National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at BLYP/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiO lithium oxide rLiO 1.688   1.633 -0.056 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.094 -0.036 2 7
C5H10 2-Pentene, (E)- rCC 1.576   1.543 -0.033 11 15
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.220 -0.026 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.446 -0.026 6 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.536 -0.024 3 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.245 -0.020 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.518 -0.018 1 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.758 -0.017 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.097 -0.015 1 5
C2H2O2 Ethanedial rCH 1.132   1.117 -0.015 1 3
C6H5OCH3 Anisole rCO 1.399   1.385 -0.014 1 7
C7H16 heptane rCH 1.121 ±0.007 1.107 -0.014 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.103 -0.012 2 6
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.366 -0.011 5 7
CH3CH2CH2CH3 Butane rCH 1.117   1.107 -0.010 1 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.552 -0.009 1 5
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.436 -0.009 7 8
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.103 -0.008 3 4
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.097 -0.007 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.102 -0.007 2 8
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.507 -0.007 3 9
CH3COCl Acetyl Chloride rCH 1.105   1.098 -0.007 2 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.508 -0.005 1 8
C5H9N Pentanenitrile rCC 1.478   1.473 -0.005 4 6
LiOH lithium hydroxide rOH 0.969   0.965 -0.004 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.527 -0.004 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.976 -0.004 6 8
C9H8 Indene rCC 1.415 ±0.170 1.411 -0.004 1 2
B2H6 Diborane rBH 1.200   1.196 -0.004 1 5
C5H8 Ethenylcyclopropane rCH 1.099   1.095 -0.004 1 6
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.511 -0.002 9 10
CH3ONO Methyl nitrite rCH 1.102   1.102 -0.000 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.710 0.001 1 3
C4H5N (E)-2-Butenenitrile rCC 1.432   1.433 0.001 8 10
NaLi lithium sodium rLiNa 2.889   2.890 0.001 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.091 0.001 1 4
C8H8 cubane rCH 1.097   1.099 0.002 1 9
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.532 0.002 1 3
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.553 0.002 9 12
C6H8 1,3-Cyclohexadiene rCH 1.100   1.103 0.003 5 11
C4H4N2 1,3-Diazine rC:N 1.350   1.353 0.003 3 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.090 0.003 11 12
B2H6 Diborane rBH 1.320   1.324 0.004 1 3
CH3CH2OH Ethanol rCH 1.098   1.102 0.004 1 6
CH2NH Methanimine rCH 1.103   1.107 0.004 1 3
CH2 Methylene rCH 1.085   1.089 0.004 1 2
C4H10O Methyl propyl ether rCH 1.107   1.111 0.004 10 11
NaH sodium hydride rNaH 1.887 ±0.000 1.890 0.004 1 2
CH3CH2CHO Propanal rCH 1.105   1.109 0.004 2 8
CH2PH H2CPH rCH 1.090 ±0.015 1.094 0.004 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.484 0.004 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.372 0.004 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.095 0.005 1 7
C3H6O Propylene oxide rCC 1.513   1.518 0.005 2 6
CH3NO3 Methyl nitrate rCH 1.095   1.100 0.005 5 8
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.478 0.005 1 3
C4H4N2 Succinonitrile rCC 1.561   1.566 0.005 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.105 0.005 3 6
C3H4N2 1H-Pyrazole rCH 1.082   1.087 0.005 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.088 0.005 5 6
CH3CH2CHO Propanal rCH 1.096   1.101 0.005 1 5
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.103 0.005 3 7
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.480 0.005 3 4
C5H8 Cyclopentene rCC 1.518   1.524 0.006 2 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.540 0.006 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.093 0.006 1 7
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.320 0.006 1 2
D2 Deuterium diatomic rDD 0.742   0.747 0.006 1 2
H2 Hydrogen diatomic rHH 0.741   0.747 0.006 1 2
HD Deuterium hydride rDH 0.741   0.747 0.006 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.094 0.006 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.103 0.006 5 6
HSe Selenium monohydride rHSe 1.475 ±0.010 1.481 0.006 1 2
CH3OCHO methyl formate rCH 1.101   1.107 0.006 3 8
