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 B3LYP/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Si2 Silicon diatomic rSiSi 2.246   2.178 -0.068 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.529 -0.047 11 15
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.522 -0.038 3 5
C6H6 Fulvene rCH 1.130 ±0.030 1.093 -0.037 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.211 -0.035 1 2
C6H5OCH3 Anisole rCO 1.399   1.366 -0.033 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.506 -0.030 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.443 -0.029 6 8
NaF sodium fluoride rNaF 1.926 ±0.000 1.900 -0.026 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.537 -0.024 1 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.752 -0.024 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.354 -0.023 5 7
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.245 -0.020 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.497 -0.017 1 8
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.498 -0.016 3 9
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.489 -0.016 1 5
C6H5OCH3 Anisole rCO 1.433   1.417 -0.016 7 8
CH2O2 Dioxirane rOO 1.516 ±0.003 1.500 -0.015 4 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.516 -0.015 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.097 -0.015 1 5
C7H16 heptane rCH 1.121 ±0.007 1.107 -0.014 1 8
N2O3 Dinitrogen trioxide rN=O 1.217   1.203 -0.014 2 5
C9H8 Indene rCC 1.415 ±0.170 1.401 -0.014 1 2
C4H4N2 Succinonitrile rCC 1.561   1.548 -0.013 1 2
C2H2O2 Ethanedial rCH 1.132   1.119 -0.013 1 3
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.538 -0.013 9 12
CaH Calcium monohydride rHCa 2.003 ±0.000 1.990 -0.013 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.967 -0.013 6 8
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.501 -0.012 9 10
C5H9N Pentanenitrile rCC 1.478   1.466 -0.012 4 6
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.103 -0.012 2 6
C3H8O2 Methane, dimethoxy- rCO 1.432   1.421 -0.011 4 6
CH3CH2CH2CH3 Butane rCH 1.117   1.106 -0.011 1 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.358 -0.010 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.340 -0.010 3 5
LiOH lithium hydroxide rOH 0.969   0.959 -0.010 1 3
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.436 -0.009 7 8
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.361 -0.009 1 2
CH3OCHO methyl formate rCO 1.437   1.428 -0.009 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.102 -0.009 3 4
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.096 -0.008 1 7
NaLi lithium sodium rLiNa 2.889   2.881 -0.008 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.102 -0.007 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.098 -0.007 2 5
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.343 -0.007 1 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.512 -0.006 3 7
C5H12O Butane, 1-methoxy- rCO 1.415   1.409 -0.006 3 4
C3H6O Propylene oxide rCC 1.513   1.507 -0.006 2 6
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.213 -0.006 1 4
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.323 -0.006 1 7
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.469 -0.006 3 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.525 -0.005 1 3
O2+ diatomic oxygen cation rOO 1.116   1.111 -0.005 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.340 -0.005 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.340 -0.005 2 3
C5H8 Ethenylcyclopropane rCH 1.099   1.094 -0.005 1 6
C5H8 Cyclopentene rCC 1.518   1.513 -0.005 2 4
C4H10O Methyl propyl ether rCO 1.413   1.408 -0.005 1 9
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.421 -0.005 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.502 -0.004 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.508 -0.004 2 5
C5H5N Pyridine rC:C 1.400   1.396 -0.004 2 5
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.505 -0.003 2 6
C2H Ethynyl radical rC#C 1.217   1.214 -0.003 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.395 -0.003 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.409 -0.002 1 2
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.312 -0.002 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.185 -0.002 1 3
C7H16 heptane rCC 1.534   1.532 -0.002 1 2
HO2 Hydroperoxy radical rOO 1.331   1.329 -0.002 1 2
