National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at LSDA/6-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.613 -0.112 1 2
Na2 Sodium diatomic rNaNa 3.079   2.980 -0.099 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.649 -0.096 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.515 -0.061 11 15
CuH Copper monohydride rHCu 1.463   1.403 -0.059 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.422 -0.050 6 8
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.011 -0.040 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.521 -0.039 3 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.433 -0.038 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.467 -0.038 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.493 -0.038 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.476 -0.038 1 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.523 -0.038 1 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.510 -0.036 1 2
C2H2O2 Ethanedial rCC 1.526   1.491 -0.035 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.095 -0.035 2 7
C5H9N Pentanenitrile rCC 1.478   1.444 -0.034 4 6
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.212 -0.034 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.473 -0.033 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.504 -0.032 1 5
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.047 -0.031 1 2
NaLi lithium sodium rLiNa 2.889   2.860 -0.029 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.474 -0.028 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.523 -0.028 9 12
C3H6O Propylene oxide rCC 1.513   1.486 -0.027 2 6
ScH Scandium monohydride rHSc 1.775 ±0.000 1.749 -0.026 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.900 -0.026 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.419 -0.026 7 8
C6H5OCH3 Anisole rCO 1.399   1.375 -0.024 1 7
C4H5N (E)-2-Butenenitrile rCC 1.432   1.409 -0.023 8 10
C4H4N2 Succinonitrile rCC 1.561   1.539 -0.022 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.404 -0.022 1 2
C4H4N2 Succinonitrile rCC 1.465   1.444 -0.021 1 3
CH3CH2CHO Propanal rCC 1.509   1.488 -0.021 2 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.493 -0.019 2 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.494 -0.019 9 10
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.490 -0.018 2 6
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.359 -0.018 5 7
C9H8 Indene rCC 1.415 ±0.170 1.397 -0.018 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.511 -0.018 7 10
C5H8 Cyclopentene rCC 1.518   1.501 -0.017 2 4
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.453 -0.017 1 2
C7H16 heptane rCC 1.534   1.517 -0.017 1 2
C2H2O2 Ethanedial rCH 1.132   1.115 -0.017 1 3
C4H10O Ethoxy ethane rCC 1.517   1.501 -0.016 2 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.498 -0.016 3 9
LiOH lithium hydroxide rLiO 1.582   1.567 -0.015 1 2
C4H10O Methyl propyl ether rCC 1.530   1.516 -0.014 5 13
C6H8 1,3-Cyclohexadiene rCC 1.466   1.452 -0.014 2 3
C5H8 Ethenylcyclopropane rCC 1.475   1.462 -0.013 1 2
CH3CH2CHO Propanal rCC 1.523   1.510 -0.013 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.523 -0.013 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.501 -0.013 1 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.100 -0.012 1 5
MgOH magnesium hydroxide rMgO 1.767   1.755 -0.012 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.519 -0.012 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.518 -0.012 1 3
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.459 -0.011 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.104 -0.011 2 6
CH2NN diazomethane rC=N 1.300   1.289 -0.011 1 2
C4H10O Methyl propyl ether rCC 1.516   1.505 -0.011 10 13
C3H4O Cyclopropanone rCC 1.575   1.565 -0.010 3 4
C7H16 heptane rCH 1.121 ±0.007 1.112 -0.009 1 8
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.454 -0.009 2 3