C2H Ethynyl radical rC#C 1.217   1.223 0.006 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.512 0.006 1 2
C6H12 Cyclohexane rCH 1.101   1.107 0.006 1 7
C5H5N Pyridine rC:C 1.400   1.406 0.006 2 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.092 0.006 3 7
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.524 0.006 3 7
CH2NN diazomethane rC=N 1.300   1.307 0.007 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.087 0.007 3 4
CH3NC methyl isocyanide rCH 1.094   1.101 0.007 1 4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.515 0.007 2 6
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.433 0.007 1 2
CH3ONO Methyl nitrite rCH 1.090   1.097 0.007 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.025 0.007 2 6
CH2CO Ketene rCH 1.083   1.090 0.007 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.097 0.007 1 4
C4H4N2 Succinonitrile rCC 1.465   1.472 0.007 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.336 0.007 1 7
C6H8 1,3-Cyclohexadiene rCC 1.466   1.473 0.007 2 3
CH3CCH propyne rCH 1.096   1.103 0.007 1 5
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.352 0.007 2 3
C6H5OCH3 Anisole rCO 1.433   1.441 0.008 7 8
C2H5F fluoroethane rCH 1.095 ±0.007 1.103 0.008 1 4
C4H10O Methyl propyl ether rCH 1.093   1.101 0.008 5 6
CH3CH2CHO Propanal rCH 1.115   1.123 0.008 3 10
CH3CH2SH ethanethiol rCH 1.095   1.103 0.008 1 4
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.334 0.008 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.484 0.008 5 6
CH3CHO Acetaldehyde rCH 1.114   1.122 0.008 1 4
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.701 0.008 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.520 0.008 2 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.103 0.008 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.099 0.009 2 5
CH3CHS Thioacetaldehyde rCH 1.098   1.107 0.009 2 6
BH3 boron trihydride rBH 1.190   1.199 0.009 1 2
C4H8 cyclobutane rCH 1.093   1.103 0.009 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.095 0.009 3 8
C2H2 Acetylene rCH 1.063   1.072 0.009 1 3
C3H8 Propane rCH 1.096   1.106 0.010 1 4
HClO4 perchloric acid rHO 0.980   0.990 0.010 3 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.100 0.010 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.110 0.010 1 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.102 0.010 1 3
CH3CH2SH ethanethiol rCH 1.092   1.102 0.010 1 5
C4H6 Cyclobutene rCH 1.094   1.104 0.010 3 7
C6H6 Fulvene rC=C 1.349 ±0.002 1.358 0.010 1 2
CH3OCHO methyl formate rCH 1.086   1.096 0.010 1 5
C4H10O Methyl propyl ether rCH 1.099   1.109 0.010 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.485 0.010 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.481 0.010 1 2
C3H6 Cyclopropane rCH 1.083   1.093 0.010 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.109 0.010 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.092 0.010 1 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.227 0.010 2 5
C6H5OH phenol rCH 1.082   1.092 0.010 4 11
CH3CH2SH ethanethiol rCH 1.090   1.100 0.010 2 7
C4H10O Methyl propyl ether rCH 1.094   1.105 0.011 13 14
C4H10O Ethoxy ethane rCH 1.092   1.103 0.011 4 10
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.095 0.011 2 6
BeH beryllium monohydride rBeH 1.343   1.353 0.011 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.099 0.011 5 6
C4H6 Cyclobutene rCH 1.083   1.094 0.011 1 5
C6H6 Fulvene rCH 1.080 ±0.005 1.091 0.011 5 11
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.073 0.011 4 5
C4H10O Ethoxy ethane rCH 1.100   1.111 0.011 2 6
C2H5N Aziridine rCH 1.083   1.094 0.011 3 5
C4H8 cyclobutane rCH 1.091   1.102 0.011 1 6
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.481 0.011 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.101 0.011 2 7
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.481 0.011 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.101 0.011 9 11
C3H7SH 1-Propanethiol rCH 1.090   1.101 0.011 8 10
C6H5OH phenol rCH 1.084   1.095 0.011 2 9
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.103 0.011 3 9
C6H12 Cyclohexane rCH 1.093   1.105 0.011 1 13
C5H10 2-Pentene, (Z)- rCH 1.092   1.103 0.011 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.106 0.011 1 2
C4H10O Methyl propyl ether rCH 1.091   1.102 0.011 5 8
C4H10O Ethoxy ethane rCH 1.090   1.102 0.012 4 12
CH3CH2CHO Propanal rCC 1.509   1.521 0.012 2 3
C6H6 Fulvene rCH 1.078 ±0.005 1.090 0.012 3 9
C5H8 Cyclobutane, methylene- rCC 1.524   1.536 0.012 1 3
C2H5N Aziridine rCH 1.084   1.096 0.012 3 6