F2 Fluorine diatomic rFF 1.412   1.410 -0.002 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.347 -0.002 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.885 -0.001 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.545 -0.001 1 2
C2H2O2 Ethanedial rCC 1.526   1.525 -0.001 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.431 -0.001 8 10
CH2NN diazomethane rC=N 1.300   1.299 -0.001 1 2
C3H4O Cyclopropanone rCC 1.575   1.574 -0.001 3 4
CH3ONO Methyl nitrite rCH 1.102   1.101 -0.001 1 4
FO Oxygen monofluoride rFO 1.354   1.354 0.000 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.154 0.000 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.529 0.000 7 10
N2O3 Dinitrogen trioxide rN=O 1.142   1.142 0.000 1 3
MgO magnesium oxide rMgO 1.749   1.749 0.000 1 2
C4H10O Methyl propyl ether rCC 1.530   1.530 0.000 5 13
B2H6 Diborane rBH 1.200   1.201 0.001 1 5
CH2CHCH2CH3 1-Butene rCC 1.536   1.537 0.001 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.525 0.001 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.566 0.001 3 4
C8H8 cubane rCH 1.097   1.098 0.001 1 9
CH3ONO Methyl nitrite rCO 1.437   1.438 0.001 1 2
HClO4 perchloric acid rHO 0.980   0.981 0.001 3 6
C4H4N2 Succinonitrile rCC 1.465   1.466 0.001 1 3
NO+ nitric oxide cation rN=O 1.066   1.067 0.001 1 2
O2 Oxygen diatomic rO=O 1.208   1.209 0.001 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.498 0.001 1 2
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
C4H10O Ethoxy ethane rCC 1.517   1.518 0.001 2 4
CH3CH2CH2CH3 Butane rCC 1.531   1.533 0.002 1 2
BN boron nitride rB=N 1.325   1.327 0.002 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.357 0.002 3 5
CCl2O Phosgene rC=O 1.177   1.178 0.002 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.478 0.002 5 6
CH2CHCl Ethene, chloro- rCH 1.090   1.092 0.002 1 4
OCSe Carbonyl selenide rC=O 1.159   1.161 0.002 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.102 0.002 5 11
N2O3 Dinitrogen trioxide rN=O 1.202   1.204 0.002 2 4
CH3CH(NH2)COOH Alanine rCC 1.544   1.546 0.002 3 4
C6H8 1,3-Cyclohexadiene rCC 1.466   1.468 0.002 2 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.390 0.002 1 4
CH3CH2CHO Propanal rCC 1.523   1.525 0.002 1 2
C6H5OH phenol rCO 1.364   1.366 0.002 1 7
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.118 0.003 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.183 0.003 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.090 0.003 11 12
CH3CH2CHO Propanal rCH 1.105   1.108 0.003 2 8
NF nitrogen fluoride rNF 1.317   1.320 0.003 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.185 0.003 6 7
CH3ONO Methyl nitrite rNO 1.398   1.401 0.003 2 6
C6H5OH phenol rC:C 1.398   1.401 0.003 1 2
CN Cyano radical rC#N 1.172   1.175 0.003 1 2
LiOH lithium hydroxide rLiO 1.582   1.585 0.003 1 2
BO boron monoxide rB=O 1.205   1.208 0.003 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.479 0.004 1 2
C4H6 Cyclobutene rCC 1.517   1.521 0.004 1 3
CH3CH2OH Ethanol rCH 1.098   1.102 0.004 1 6
ClCN chlorocyanogen rC#N 1.161   1.164 0.004 2 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.420 0.004 1 5
C6H8 1,3-Cyclohexadiene rCH 1.090   1.094 0.004 1 7
C4H10O Methyl propyl ether rCH 1.107   1.111 0.004 10 11
CH2NH Methanimine rCH 1.103   1.107 0.004 1 3
HNO3 Nitric acid rNO 1.406   1.410 0.004 1 2
CH2NN diazomethane rN=N 1.139   1.143 0.004 2 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.518 0.004 1 4
C4H6O Cyclobutanone rCC 1.556   1.560 0.004 3 5
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.475 0.004 1 5
C4H10O Ethoxy ethane rCO 1.411   1.415 0.004 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.091 0.004 1 7
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.485 0.005 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.023 0.005 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.105 0.005 3 6
CH3CH2CHO Propanal rCH 1.096   1.101 0.005 1 5
C3H4N2 1H-Pyrazole rCH 1.082   1.087 0.005 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.100 0.005 5 8
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.321 0.005 1 3
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.093 0.005 2 3
C3H4N2 1H-Pyrazole rCH 1.083   1.088 0.005 5 6
C6H12 Cyclohexane rCH 1.101   1.107 0.006 1 7
F2O Difluorine monoxide rFO 1.405   1.411 0.006 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.230 0.006 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.096 0.006 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.104 0.006 3 7
