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 PBEPBE/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CH3CH(NH2)COOH Alanine rCC 1.509   0.975 -0.534 2 3
Cu2 Copper dimer rCuCu 2.220   2.003 -0.216 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.944 -0.107 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.651 -0.094 1 2
CuH Copper monohydride rHCu 1.463   1.414 -0.048 1 2
As4 Arsenic tetramer rAsAs 2.435   2.388 -0.047 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.530 -0.046 11 15
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.492 -0.038 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.135 -0.036 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.436 -0.036 6 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.524 -0.036 3 5
C6H5OCH3 Anisole rCO 1.399   1.367 -0.032 1 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.216 -0.030 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.507 -0.029 1 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.749 -0.026 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.241 -0.023 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.904 -0.022 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.539 -0.022 1 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.356 -0.021 5 7
As2 Arsenic diatomic rAs#As 2.103   2.083 -0.020 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.426 -0.019 7 8
C4H5NO 3-Methylisoxazole rCC 1.514   1.496 -0.017 1 8
C5H9N Pentanenitrile rCC 1.478   1.461 -0.017 4 6
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.149 -0.017 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.488 -0.017 1 5
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.354 -0.016 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.499 -0.015 3 9
C7H16 heptane rCH 1.121 ±0.007 1.107 -0.014 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.098 -0.014 1 5
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.929 -0.013 1 2
C6H5OCH3 Anisole rCO 1.433   1.420 -0.013 7 8
C9H8 Indene rCC 1.415 ±0.170 1.402 -0.013 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.102 -0.013 2 6
CFCl3 Trichloromonofluoromethane rCF 1.345   1.333 -0.012 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.501 -0.012 9 10
CH2O2 Dioxirane rOO 1.516 ±0.003 1.504 -0.011 4 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.520 -0.011 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.106 -0.011 1 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.540 -0.011 9 12
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.339 -0.011 1 4
LiOH lithium hydroxide rOH 0.969   0.959 -0.010 1 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.388 -0.010 1 3
C2H2O2 Ethanedial rCH 1.132   1.122 -0.010 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.416 -0.010 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.970 -0.010 6 8
C4H5N (E)-2-Butenenitrile rCC 1.432   1.423 -0.009 8 10
F2 Fluorine diatomic rFF 1.412   1.403 -0.008 1 2
C4H4N2 Succinonitrile rCC 1.561   1.553 -0.008 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.424 -0.008 4 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.522 -0.008 1 3
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.104 -0.007 3 4
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.097 -0.007 1 7
CH3COCl Acetyl Chloride rCH 1.105   1.099 -0.006 2 5
C5H8 Cyclopentene rCC 1.518   1.512 -0.006 2 4
N(CH3)3 Trimethylamine rCH 1.109   1.103 -0.006 2 8
C4H4N2 1,3-Diazine rC:N 1.350   1.344 -0.006 3 5
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.165 -0.006 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.211 -0.006 2 5
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.497 -0.005 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.503 -0.005 2 6
C4H4N2 Succinonitrile rCC 1.465   1.460 -0.005 1 3
C5H8 Ethenylcyclopropane rCH 1.099   1.094 -0.005 1 6
C3H6O Propylene oxide rCC 1.513   1.508 -0.005 2 6
CH3COCl Acetyl Chloride rCC 1.506   1.501 -0.005 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.513 -0.005 3 7
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.688 -0.004 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.364 -0.004 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.411 -0.004 3 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.930 -0.004 1 2
CH2NN diazomethane rC=N 1.300   1.296 -0.004 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.508 -0.004 2 5
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.471 -0.004 3 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.311 -0.003 1 2
HO2 Hydroperoxy radical rOO 1.331   1.327 -0.003 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.922 -0.003 1 4
FO Oxygen monofluoride rFO 1.354   1.351 -0.003 1 2
C3H4O Cyclopropanone rCC 1.575   1.572 -0.003 3 4
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
C6H8 1,3-Cyclohexadiene rCC 1.466   1.464 -0.002 2 3
C5H5N Pyridine rC:C 1.400   1.398 -0.002 2 5