C6H6 Fulvene rCC 1.476 ±0.008 1.467 -0.009 5 6
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.256 -0.008 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.497 -0.008 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.516 -0.008 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.360 -0.008 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.879 -0.008 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.537 -0.007 3 4
CH3CH2CH2CH3 Butane rCH 1.117   1.110 -0.007 1 5
C4H6O Cyclobutanone rCC 1.556   1.550 -0.006 3 5
C5H5N Pyridine rC:C 1.400   1.394 -0.006 2 5
C4H6O Cyclobutanone rCC 1.527   1.522 -0.005 2 3
N(CH3)3 Trimethylamine rCH 1.109   1.104 -0.005 2 8
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.309 -0.005 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.106 -0.005 3 4
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.099 -0.005 1 7
CH3COCl Acetyl Chloride rCH 1.105   1.100 -0.005 2 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.560 -0.004 1 2
C4H6 Cyclobutene rCC 1.517   1.513 -0.004 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.561 -0.004 3 4
C5H10 2-Pentene, (Z)- rCC 1.490   1.486 -0.004 8 14
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.514 -0.004 3 7
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.512 -0.004 10 13
OCSe Carbonyl selenide rC=Se 1.709   1.705 -0.004 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.490 -0.003 2 3
C6H6 Fulvene rCC 1.470 ±0.004 1.467 -0.003 1 3
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.342 -0.003 2 3
C6H5OCH3 Anisole rCO 1.433   1.430 -0.003 7 8
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
C4H4N2 1,3-Diazine rC:N 1.350   1.347 -0.003 3 5
C6H5OH phenol rC:C 1.398   1.395 -0.003 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.472 -0.003 3 4
C5H8 Ethenylcyclopropane rCH 1.099   1.097 -0.002 1 6
B2H6 Diborane rBH 1.200   1.198 -0.002 1 5
C6H6 Fulvene rC=C 1.349 ±0.002 1.347 -0.002 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.497 -0.000 1 2
LiOH lithium hydroxide rOH 0.969   0.969 -0.000 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.528 -0.000 1 3
C8H8 cubane rCH 1.097   1.097 -0.000 1 9
CH3CH2CHO Propanal rCH 1.103   1.103 0.000 1 6
B2H6 Diborane rBH 1.320   1.321 0.001 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.693 0.001 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.225 0.001 1 2
C10H8 naphthalene rC:C 1.410   1.411 0.001 2 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.510 0.001 2 3
CH2CHCl Ethene, chloro- rCH 1.090   1.092 0.002 1 4
CH3ONO Methyl nitrite rCH 1.102   1.104 0.002 1 4
CH3OCHO methyl formate rCH 1.101   1.103 0.002 3 8
C5H5N Pyridine rC:C 1.390   1.394 0.004 3 5
C3H8O2 1,3-Propanediol rOH 0.980   0.984 0.004 6 8
C3H4N2 1H-Pyrazole rCH 1.083   1.087 0.004 5 6
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.091 0.004 11 12
C6H6 Fulvene rC=C 1.355 ±0.004 1.360 0.005 3 5
C3H4N2 1H-Pyrazole rCH 1.082   1.087 0.005 1 2
C2H Ethynyl radical rC#C 1.217   1.221 0.005 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 3
CH3CH2OH Ethanol rCH 1.098   1.103 0.005 1 6
C6H8 1,3-Cyclohexadiene rCH 1.100   1.105 0.005 5 11
C3H6 Cyclopropane rCC 1.501   1.506 0.005 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.335 0.006 1 7
CH2PH H2CPH rCH 1.090 ±0.015 1.096 0.006 1 4
CH3CH2CHO Propanal rCH 1.115   1.121 0.006 3 10
CH2NH Methanimine rCH 1.103   1.109 0.006 1 3
CH3CH2CHO Propanal rCH 1.096   1.102 0.006 1 5
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.557 0.006 3 6
C6H8 1,3-Cyclohexadiene rCH 1.090   1.096 0.006 1 7
C4H4N2 1,3-Diazine rCH 1.087   1.093 0.006 1 7
CH3ONO Methyl nitrite rCH 1.090   1.097 0.007 1 3
C3H4N2 1H-Pyrazole rCH 1.080   1.087 0.007 3 4
CH2 Methylene rCH 1.085   1.092 0.007 1 2
CH3CH2CHO Propanal rCH 1.105   1.112 0.007 2 8
CH3NO3 Methyl nitrate rCH 1.095   1.102 0.007 5 8
CH3CHO Acetaldehyde rCH 1.114   1.121 0.007 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.098 0.007 1 2