CH2 Methylene rCH 1.085   1.091 0.006 1 2
CH3CCH propyne rCH 1.096   1.102 0.006 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.103 0.006 5 6
CH2CO Ketene rC=O 1.162   1.168 0.006 2 3
C3H4N2 1H-Pyrazole rCH 1.080   1.086 0.006 3 4
NS+ nitrogen sulfide cation rNS 1.440   1.446 0.006 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.473 0.006 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.135 0.006 1 2
CH3ONO Methyl nitrite rCH 1.090   1.096 0.006 1 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.092 0.006 3 7
CH3NC methyl isocyanide rCH 1.094   1.100 0.006 1 4
C6H6 Fulvene rCC 1.470 ±0.004 1.477 0.007 1 3
N2 Nitrogen diatomic rN#N 1.098   1.104 0.007 1 2
CH2CO Ketene rCH 1.083   1.089 0.007 1 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.470 0.007 2 3
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.334 0.007 1 2
C4H10O Methyl propyl ether rCC 1.516   1.523 0.007 10 13
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.535 0.007 1 3
BeO beryllium oxide rBe=O 1.331   1.338 0.007 1 2
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
CH3CH2SH ethanethiol rCH 1.095   1.102 0.007 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.184 0.007 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.477 0.007 1 2
C4H10O Methyl propyl ether rCH 1.093   1.101 0.008 5 6
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.481 0.008 1 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.345 0.008 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.572 0.008 1 2
HNCO Isocyanic acid rC=O 1.164   1.172 0.008 3 4
CH3CHS Thioacetaldehyde rCH 1.098   1.106 0.008 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.098 0.008 2 5
C5H5N Pyridine rC:C 1.390   1.398 0.008 3 5
CH3CH2CHO Propanal rCH 1.115   1.123 0.008 3 10
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.346 0.009 3 5
C4H8 cyclobutane rCH 1.093   1.102 0.009 1 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.104 0.009 2 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.099 0.009 1 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.604 0.009 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.201 0.009 2 4
C10H8 naphthalene rC:C 1.410   1.419 0.009 2 3
C4H10O Methyl propyl ether rCO 1.408   1.417 0.009 9 10
As2 Arsenic diatomic rAs#As 2.103   2.112 0.009 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.109 0.009 1 11
C3H8 Propane rCH 1.096   1.105 0.009 1 4
C4H6 Cyclobutene rCH 1.094   1.103 0.009 3 7
C2H5F fluoroethane rCC 1.505 ±0.007 1.514 0.009 1 2
C2H2 Acetylene rCH 1.063   1.072 0.009 1 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.095 0.009 3 8
C3H6 Cyclopropane rCC 1.501   1.510 0.009 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.484 0.009 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.927 0.010 1 2
C6H5OH phenol rCH 1.082   1.092 0.010 4 11
C2H5F fluoroethane rCH 1.095 ±0.007 1.105 0.010 1 4
C4H10O Ethoxy ethane rCH 1.092   1.102 0.010 4 10
CH3CHO Acetaldehyde rCH 1.114   1.124 0.010 1 4
CP Carbon monophosphide rC#P 1.562   1.572 0.010 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.102 0.010 1 3
CH3NO3 Methyl nitrate rCH 1.088   1.098 0.010 5 6
CH3CH2SH ethanethiol rCH 1.092   1.102 0.010 1 5
C4H8 cyclobutane rCH 1.091   1.101 0.010 1 6
H2CS Thioformaldehyde rC=S 1.611   1.621 0.010 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.545 0.010 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.526 0.010 10 13
C3H6 Cyclopropane rCH 1.083   1.093 0.010 1 4
C6H12 Cyclohexane rCH 1.093   1.103 0.010 1 13
CH2O2 Dioxirane rCH 1.090 ±0.002 1.101 0.010 1 2
C4H10O Methyl propyl ether rCH 1.094   1.104 0.010 13 14
HF Hydrogen fluoride rHF 0.917 ±0.000 0.927 0.010 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.094 0.010 2 6
C6H6 Fulvene rCH 1.080 ±0.005 1.090 0.010 5 11
C4H6 Cyclobutene rCH 1.083   1.094 0.011 1 5
CF Fluoromethylidyne rCF 1.276   1.287 0.011 1 2
PN Phosphorus mononitride rP#N 1.491   1.502 0.011 1 2
C6H5OH phenol rCH 1.084   1.095 0.011 2 9
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.103 0.011 3 9
C4H10O Methyl propyl ether rCH 1.099   1.110 0.011 1 2
C4H10O Methyl propyl ether rCH 1.091   1.102 0.011 5 8
H2O Water rOH 0.958 ±0.000 0.969 0.011 1 2
CH3CH2SH ethanethiol rCH 1.090   1.101 0.011 2 7
B2H6 Diborane rBH 1.320   1.331 0.011 1 3