C4H10O Methyl propyl ether rCO 1.413   1.411 -0.002 1 9
HOBr Hypobromous acid rBrO 1.834   1.832 -0.002 2 3
BrO Bromine monoxide rOBr 1.718   1.716 -0.002 1 2
MgO magnesium oxide rMgO 1.749   1.747 -0.002 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.344 -0.001 2 3
CH3ONO Methyl nitrite rCO 1.437   1.436 -0.001 1 2
B2H6 Diborane rBH 1.200   1.199 -0.001 1 5
CHBr3 bromoform rCBr 1.924 ±0.005 1.923 -0.001 1 3
C2H Ethynyl radical rC#C 1.217   1.215 -0.001 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.523 -0.001 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.474 -0.001 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.595 -0.001 1 2
C7H16 heptane rCC 1.534   1.533 -0.001 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.219 -0.000 1 4
C8H8 cubane rCH 1.097   1.097 0.000 1 9
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.411 0.000 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.329 0.000 1 7
CH3ONO Methyl nitrite rCH 1.102   1.103 0.001 1 4
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.471 0.001 1 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.464 0.001 2 3
CH2CHCl Ethene, chloro- rCH 1.090   1.091 0.001 1 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.737 0.001 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.553 0.002 3 6
HClO4 perchloric acid rHO 0.980   0.982 0.002 3 6
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.475 0.002 1 3
HSe Selenium monohydride rHSe 1.475 ±0.010 1.477 0.002 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.089 0.002 11 12
C3H7SH 1-Propanethiol rCC 1.529   1.531 0.002 7 10
C4H6 Cyclobutene rCC 1.517   1.519 0.002 1 3
C4H10O Methyl propyl ether rCC 1.530   1.532 0.002 5 13
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.568 0.003 3 4
NF nitrogen fluoride rNF 1.317   1.320 0.003 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.103 0.003 5 11
CH2CHCH2CH3 1-Butene rCC 1.536   1.539 0.003 1 2
CH2 Methylene rCH 1.085   1.088 0.003 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.093 0.003 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.762 0.003 1 2
CH3CH2OH Ethanol rCH 1.098   1.101 0.003 1 6
CH3CH2CH2CH3 Butane rCC 1.531   1.534 0.003 1 2
CH3CH2CHO Propanal rCH 1.105   1.109 0.004 2 8
CH3CH2CHO Propanal rCC 1.523   1.527 0.004 1 2
AlN Aluminum nitride rN#Al 1.786   1.790 0.004 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.518 0.004 1 4
B2H6 Diborane rBH 1.320   1.324 0.004 1 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.320 0.004 1 3
C6H5OH phenol rCO 1.364   1.368 0.004 1 7
C6H8 1,3-Cyclohexadiene rCH 1.090   1.094 0.004 1 7
CH2NH Methanimine rCH 1.103   1.107 0.004 1 3
CH3CH2CHO Propanal rCC 1.509   1.513 0.004 2 3
CH3CH2CHO Propanal rCH 1.096   1.100 0.004 1 5
C4H10O Ethoxy ethane rCC 1.517   1.521 0.004 2 4
CH3COCl Acetyl Chloride rC=O 1.187   1.191 0.004 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.105 0.005 3 6
C4H6O Cyclobutanone rCC 1.556   1.561 0.005 3 5
C3H4N2 1H-Pyrazole rCH 1.082   1.087 0.005 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.088 0.005 5 6
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.366 0.005 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 4
C4H4N2 1,3-Diazine rCH 1.087   1.092 0.005 1 7
KBr Potassium Bromide rKBr 2.821 ±0.000 2.826 0.005 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.420 0.005 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.094 0.006 2 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.540 0.006 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.422 0.006 1 5
CH2CO Ketene rCH 1.083   1.088 0.006 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.086 0.006 3 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.024 0.006 2 6
C6H5OH phenol rC:C 1.398   1.404 0.006 1 2
C2H2O2 Ethanedial rCC 1.526   1.532 0.006 1 2
C6H12 Cyclohexane rCH 1.101   1.107 0.006 1 7
C4H10O Methyl propyl ether rCH 1.107   1.113 0.006 10 11
BF Boron monofluoride rBF 1.267 ±0.000 1.273 0.006 1 2
C4H10O Ethoxy ethane rCO 1.411   1.417 0.006 1 2
ClCN chlorocyanogen rCCl 1.629   1.635 0.006 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.092 0.006 3 7
CH3NO3 Methyl nitrate rCH 1.095   1.101 0.006 5 8
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.476 0.006 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.299 0.007 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.752 0.007 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.105 0.007 3 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.104 0.007 5 6
CH3OCHO methyl formate rCO 1.437   1.444 0.007 1 2
LiOH lithium hydroxide rLiO 1.582   1.588 0.007 1 2
CH3CH2SH ethanethiol rCH 1.095   1.102 0.007 1 4
Br2 Bromine diatomic rBrBr 2.281   2.288 0.007 1 2
CH3CCH propyne rCH 1.096   1.103 0.007 1 5
CH3ONO Methyl nitrite rCH 1.090   1.097 0.007 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.553 0.007 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.719 0.007 2 6
C4H10O Methyl propyl ether rCH 1.093   1.101 0.008 5 6