CH3CCH propyne rCH 1.060   1.072 0.012 3 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.098 0.012 2 7
CuH Copper monohydride rHCu 1.463   1.475 0.012 1 2
C6H5OH phenol rC:C 1.398   1.410 0.012 1 2
CH2NN diazomethane rHC 1.075   1.087 0.012 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.101 0.012 9 10
C3H7SH 1-Propanethiol rCH 1.092   1.104 0.012 5 7
C3H7SH 1-Propanethiol rCC 1.529   1.541 0.012 7 10
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.475 0.012 2 3
C3H4 cyclopropene rCH 1.088   1.101 0.013 1 6
HS+ sulfur monohydride cation rHS 1.374   1.387 0.013 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.095 0.013 1 3
C4H4N2 1,3-Diazine rCH 1.082   1.095 0.013 2 8
CH2CHCl Ethene, chloro- rCH 1.079   1.092 0.013 2 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.104 0.013 2 6
C7H16 heptane rCC 1.534   1.547 0.013 1 2
CH4 Methane rCH 1.087 ±0.001 1.100 0.013 1 2
C2H2O2 Ethanedial rCC 1.526   1.539 0.013 1 2
CH3CHO Acetaldehyde rCH 1.086   1.099 0.013 2 5
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.121 0.013 1 5
SiH4 Silane rSiH 1.480 ±0.000 1.493 0.013 1 2
C4H10O Ethoxy ethane rCC 1.517   1.531 0.014 2 4
C6H6 Fulvene rC=C 1.355 ±0.004 1.369 0.014 3 5
C4H6 Cyclobutene rCC 1.517   1.531 0.014 1 3
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.306 0.014 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.201 0.014 1 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.233 0.014 1 4
SiH3F monofluorosilane rSiH 1.476   1.490 0.014 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.094 0.014 2 6
C3H4 cyclopropene rCH 1.072   1.086 0.014 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.091 0.014 2 5
C6H6 Fulvene rCC 1.470 ±0.004 1.484 0.014 1 3
SiH3Cl chlorosilane rSiH 1.475   1.489 0.014 1 3
SiHCl3 Trichlorosilane rSiH 1.464   1.478 0.014 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.103 0.014 1 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.105 0.014 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.099 0.014 2 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.691 0.014 1 2
C4H10O Methyl propyl ether rCC 1.530   1.545 0.015 5 13
CH3CH2OH Ethanol rCH 1.088   1.103 0.015 1 5
H2Se Hydrogen selenide rHSe 1.460   1.475 0.015 1 2
CN Cyano radical rC#N 1.172   1.187 0.015 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.580 0.015 3 4
CH3CH2CH2CH3 Butane rCC 1.531   1.547 0.016 1 2
CH3CH2CHO Propanal rCC 1.523   1.539 0.016 1 2
C2H2 Acetylene rC#C 1.203   1.218 0.016 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.552 0.016 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.103 0.016 1 2
BH Boron monohydride rBH 1.232   1.248 0.016 1 2
CHONH2 formamide rNH 1.001   1.017 0.016 3 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.240 0.016 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.095 0.016 3 9
CH3NHCH3 Dimethylamine rCH 1.098   1.115 0.017 3 5
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.103 0.017 3 5
BN boron nitride rB=N 1.325   1.342 0.017 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.159 0.017 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.531 0.017 1 4
OH- hydroxide anion rOH 0.964   0.981 0.017 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.432 0.017 1 2
C6H5OH phenol rCH 1.076   1.093 0.017 3 10
CH3NHCH3 Dimethylamine rCH 1.084   1.101 0.017 3 9
CH3ONO Methyl nitrite rN=O 1.182   1.199 0.017 6 7
ClCN chlorocyanogen rC#N 1.161   1.178 0.017 2 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.110 0.018 1 3
H2O Water rOH 0.958 ±0.000 0.976 0.018 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.433 0.018 3 4
CHONH2 formamide rNH 1.001   1.019 0.018 3 5
CN- cyanide anion rC#N 1.177 ±0.004 1.195 0.018 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.515 0.018 1 2
C4H6O Cyclobutanone rCC 1.556   1.574 0.018 3 5
C5H5N Pyridine rC:C 1.390   1.408 0.018 3 5
BO boron monoxide rB=O 1.205   1.223 0.018 1 2
CCl2O Phosgene rC=O 1.177   1.195 0.018 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.529 0.019 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.565 0.019 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.098 0.019 1 9
CH3CH(NH2)COOH Alanine rCC 1.544   1.563 0.019 3 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.547 0.019 1 3
C4H10O Methyl propyl ether rCO 1.413   1.432 0.019 1 9
C3H4O Cyclopropanone rCC 1.575   1.594 0.019 3 4
C2H3 vinyl rCH 1.085   1.104 0.019 2 4
C4H10O Methyl propyl ether rCC 1.516   1.535 0.019 10 13