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.073 0.011 4 5
C6H6 Fulvene rCH 1.078 ±0.005 1.089 0.011 3 9
C4H10O Propane, 2-methoxy- rCO 1.422   1.433 0.011 5 14
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.110 0.011 2 6
C4H4N2 1,3-Diazine rC:N 1.328   1.339 0.011 2 6
C4H10O Ethoxy ethane rCH 1.100   1.111 0.011 2 6
C5H10 2-Pentene, (Z)- rCH 1.092   1.103 0.011 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.504 0.011 2 3
C2H5F fluoroethane rCH 1.090 ±0.007 1.101 0.011 2 7
C4H10O Ethoxy ethane rCH 1.090   1.101 0.011 4 12
C2H5N Aziridine rCH 1.083   1.095 0.012 3 5
C2H5N Aziridine rCH 1.084   1.096 0.012 3 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.102 0.012 9 11
C3H7SH 1-Propanethiol rCH 1.090   1.102 0.012 8 10
HS+ sulfur monohydride cation rHS 1.374   1.386 0.012 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.103 0.012 2 6
SiC silicon monocarbide rC-Si 1.722   1.734 0.012 1 2
CH3CCH propyne rCH 1.060   1.072 0.012 3 4
HO2 Hydroperoxy radical rOH 0.971   0.983 0.012 1 3
CH2NN diazomethane rHC 1.075   1.087 0.012 1 4
BeS beryllium sulfide rBe=S 1.742   1.754 0.012 1 2
BeH beryllium monohydride rBeH 1.343   1.355 0.012 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.107 0.012 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.094 0.012 1 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.563 0.012 3 6
C3H7SH 1-Propanethiol rCH 1.092   1.104 0.012 5 7
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.688 0.012 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.102 0.013 9 10
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.705 0.013 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.092 0.013 2 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.179 0.013 2 3
CH3CH2Cl Ethyl chloride rCH 1.086   1.099 0.013 2 7
C5H10 2-Pentene, (Z)- rCC 1.490   1.503 0.013 8 14
MgH+ magnesium monohydride cation rHMg 1.652   1.665 0.013 1 2
CH3CHO Acetaldehyde rCH 1.086   1.099 0.013 2 5
CH4 Methane rCH 1.087 ±0.001 1.100 0.013 1 2
C3H4 cyclopropene rCH 1.088   1.101 0.013 1 6
C3H3NO Oxazole rCO 1.357   1.371 0.013 1 5
C4H4N2 1,3-Diazine rCH 1.082   1.095 0.013 2 8
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.093 0.013 2 6
C4H6O Cyclobutanone rCC 1.527   1.541 0.014 2 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.096 0.014 1 3
SiN Silicon nitride rSiN 1.575   1.589 0.014 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.104 0.014 1 3
CH3CH2OH Ethanol rCH 1.088   1.102 0.014 1 5
HOBr Hypobromous acid rOH 0.961   0.975 0.014 1 2
C3H4 cyclopropene rCH 1.072   1.086 0.014 2 4
DO Hydroxyl-d rDO 0.970   0.984 0.014 1 2
OH Hydroxyl radical rOH 0.970   0.984 0.014 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.471 0.014 2 5
OCSe Carbonyl selenide rC=Se 1.709   1.723 0.014 1 3
BH3 boron trihydride rBH 1.190   1.204 0.014 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.479 0.015 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.092 0.015 2 5
CH3CHS Thioacetaldehyde rCH 1.089   1.104 0.015 1 4
SiH4 Silane rSiH 1.480 ±0.000 1.495 0.015 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.100 0.015 2 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.123 0.015 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.102 0.015 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.376 0.015 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.307 0.015 1 2
SiH3F monofluorosilane rSiH 1.476   1.491 0.015 1 3
P2 Phosphorus diatomic rP#P 1.893   1.909 0.015 1 2
SiH3Cl chlorosilane rSiH 1.475   1.490 0.015 1 3
LiO lithium oxide rLiO 1.688   1.704 0.016 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.282 0.016 1 2
BF3 Borane, trifluoro- rBF 1.307   1.323 0.016 1 2
C6H5OH phenol rCH 1.076   1.093 0.017 3 10
CS carbon monosulfide rC#S 1.535   1.552 0.017 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.096 0.017 3 9
CH3NHCH3 Dimethylamine rCH 1.098   1.115 0.017 3 5
C5H8 Spiropentane rCC 1.470   1.487 0.017 1 2
CH3OCHO methyl formate rCH 1.101   1.118 0.017 3 8
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.519 0.017 1 2
CH3OCHO methyl formate rCO 1.334   1.351 0.017 2 3
P2H4 H2PPH2 rPH 1.417   1.434 0.017 1 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.104 0.018 3 5
CH3NHCH3 Dimethylamine rCH 1.084   1.102 0.018 3 9
CH3OCHO methyl formate rCH 1.086   1.104 0.018 1 5
C2H3 vinyl rCH 1.085   1.103 0.018 2 4
