.641 0.059 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.984 0.059 1 4
C2 Carbon diatomic rC=C 1.243   1.303 0.060 1 2
C3O2 Carbon suboxide rC=C 1.251   1.312 0.061 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.449 0.061 1 4
CP Carbon monophosphide rC#P 1.562   1.624 0.061 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.987 0.063 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.997 0.063 1 2
PH phosphorus monohydride rPH 1.422   1.486 0.064 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.331 0.064 1 2
H2CS Thioformaldehyde rC=S 1.611   1.676 0.065 1 2
PN Phosphorus mononitride rP#N 1.491   1.556 0.065 1 2
AlH aluminum monohydride rAlH 1.648   1.714 0.067 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.993 0.067 1 2
SiH Silylidyne rSiH 1.520   1.590 0.070 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.665 0.070 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.958 0.071 1 2
AlO Aluminum monoxide rAlO 1.618   1.691 0.073 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.785 0.073 2 6
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.837 0.074 1 3
BeCl beryllium chloride rBeCl 1.797   1.871 0.074 1 2
BeF Beryllium monofluoride rBeF 1.361   1.435 0.074 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.882 0.078 8 9
ClCN chlorocyanogen rCCl 1.629   1.707 0.078 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.588 0.078 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.799 0.079 2 5
CF Fluoromethylidyne rCF 1.276   1.355 0.079 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.131 0.079 1 2
CS carbon monosulfide rC#S 1.535   1.618 0.083 1 2
CCl2O Phosgene rCCl 1.737   1.821 0.085 2 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.877 0.087 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.834 0.087 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.886 0.088 1 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.585 0.088 1 2
AlN Aluminum nitride rN#Al 1.786   1.874 0.088 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.892 0.088 5 8
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.851 0.089 1 3
MgF Magnesium monofluoride rMgF 1.750   1.840 0.090 1 2
B2 Boron diatomic rBB 1.590   1.683 0.093 1 2
IF Iodine monofluoride rFI 1.910   2.005 0.096 1 2
HOBr Hypobromous acid rBrO 1.834   1.931 0.097 2 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.736 0.097 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.655 0.101 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.708 0.101 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.715 0.103 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.763 0.109 1 2
P2 Phosphorus diatomic rP#P 1.893   2.003 0.109 1 2
AlS Aluminum sulfide rAlS 2.029   2.140 0.111 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.870 0.111 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.832 0.112 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.281 0.115 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.358 0.115 1 2
PO Phosphorus monoxide rP=O 1.476   1.592 0.117 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.895 0.118 1 4
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.930 0.120 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 2.051 0.121 1 2
SiH3F monofluorosilane rSiF 1.595   1.722 0.128 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.705 0.128 1 5
HOCl hypochlorous acid rClO 1.691   1.821 0.130 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.908 0.134 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.699 0.135 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.605 0.136 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.638 0.136 1 2
CCl2 dichloromethylene rCCl 1.711   1.848 0.137 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.159 0.138 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.767 0.138 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.503 0.142 1 2
Si2 Silicon diatomic rSiSi 2.246   2.388 0.142 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.609 0.142 1 2
Br2 Bromine diatomic rBrBr 2.281   2.428 0.147 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.870 0.149 1 2
CCl carbon monochloride rCCl 1.649   1.799 0.150 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.748 0.152 1 2
SO Sulfur monoxide rS=O 1.481   1.634 0.153 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.473 0.153 1 2
SF Monosulfur monofluoride rSF 1.599   1.753 0.153 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.176 0.156 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.189 0.156 1 4
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.599 0.156 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.691 0.157 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.209 0.158 1 2
PF phosphorus monofluoride rFP 1.593   1.752 0.159 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.303 0.167 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.814 0.168 1 2
S2 Sulfur diatomic rS=S 1.889   2.064 0.175 1 2
SSO Disulfur monoxide rS=O 1.456   1.634 0.178 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.247 0.186 1 2
PCl phosphorus chloride rPCl 2.018   2.210 0.192 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.317 0.193 1 5
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.885 0.196 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.185 0.197 1 2
SCl sulfur monochloride rSCl 1.975   2.173 0.198 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.748 0.203 1 4
SSO Disulfur monoxide rS=S 1.884   2.088 0.204 2 3
PCl5 Phosphorus pentachloride rPCl 2.020   2.231 0.211 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.882 0.215 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.656 0.225 1 2
Li2 Lithium diatomic rLiLi 2.673   2.952 0.279 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.689 0.289 2 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.918 0.320 1 2
408 molecules.