C4H10O Methyl propyl ether rCH 1.107   1.114 0.007 10 11
C5H10 2-Pentene, (E)- rCC 1.484   1.492 0.008 4 11
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.096 0.008 2 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.094 0.008 3 7
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.108 0.008 3 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.105 0.008 5 6
C5H12O Butane, 1-methoxy- rCO 1.415   1.424 0.009 3 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.099 0.009 1 4
CH2CO Ketene rCH 1.083   1.091 0.009 1 4
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.346 0.009 1 2
CH3CH2SH ethanethiol rCH 1.095   1.104 0.009 1 4
CH3NC methyl isocyanide rCH 1.094   1.103 0.009 1 4
CH3CCH propyne rCH 1.096   1.105 0.009 1 5
C6H5OH phenol rCO 1.364   1.373 0.009 1 7
CH3NHCH3 Dimethylamine rCH 1.098   1.108 0.010 3 7
C4H6 Cyclobutene rCH 1.083   1.093 0.010 1 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.347 0.010 3 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.105 0.010 2 6
CH3OCHO methyl formate rCH 1.086   1.096 0.010 1 5
C6H12 Cyclohexane rCH 1.101   1.111 0.010 1 7
C5H8 Spiropentane rCC 1.470   1.480 0.010 1 2
C4H10O Methyl propyl ether rCH 1.093   1.103 0.010 5 6
C3H6 Cyclopropane rCH 1.083   1.094 0.011 1 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.228 0.011 2 5
C4H6 Cyclobutene rCH 1.094   1.105 0.011 3 7
CH3CHS Thioacetaldehyde rCH 1.090   1.101 0.011 2 5
C2H5N Aziridine rCH 1.083   1.094 0.011 3 5
C4H10O Methyl propyl ether rCO 1.413   1.424 0.011 1 9
C4H8 cyclobutane rCH 1.091   1.102 0.011 1 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.106 0.011 1 4
C4H8 cyclobutane rCH 1.093   1.105 0.011 1 5
C4H6 Methylenecyclopropane rCC 1.457   1.468 0.011 2 5
C4H10O Ethoxy ethane rCH 1.092   1.103 0.011 4 10
C4H4N2 1,3-Diazine rCH 1.082   1.093 0.011 2 8
CH3CHS Thioacetaldehyde rCH 1.098   1.109 0.011 2 6
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.280 0.011 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.092 0.012 5 11
CH3ONO Methyl nitrite rCO 1.437   1.449 0.012 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.100 0.012 5 6
MgO magnesium oxide rMgO 1.749   1.761 0.012 1 2
C2H2 Acetylene rCH 1.063   1.075 0.012 1 3
CH3CH2SH ethanethiol rCH 1.092   1.104 0.012 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.104 0.012 1 3
C6H5OH phenol rCH 1.082   1.094 0.012 4 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.102 0.012 9 11
C4H10O Methyl propyl ether rCH 1.091   1.103 0.012 5 8
CH2CHF Ethene, fluoro- rCH 1.082   1.094 0.012 1 4
C3H4 cyclopropene rCH 1.088   1.100 0.012 1 6
C3H8 Propane rCH 1.096   1.108 0.012 1 4
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.183 0.012 1 2
C3H4 cyclopropene rCH 1.072   1.084 0.012 2 4
CH3CH2SH ethanethiol rCH 1.090   1.102 0.012 2 7
C6H6 Fulvene rCH 1.078 ±0.005 1.091 0.013 3 9
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.097 0.013 2 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.103 0.013 2 7
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.099 0.013 3 8
C4H10O Methyl propyl ether rCH 1.099   1.112 0.013 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.104 0.013 2 6
CH4 Methane rCH 1.087 ±0.001 1.100 0.013 1 2
C2H2 Acetylene rC#C 1.203   1.216 0.013 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.424 0.013 1 2
C4H10O Methyl propyl ether rCH 1.094   1.107 0.013 13 14
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.102 0.013 9 10
C4H10O Ethoxy ethane rCH 1.090   1.103 0.013 4 12
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.105 0.013 3 9
C3H4O Methylketene rCH 1.083   1.096 0.013 2 5
C2H5N Aziridine rCH 1.084   1.097 0.013 3 6
C6H12 Cyclohexane rCH 1.093   1.107 0.013 1 13
CH2NN diazomethane rHC 1.075   1.089 0.014 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.114 0.014 1 11
C6H5OH phenol rCH 1.084   1.098 0.014 2 9