BS boron sulfide rBS 1.609   1.627 0.018 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.098 0.018 1 9
HBr hydrogen bromide rHBr 1.414 ±0.000 1.433 0.018 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.366 0.018 1 2
NH2CONH2 Urea rNH 0.998   1.016 0.019 4 8
NH Imidogen rNH 1.036   1.055 0.019 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.112 0.019 1 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.528 0.019 2 3
C2 Carbon diatomic rC=C 1.243   1.262 0.019 1 2
ClCN chlorocyanogen rCCl 1.629   1.648 0.019 1 2
H2Se Hydrogen selenide rHSe 1.460   1.479 0.019 1 2
MgS magnesium sulfide rMgS 2.143   2.162 0.020 1 2
P2H4 H2PPH2 rPH 1.414   1.434 0.020 1 4
CHClCCl2 Trichloroethylene rCCl 1.712   1.732 0.020 2 6
D2 Deuterium diatomic rDD 0.742   0.762 0.020 1 2
H2 Hydrogen diatomic rHH 0.741   0.762 0.020 1 2
HD Deuterium hydride rDH 0.741   0.762 0.020 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.422 0.020 1 4
C3H7N Cyclopropylamine rCH 1.080   1.101 0.021 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.099 0.022 1 2
BeCl beryllium monochloride rBeCl 1.797   1.819 0.022 1 2
C3O2 Carbon suboxide rC=O 1.146   1.168 0.022 2 4
C3H8O2 Methane, dimethoxy- rCO 1.382   1.404 0.022 1 4
CH Methylidyne rCH 1.120   1.142 0.022 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.297 0.022 1 2
MgOH magnesium hydroxide rOH 0.940   0.962 0.022 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.297 0.022 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.327 0.022 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.827 0.023 8 9
HS Mercapto radical rSH 1.341   1.364 0.023 1 2
BH Boron monohydride rBH 1.232   1.255 0.023 1 2
DS Mercapto-d rSD 1.341   1.364 0.023 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.534 0.023 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.966 0.024 1 2
PH phosphorus monohydride rPH 1.422   1.446 0.024 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.508 0.024 4 11
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.899 0.024 1 2
C4H10O Methyl propyl ether rCH 1.086   1.110 0.024 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.377 0.024 5 10
CH3CH2OH Ethanol rCH 1.086   1.110 0.024 2 8
CHClCCl2 Trichloroethylene rCCl 1.720   1.745 0.025 2 5
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.522 0.025 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.632 0.025 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.745 0.025 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.851 0.026 1 2
GeH germylidene rHGe 1.588   1.614 0.026 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.951 0.026 1 4
C2H Ethynyl radical rCH 1.047   1.074 0.027 1 3
SiH Silylidyne rSiH 1.520   1.548 0.028 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.802 0.028 1 2
C3H5 Allyl radical rCH 1.069   1.097 0.028 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.818 0.028 1 3
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.792 0.028 1 3
C4H4N2 Pyridazine rCH 1.064   1.092 0.028 1 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.962 0.028 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.116 0.028 2 5
SiH+ silicon monohydride cation rHSi 1.504   1.533 0.029 1 2
OH- hydroxide anion rOH 0.964   0.993 0.029 1 2
PS phosphorus sulfide rP=S 1.900   1.930 0.030 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.954 0.030 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.454 0.030 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.473 0.030 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.538 0.031 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.960 0.031 1 2
AlH aluminum monohydride rAlH 1.648   1.679 0.031 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.541 0.031 1 2
C3O2 Carbon suboxide rC=C 1.251   1.282 0.031 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.198 0.032 1 2
As4 Arsenic tetramer rAsAs 2.435   2.467 0.032 1 2
CCl2O Phosgene rCCl 1.737   1.770 0.034 2 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.205 0.035 1 2
AlN Aluminum nitride rN#Al 1.786   1.821 0.035 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.631 0.035 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.846 0.036 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.840 0.036 5 8
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.811 0.037 1 3
GeF Germanium monofluoride rF-Ge 1.745   1.782 0.037 1 2
PO Phosphorus monoxide rP=O 1.476   1.513 0.037 1 2