P2H4 H2PPH2 rPH 1.417   1.436 0.019 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.525 0.020 1 2
CH3ONO Methyl nitrite rCO 1.437   1.457 0.020 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.357 0.020 1 2
N2 Nitrogen diatomic rN#N 1.098   1.118 0.020 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.200 0.020 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.370 0.020 1 4
SiN Silicon nitride rSiN 1.575   1.595 0.020 1 2
CH Methylidyne rCH 1.120   1.140 0.020 1 2
P2H4 H2PPH2 rPH 1.414   1.434 0.020 1 4
NH Imidogen rNH 1.036   1.057 0.021 1 2
BeO beryllium oxide rBe=O 1.331   1.351 0.021 1 2
C3H7N Cyclopropylamine rCH 1.080   1.101 0.021 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.175 0.021 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.461 0.021 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.136 0.021 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.187 0.021 2 3
CH2NN diazomethane rN=N 1.139   1.160 0.021 2 3
OCSe Carbonyl selenide rC=O 1.159   1.180 0.021 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.391 0.021 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.150 0.021 1 2
NH2CONH2 Urea rNH 0.998   1.019 0.022 4 8
CP Carbon monophosphide rC#P 1.562   1.584 0.022 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.939 0.022 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.515 0.022 2 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.359 0.022 3 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.367 0.022 1 2
DO Hydroxyl-d rDO 0.970   0.992 0.022 1 2
NO+ nitric oxide cation rN=O 1.066   1.088 0.022 1 2
OH Hydroxyl radical rOH 0.970   0.992 0.022 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.538 0.022 10 13
GeH germylidene rHGe 1.588   1.610 0.022 1 2
CH3CH2OH Ethanol rCH 1.086   1.108 0.022 2 8
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.433 0.022 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.939 0.022 1 2
HOBr Hypobromous acid rOH 0.961   0.983 0.022 1 2
HO2 Hydroperoxy radical rOH 0.971   0.993 0.023 1 3
HO2 Hydroperoxy radical rOO 1.331   1.353 0.023 1 2
C3H6 Cyclopropane rCC 1.501   1.524 0.023 1 2
CH2CO Ketene rC=O 1.162   1.185 0.023 2 3
SiC silicon monocarbide rC-Si 1.722   1.745 0.023 1 2
C4H10O Methyl propyl ether rCH 1.086   1.109 0.023 1 4
C4H6 Methylenecyclopropane rCC 1.457   1.480 0.023 2 5
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.298 0.023 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.298 0.023 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.216 0.024 2 4
C2 Carbon diatomic rC=C 1.243   1.266 0.024 1 2
C6H5OH phenol rCO 1.364   1.388 0.024 1 7
BF Boron monofluoride rBF 1.267 ±0.000 1.291 0.024 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.514 0.024 8 14
C4H6O Cyclobutanone rCC 1.527   1.551 0.024 2 3
C4H4N2 1,3-Diazine rC:N 1.328   1.352 0.024 2 6
MgH+ magnesium monohydride cation rHMg 1.652   1.676 0.025 1 2
HS Mercapto radical rSH 1.341   1.366 0.025 1 2
BeCl beryllium monochloride rBeCl 1.797   1.822 0.025 1 2
H2CS Thioformaldehyde rC=S 1.611   1.636 0.025 1 2
HNCO Isocyanic acid rC=O 1.164   1.189 0.025 3 4
DS Mercapto-d rSD 1.341   1.366 0.025 1 2
BeS beryllium sulfide rBe=S 1.742   1.767 0.025 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.342 0.026 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.413 0.026 1 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.621 0.026 1 2
PH phosphorus monohydride rPH 1.422   1.448 0.026 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.528 0.026 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.523 0.026 1 2
CS carbon monosulfide rC#S 1.535   1.562 0.027 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.229 0.027 2 4
BS boron sulfide rBS 1.609   1.636 0.027 1 2
O2+ diatomic oxygen cation rOO 1.116   1.144 0.027 1 2
C5H8 Spiropentane rCC 1.470   1.497 0.027 1 2
C2H Ethynyl radical rCH 1.047   1.074 0.028 1 3
BF3 Borane, trifluoro- rBF 1.307   1.335 0.028 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.444 0.028 1 5
CH3OCHO methyl formate rCO 1.334   1.362 0.028 2 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.579 0.028 3 6
C3H5 Allyl radical rCH 1.069   1.098 0.029 1 2
CH3OCHO methyl formate rCO 1.437   1.466 0.029 1 2
ClCN chlorocyanogen rCCl 1.629   1.658 0.029 1 2
C4H4N2 Pyridazine rCH 1.064   1.093 0.029 1 5
C4H10O Ethoxy ethane rCO 1.411   1.440 0.029 1 2
C3H3NO Oxazole rCO 1.357   1.386 0.029 1 5
MgO magnesium oxide rMgO 1.749   1.778 0.029 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.117 0.029 2 5