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.076 0.014 4 5
C5H10 2-Pentene, (Z)- rCH 1.092   1.106 0.014 1 2
As2 Arsenic diatomic rAs#As 2.103   2.116 0.014 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.113 0.014 2 6
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.375 0.014 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.104 0.014 8 10
CH3CCH propyne rCH 1.060   1.074 0.014 3 4
BH3 boron trihydride rBH 1.190   1.204 0.014 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.096 0.014 1 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.122 0.014 1 5
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.956 0.014 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.094 0.015 2 5
C4H10O Propane, 2-methoxy- rCH 1.095   1.110 0.015 1 2
CH3CHO Acetaldehyde rCH 1.086   1.101 0.015 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.095 0.015 2 6
CH3CHS Thioacetaldehyde rCH 1.089   1.104 0.015 1 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.101 0.015 2 7
CH3CH2OH Ethanol rCH 1.088   1.103 0.015 1 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.100 0.015 2 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.789 0.015 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.431 0.015 1 5
C3H7SH 1-Propanethiol rCH 1.092   1.107 0.015 5 7
CH2CHF Ethene, fluoro- rCH 1.077   1.093 0.016 2 5
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.489 0.016 1 3
C4H10O Ethoxy ethane rCH 1.100   1.116 0.016 2 6
CH3CH2Cl Ethyl chloride rCH 1.090   1.106 0.016 1 3
CHONH2 formamide rNH 1.001   1.017 0.016 3 6
C4H4N2 1,3-Diazine rCH 1.079   1.095 0.016 3 9
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.387 0.017 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.104 0.017 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.345 0.017 2 6
CH3OCHO methyl formate rCO 1.437   1.455 0.018 1 2
CN Cyano radical rC#N 1.172   1.190 0.019 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.553 0.019 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.105 0.019 3 5
CHONH2 formamide rNH 1.001   1.020 0.019 3 5
HSe Selenium monohydride rHSe 1.475 ±0.010 1.494 0.019 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.103 0.019 3 9
C6H5OH phenol rCH 1.076   1.095 0.019 3 10
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.894 0.019 1 2
C3H4O Methylketene rCH 1.083   1.102 0.019 3 6
CH3COCl Acetyl Chloride rC=O 1.187   1.206 0.019 1 3
ClCN chlorocyanogen rC#N 1.161   1.180 0.020 2 3
C4H10O Ethoxy ethane rCO 1.411   1.432 0.021 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.371 0.021 1 4
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.240 0.021 1 4
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.348 0.021 1 2
C2H3 vinyl rCH 1.085   1.106 0.021 2 4
CCl2O Phosgene rC=O 1.177   1.198 0.022 1 2
D2 Deuterium diatomic rDD 0.742   0.763 0.022 1 2
H2 Hydrogen diatomic rHH 0.741   0.763 0.022 1 2
HD Deuterium hydride rDH 0.741   0.763 0.022 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.101 0.022 1 9
CFCl3 Trichloromonofluoromethane rCF 1.345   1.367 0.022 1 2
LiO lithium oxide rLiO 1.688   1.710 0.022 1 2
C2 Carbon diatomic rC=C 1.243   1.265 0.022 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.502 0.022 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.121 0.023 3 5
CH3OCHO methyl formate rCO 1.334   1.358 0.024 2 3
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.372 0.024 1 2
BN boron nitride rB=N 1.325   1.349 0.024 1 2
MgOH magnesium hydroxide rOH 0.940   0.965 0.025 1 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.191 0.025 2 3
BO boron monoxide rB=O 1.205   1.229 0.025 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.202 0.025 1 2
C4H10O Methyl propyl ether rCO 1.408   1.433 0.025 9 10
H2O Water rOH 0.958 ±0.000 0.983 0.025 1 2
N2 Nitrogen diatomic rN#N 1.098   1.123 0.025 1 2
H2Se Hydrogen selenide rHSe 1.460   1.485 0.025 1 2