B2 Boron diatomic rBB 1.590   1.628 0.038 1 2
AlC Aluminum carbide rC=Al 1.955   1.994 0.039 1 2
HOBr Hypobromous acid rBrO 1.834   1.873 0.039 2 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.816 0.039 1 4
Li2 Lithium diatomic rLiLi 2.673   2.712 0.039 1 2
BeF Beryllium monofluoride rBeF 1.361   1.400 0.039 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.776 0.040 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.098 0.040 12 13
LiCl lithium chloride rLiCl 2.021 ±0.000 2.061 0.040 1 2
MgOH magnesium hydroxide rMgO 1.767   1.807 0.040 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.802 0.040 1 3
CCl carbon monochloride rCCl 1.649   1.690 0.041 1 2
CCl2 dichloromethylene rCCl 1.711   1.752 0.041 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.653 0.041 1 3
AlS Aluminum sulfide rAlS 2.029   2.070 0.041 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.840 0.042 1 4
PO2 Phosphorus dioxide rP=O 1.467   1.511 0.044 1 2
AlO Aluminum monoxide rAlO 1.618   1.662 0.044 1 2
S2 Sulfur diatomic rS=S 1.889   1.934 0.044 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.622 0.045 1 5
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.804 0.045 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.458 0.045 1 2
HOCl hypochlorous acid rClO 1.691   1.736 0.046 1 3
SSO Disulfur monoxide rS=O 1.456   1.502 0.046 1 2
SO Sulfur monoxide rS=O 1.481   1.529 0.048 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.714 0.049 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.100 0.049 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.797 0.050 1 3
SF Monosulfur monofluoride rSF 1.599   1.649 0.050 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.696 0.050 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.679 0.051 1 2
PCl phosphorus chloride rPCl 2.018   2.069 0.051 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.085 0.052 1 4
SiHCl3 Trichlorosilane rSiCl 2.020   2.073 0.053 1 3
BrO Bromine monoxide rOBr 1.718   1.771 0.053 1 2
SSO Disulfur monoxide rS=S 1.884   1.937 0.053 2 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.708 0.053 1 2
Br2 Bromine diatomic rBrBr 2.281   2.335 0.054 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.768 0.055 1 4
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.469 0.055 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.946 0.055 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.651 0.055 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.486 0.055 1 2
PF phosphorus monofluoride rFP 1.593   1.648 0.055 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.219 0.056 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.180 0.056 1 5
SCl sulfur monochloride rSCl 1.975   2.032 0.057 1 2
PO- phosphorus monoxide anion rOP 1.540   1.597 0.057 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.193 0.057 1 2
SiH3F monofluorosilane rSiF 1.595   1.652 0.058 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.612 0.058 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.120 0.059 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.593 0.059 1 2
SiF silicon monofluoride rSiF 1.604   1.666 0.061 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.050 0.062 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.784 0.063 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.085 0.065 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.655 0.065 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.566 0.066 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.466 0.066 2 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.198 0.067 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.613 0.068 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.599 0.069 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.657 0.071 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.479 0.075 1 4
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.615 0.076 1 5
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.767 0.078 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.729 0.088 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.702 0.099 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.712 0.114 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.321 0.281 1 3
C3H3NO Oxazole rCH 1.075   1.392 0.317 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.408 0.321 1 2
465 molecules.