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.377 0.029 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.534 0.030 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.545 0.030 4 5
BCl boron monochloride rBCl 1.719 ±0.000 1.750 0.030 1 2
AlN Aluminum nitride rN#Al 1.786   1.817 0.030 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.775 0.030 1 2
MgOH magnesium hydroxide rOH 0.940   0.970 0.030 1 3
As2 Arsenic diatomic rAs#As 2.103   2.133 0.031 1 2
SiH Silylidyne rSiH 1.520   1.551 0.031 1 2
LiOH lithium hydroxide rLiO 1.582   1.613 0.032 1 2
C4H10O Methyl propyl ether rCO 1.408   1.441 0.033 9 10
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.975 0.033 1 2
CF Fluoromethylidyne rCF 1.276   1.309 0.033 1 2
O2 Oxygen diatomic rO=O 1.208   1.240 0.033 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.959 0.033 1 2
MgH magnesium monohydride rMgH 1.730   1.763 0.034 1 2
F2 Fluorine diatomic rFF 1.412   1.446 0.034 1 2
BeF Beryllium monofluoride rBeF 1.361   1.395 0.034 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.543 0.034 2 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.433 0.035 1 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.910 0.035 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.519 0.035 4 11
CHClCCl2 Trichloroethylene rCCl 1.712   1.747 0.035 2 6
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.206 0.035 1 2
C3O2 Carbon suboxide rC=C 1.251   1.286 0.035 1 2
P2 Phosphorus diatomic rP#P 1.893   1.929 0.035 1 2
FO Oxygen monofluoride rFO 1.354   1.390 0.036 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.967 0.037 2 3
C4H10O Propane, 2-methoxy- rCO 1.422   1.459 0.037 5 14
LiF lithium fluoride rLiF 1.564 ±0.000 1.601 0.037 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.342 0.037 2 4
B2 Boron diatomic rBB 1.590   1.628 0.038 1 2
AlH aluminum monohydride rAlH 1.648   1.686 0.038 1 2
NF nitrogen fluoride rNF 1.317   1.355 0.039 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.549 0.039 1 2
C3O2 Carbon suboxide rC=O 1.146   1.186 0.040 2 4
C5H10 2-Pentene, (Z)- rCH 1.058   1.099 0.041 12 13
AlC Aluminum carbide rC=Al 1.955   1.996 0.041 1 2
MgS magnesium sulfide rMgS 2.143   2.184 0.041 1 2
AlO Aluminum monoxide rAlO 1.618   1.659 0.042 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.762 0.042 2 5
As4 Arsenic tetramer rAsAs 2.435   2.477 0.042 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.396 0.043 5 10
LiCl lithium chloride rLiCl 2.021 ±0.000 2.064 0.043 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.551 0.044 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.487 0.044 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.095 0.044 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.848 0.044 8 9
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.574 0.044 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.406 0.045 1 2
PO Phosphorus monoxide rP=O 1.476   1.521 0.045 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.641 0.045 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.469 0.045 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.975 0.046 1 2
F2O Difluorine monoxide rFO 1.405   1.451 0.046 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.123 0.046 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.809 0.046 1 3
Cu2 Copper dimer rCuCu 2.220   2.265 0.046 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.970 0.046 1 3
AlS Aluminum sulfide rAlS 2.029   2.076 0.047 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.973 0.048 1 4
PS phosphorus sulfide rP=S 1.900   1.948 0.048 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.655 0.048 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.874 0.049 1 2
PO- phosphorus monoxide anion rOP 1.540   1.589 0.049 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.661 0.049 1 3
PO2 Phosphorus dioxide rP=O 1.467   1.516 0.050 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.605 0.051 1 2
CCl2O Phosgene rCCl 1.737   1.788 0.051 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.102 0.052 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.629 0.052 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.844 0.054 1 3
KH Potassium hydride rHK 2.243 ±0.001 2.297 0.054 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.087 0.054 1 4
SiH3F monofluorosilane rSiF 1.595   1.649 0.054 1 2
CCl carbon monochloride rCCl 1.649   1.704 0.054 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.468 0.055 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.076 0.056 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.990 0.056 1 2