C3O2 Carbon suboxide rC=C 1.251   1.276 0.025 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.118 0.025 1 3
C3H7N Cyclopropylamine rCH 1.080   1.106 0.026 1 2
C4H10O Methyl propyl ether rCH 1.086   1.112 0.026 1 4
AsH3 Arsine rHAs 1.511 ±0.000 1.537 0.026 1 2
CH2NN diazomethane rN=N 1.139   1.165 0.026 2 3
HClO4 perchloric acid rHO 0.980   1.007 0.027 3 6
CH3CH2OH Ethanol rCH 1.086   1.113 0.027 2 8
CHBr3 bromoform rCBr 1.924 ±0.005 1.951 0.027 1 3
BeO beryllium oxide rBe=O 1.331   1.358 0.028 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.426 0.028 1 3
OCSe Carbonyl selenide rC=O 1.159   1.187 0.028 1 2
MgF Magnesium monofluoride rMgF 1.750   1.778 0.028 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.954 0.029 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.144 0.029 1 2
C2H Ethynyl radical rCH 1.047   1.076 0.029 1 3
C4H10O Propane, 2-methoxy- rCO 1.422   1.452 0.030 5 14
SiH4 Silane rSiH 1.480 ±0.000 1.510 0.030 1 2
NO+ nitric oxide cation rN=O 1.066   1.096 0.030 1 2
C4H4N2 Pyridazine rCH 1.064   1.094 0.030 1 5
N2O3 Dinitrogen trioxide rN=O 1.202   1.232 0.030 2 4
BeH beryllium monohydride rBeH 1.343   1.373 0.031 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.211 0.031 1 3
CH2CO Ketene rC=O 1.162   1.193 0.031 2 3
C3H5 Allyl radical rCH 1.069   1.100 0.031 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.159 0.031 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.185 0.031 1 2
NO3 Nitrogen trioxide rNO 1.238   1.269 0.032 1 2
SiH3Cl chlorosilane rSiH 1.475   1.506 0.032 1 3
C3H3NO Oxazole rCO 1.357   1.389 0.032 1 5
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.348 0.032 1 3
BeS beryllium sulfide rBe=S 1.742   1.774 0.032 1 2
GeH germylidene rHGe 1.588   1.620 0.032 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.225 0.033 2 4
B2 Boron diatomic rBB 1.590   1.623 0.033 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.215 0.033 6 7
HBr hydrogen bromide rHBr 1.414 ±0.000 1.448 0.033 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.540 0.033 1 2
BF3 Borane, trifluoro- rBF 1.307   1.341 0.034 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.176 0.034 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.123 0.035 2 5
SiH3F monofluorosilane rSiH 1.476   1.511 0.035 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.388 0.035 5 10
SiHCl3 Trichlorosilane rSiH 1.464   1.500 0.036 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.712 0.036 1 2
HO2 Hydroperoxy radical rOH 0.971   1.007 0.036 1 3
HNCO Isocyanic acid rC=O 1.164   1.200 0.037 3 4
NH+ imidogen cation rHN 1.070 ±0.001 1.107 0.037 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.342 0.037 2 4
HOBr Hypobromous acid rOH 0.961   0.998 0.037 1 2
DO Hydroxyl-d rDO 0.970   1.007 0.037 1 2
OH Hydroxyl radical rOH 0.970   1.007 0.037 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.972 0.038 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.956 0.039 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.956 0.039 1 2
O2+ diatomic oxygen cation rOO 1.116   1.156 0.040 1 2
NH Imidogen rNH 1.036   1.076 0.040 1 2
BeF Beryllium monofluoride rBeF 1.361   1.402 0.041 1 2
BeCl beryllium monochloride rBeCl 1.797   1.840 0.043 1 2
CP Carbon monophosphide rC#P 1.562   1.605 0.043 1 2
CH Methylidyne rCH 1.120   1.163 0.044 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.102 0.044 12 13
BS boron sulfide rBS 1.609   1.653 0.044 1 2
HO2 Hydroperoxy radical rOO 1.331   1.375 0.044 1 2
F2 Fluorine diatomic rFF 1.412   1.456 0.044 1 2
H2CS Thioformaldehyde rC=S 1.611   1.655 0.045 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.697 0.045 1 2
MgS magnesium sulfide rMgS 2.143   2.188 0.045 1 2
C3O2 Carbon suboxide rC=O 1.146   1.192 0.046 2 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.641 0.046 1 2
MgH magnesium monohydride rMgH 1.730   1.776 0.047 1 2
BH Boron monohydride rBH 1.232   1.280 0.047 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.436 0.048 1 4
SiC silicon monocarbide rC-Si 1.722   1.770 0.048 1 2
O2 Oxygen diatomic rO=O 1.208   1.256 0.049 1 2
P2H4 H2PPH2 rPH 1.414   1.463 0.049 1 4
KBr Potassium Bromide rKBr 2.821 ±0.000 2.870 0.049 1 2
HNO3 Nitric acid rNO 1.406   1.455 0.049 1 2
OH- hydroxide anion rOH 0.964   1.013 0.049 1 2
HS+ sulfur monohydride cation rHS 1.374   1.424 0.050 1 2
P2H4 H2PPH2 rPH 1.417   1.467 0.050 1 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.762 0.050 2 6
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.786 0.050 1 2
SiN Silicon nitride rSiN 1.575   1.626 0.051 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.294 0.051 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.519 0.052 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.318 0.052 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.310 0.052 1 2
FO Oxygen monofluoride rFO 1.354   1.407 0.053 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.067 0.053 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.857 0.053 8 9
NF nitrogen fluoride rNF 1.317   1.371 0.054 1 2
ClCN chlorocyanogen rCCl 1.629   1.684 0.055 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.570 0.055 4 5
AlN Aluminum nitride rN#Al 1.786   1.841 0.055 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.330 0.055 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.330 0.055 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.776 0.056 2 5
LiCl lithium chloride rLiCl 2.021 ±0.000 2.077 0.057 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.821 0.057 1 3
HS Mercapto radical rSH 1.341   1.398 0.057 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.350 0.058 1 2
AlC Aluminum carbide rC=Al 1.955   2.013 0.058 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.231 0.060 1 2
CF Fluoromethylidyne rCF 1.276   1.336 0.060 1 2
F2O Difluorine monoxide rFO 1.405   1.467 0.062 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.727 0.062 1 2
AlO Aluminum monoxide rAlO 1.618   1.681 0.063 1 2
PH phosphorus monohydride rPH 1.422   1.485 0.063 1 2
CS carbon monosulfide rC#S 1.535   1.600 0.065 1 2
CCl2O Phosgene rCCl 1.737   1.802 0.065 2 3
PN Phosphorus mononitride rP#N 1.491   1.558 0.067 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.872 0.068 5 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.860 0.070 1 3
SiH Silylidyne rSiH 1.520   1.590 0.070 1 2
Li2 Lithium diatomic rLiLi 2.673   2.743 0.070 1 2
CH3ONO Methyl nitrite rNO 1.398   1.469 0.071 2 6
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.725 0.071 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.473 0.071 1 4
SiH+ silicon monohydride cation rHSi 1.504   1.578 0.074 1 2
AlH aluminum monohydride rAlH 1.648   1.724 0.076 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.518 0.078 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.690 0.078 1 3
BCl boron monochloride rBCl 1.719 ±0.000 1.798 0.079 1 2
AlS Aluminum sulfide rAlS 2.029   2.108 0.079 1 2
MgCl magnesium monochloride rMgCl 2.199   2.281 0.082 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.846 0.084 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.884 0.086 1 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.834 0.087 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.865 0.088 1 4
P2 Phosphorus diatomic rP#P 1.893   1.981 0.088 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.598 0.088 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.729 0.089 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.848 0.089 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.253 0.090 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.698 0.091 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.758 0.091 1 2
HOBr Hypobromous acid rBrO 1.834   1.926 0.092 2 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.646 0.092 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.258 0.092 1 2