MgF Magnesium monofluoride rMgF 1.750   1.806 0.056 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.819 0.057 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.793 0.057 1 2
Li2 Lithium diatomic rLiLi 2.673   2.730 0.057 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.861 0.057 5 8
BrO Bromine monoxide rOBr 1.718   1.775 0.058 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.225 0.059 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.807 0.060 1 3
SSO Disulfur monoxide rS=O 1.456   1.517 0.061 1 2
SO Sulfur monoxide rS=O 1.481   1.542 0.061 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.715 0.061 1 2
MgCl magnesium monochloride rMgCl 2.199   2.262 0.063 1 2
SiF silicon monofluoride rSiF 1.604   1.668 0.064 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.598 0.064 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.495 0.064 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.810 0.065 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.656 0.066 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.843 0.066 1 4
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.825 0.066 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.128 0.066 1 2
HOBr Hypobromous acid rBrO 1.834   1.901 0.067 2 3
PCl phosphorus chloride rPCl 2.018   2.085 0.067 1 2
HNO3 Nitric acid rNO 1.406   1.473 0.067 1 2
S2 Sulfur diatomic rS=S 1.889   1.957 0.067 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.231 0.067 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.198 0.068 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.733 0.068 1 2
PF phosphorus monofluoride rFP 1.593   1.660 0.068 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.569 0.068 1 2
CCl2 dichloromethylene rCCl 1.711   1.780 0.068 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.867 0.069 1 4
SF Monosulfur monofluoride rSF 1.599   1.670 0.070 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.846 0.072 1 2
Br2 Bromine diatomic rBrBr 2.281   2.355 0.074 1 2
Si2 Silicon diatomic rSiSi 2.246   2.320 0.074 1 2
SSO Disulfur monoxide rS=S 1.884   1.958 0.074 2 3
HOCl hypochlorous acid rClO 1.691   1.766 0.075 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.490 0.076 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.704 0.076 1 2
CH3ONO Methyl nitrite rNO 1.398   1.476 0.078 2 6
SCl sulfur monochloride rSCl 1.975   2.055 0.080 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.217 0.081 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.893 0.083 1 3
PCl5 Phosphorus pentachloride rPCl 2.020   2.104 0.084 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.680 0.084 1 3
CH3NO3 Methyl nitrate rNO 1.402   1.487 0.085 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.732 0.086 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.907 0.086 1 2
MgOH magnesium hydroxide rMgO 1.767   1.854 0.087 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.980 0.089 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.635 0.090 1 4
PCl5 Phosphorus pentachloride rPCl 2.124   2.214 0.090 1 5
ClFO3 Perchloryl fluoride rCl=O 1.400   1.490 0.090 2 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.866 0.092 1 3
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.560 0.093 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.083 0.095 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.816 0.095 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.502 0.098 1 4
KCl Potassium Chloride rKCl 2.667 ±0.000 2.769 0.102 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.641 0.102 1 5
KF Potassium Fluoride rKF 2.171 ±0.000 2.275 0.104 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.690 0.104 1 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.800 0.111 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.836 0.123 1 4
CaH Calcium monohydride rHCa 2.003 ±0.000 2.137 0.135 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.106 0.139 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.120 0.144 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.759 0.156 1 3
CaCl calcium monochloride rClCa 2.437   2.596 0.160 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.803 0.162 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.777 0.179 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.318 0.278 1 3
C3H3NO Oxazole rCH 1.075   1.404 0.328 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.433 0.346 1 2
477 molecules.