As4 Arsenic tetramer rAsAs 2.435   2.530 0.095 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.912 0.102 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 2.031 0.102 1 2
SiH3F monofluorosilane rSiF 1.595   1.698 0.103 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.682 0.105 1 5
SiF silicon monofluoride rSiF 1.604   1.712 0.108 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.699 0.109 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.606 0.109 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.887 0.113 1 3
Si2 Silicon diatomic rSiSi 2.246   2.365 0.119 1 2
BrO Bromine monoxide rOBr 1.718   1.837 0.119 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.173 0.122 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.142 0.122 1 3
PO Phosphorus monoxide rP=O 1.476   1.598 0.122 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.156 0.123 1 4
PS phosphorus sulfide rP=S 1.900   2.025 0.125 1 2
PF phosphorus monofluoride rFP 1.593   1.718 0.125 1 2
CCl carbon monochloride rCCl 1.649   1.778 0.129 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.259 0.129 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.757 0.129 1 2
CCl2 dichloromethylene rCCl 1.711   1.840 0.129 1 2
SF Monosulfur monofluoride rSF 1.599   1.730 0.130 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.777 0.131 1 2
HOCl hypochlorous acid rClO 1.691   1.823 0.132 1 3
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.100 0.133 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.667 0.133 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.734 0.138 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.605 0.139 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.565 0.141 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.862 0.141 1 2
PO- phosphorus monoxide anion rOP 1.540   1.684 0.144 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.208 0.147 1 2
Br2 Bromine diatomic rBrBr 2.281   2.428 0.147 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.975 0.150 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.597 0.154 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.654 0.154 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.751 0.155 1 3
SO Sulfur monoxide rS=O 1.481   1.638 0.157 1 2
PCl phosphorus chloride rPCl 2.018   2.178 0.160 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.286 0.162 1 5
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.575 0.162 1 2
S2 Sulfur diatomic rS=S 1.889   2.052 0.163 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.301 0.165 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.856 0.167 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.171 0.169 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.192 0.172 1 2
SSO Disulfur monoxide rS=O 1.456   1.630 0.174 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.891 0.178 1 4
SCl sulfur monochloride rSCl 1.975   2.155 0.180 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.769 0.184 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.731 0.186 1 4
Cl2 Chlorine diatomic rClCl 1.988   2.178 0.190 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.623 0.192 1 2
SSO Disulfur monoxide rS=S 1.884   2.080 0.196 2 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.738 0.199 1 5
CaCl calcium monochloride rClCa 2.437   2.652 0.215 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.110 0.219 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.659 0.245 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.859 0.256 1 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.659 0.259 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.671 0.267 1 4
ClFO3 Perchloryl fluoride rFCl 1.598   1.884 0.286 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.947 0.306 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.366 0.326 1 3
C3H3NO Oxazole rCH 1.075   1.402 0.327 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.424 0.337 1 2
483 molecules.