C2H2 Acetylene rC#C 1.203   1.210 0.008 1 2
CH3NC methyl isocyanide rCH 1.094   1.102 0.008 1 4
CH2O2 Dioxirane rCO 1.388 ±0.004 1.395 0.008 1 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.536 0.008 1 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.818 0.008 1 3
C2H2 Acetylene rCH 1.063   1.071 0.008 1 3
F2O Difluorine monoxide rFO 1.405   1.413 0.008 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.488 0.008 1 2
H2CS Thioformaldehyde rC=S 1.611   1.619 0.008 1 2
C10H8 naphthalene rC:C 1.410   1.418 0.008 2 3
CF Fluoromethylidyne rCF 1.276   1.284 0.008 1 2
D2 Deuterium diatomic rDD 0.742   0.750 0.008 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.098 0.008 2 5
CH3CHS Thioacetaldehyde rCH 1.098   1.106 0.008 2 6
LiF lithium fluoride rLiF 1.564 ±0.000 1.572 0.009 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.895 0.009 1 2
H2 Hydrogen diatomic rHH 0.741   0.750 0.009 1 2
HD Deuterium hydride rDH 0.741   0.750 0.009 1 2
SiC silicon monocarbide rC-Si 1.722   1.731 0.009 1 2
C4H8 cyclobutane rCH 1.093   1.102 0.009 1 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.071 0.009 4 5
C3H8 Propane rCH 1.096   1.105 0.009 1 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.233 0.009 1 2
C3H6 Cyclopropane rCH 1.083   1.092 0.009 1 4
C4H6 Cyclobutene rCH 1.094   1.103 0.009 3 7
C4H10O Methyl propyl ether rCC 1.516   1.525 0.009 10 13
C4H10O Ethoxy ethane rCH 1.092   1.101 0.009 4 10
CH3OCHO methyl formate rCH 1.101   1.110 0.009 3 8
CH3ONO Methyl nitrite rN=O 1.182   1.192 0.010 6 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.105 0.010 2 6
CN Cyano radical rC#N 1.172   1.181 0.010 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.927 0.010 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.152 0.010 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.102 0.010 1 3
CH3CH2SH ethanethiol rCH 1.092   1.102 0.010 1 5
CH3CCH propyne rCH 1.060   1.070 0.010 3 4
C5H5N Pyridine rC:C 1.390   1.400 0.010 3 5
HS+ sulfur monohydride cation rHS 1.374   1.384 0.010 1 2
C4H8 cyclobutane rCH 1.091   1.101 0.010 1 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.096 0.010 3 8
BeF Beryllium monofluoride rBeF 1.361   1.371 0.010 1 2
C4H6 Cyclobutene rCH 1.083   1.093 0.010 1 5
CCl2O Phosgene rC=O 1.177   1.187 0.010 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.503 0.010 2 3
NO Nitric oxide rN=O 1.154 ±0.000 1.164 0.010 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.927 0.010 1 2
C3H6 Cyclopropane rCC 1.501   1.511 0.010 1 2
C6H5OH phenol rCH 1.082   1.092 0.010 4 11
C4H10O Methyl propyl ether rCH 1.091   1.101 0.010 5 8
C4H10O Methyl propyl ether rCH 1.094   1.104 0.010 13 14
C6H8 1,4-Cyclohexadiene rCH 1.100   1.111 0.011 1 11
C6H12 Cyclohexane rCH 1.093   1.104 0.011 1 13
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.095 0.011 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.103 0.011 3 9
NS+ nitrogen sulfide cation rNS 1.440   1.451 0.011 1 2
O2+ diatomic oxygen cation rOO 1.116   1.127 0.011 1 2
CH3CH2SH ethanethiol rCH 1.090   1.101 0.011 2 7
NO+ nitric oxide cation rN=O 1.066   1.077 0.011 1 2
C2H5N Aziridine rCH 1.084   1.095 0.011 3 6
C5H10 2-Pentene, (Z)- rCH 1.092   1.103 0.011 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.101 0.011 1 4
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.348 0.011 1 2
C4H10O Methyl propyl ether rCO 1.408   1.419 0.011 9 10
C2H5F fluoroethane rCH 1.090 ±0.007 1.101 0.011 2 7
C2H5F fluoroethane rCH 1.091 ±0.007 1.102 0.011 2 6
CH2NN diazomethane rHC 1.075   1.086 0.011 1 4
BH3 boron trihydride rBH 1.190   1.201 0.011 1 2
C4H10O Ethoxy ethane rCH 1.090   1.101 0.011 4 12
C2H5N Aziridine rCH 1.083   1.094 0.011 3 5
CH3OCHO methyl formate rCH 1.086   1.097 0.011 1 5
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.191 0.011 1 3
CH3CH2CHO Propanal rCH 1.115   1.126 0.011 3 10
N2O3 Dinitrogen trioxide rN=O 1.202   1.213 0.011 2 4
BF3 Borane, trifluoro- rBF 1.307   1.318 0.011 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.102 0.012 9 11
C5H10 2-Pentene, (Z)- rCC 1.490   1.502 0.012 8 14
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.338 0.012 1 2
CH4 Methane rCH 1.087 ±0.001 1.099 0.012 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.100 0.012 5 6
CHONH2 formamide rNH 1.001   1.013 0.012 3 6
C6H5OH phenol rCH 1.084   1.096 0.012 2 9
MgS magnesium sulfide rMgS 2.143   2.154 0.012 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.786 0.012 1 3
GeH germylidene rHGe 1.588   1.600 0.012 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.102 0.012 8 10
CH2CHCl Ethene, chloro- rCH 1.079   1.091 0.012 2 5
C2H5F fluoroethane rCH 1.095 ±0.007 1.107 0.012 1 4
C4H10O Methyl propyl ether rCH 1.099   1.111 0.012 1 2
BO boron monoxide rB=O 1.205   1.217 0.012 1 2
C3H4 cyclopropene rCH 1.072   1.084 0.012 2 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.103 0.012 1 2
H2O Water rOH 0.958 ±0.000 0.970 0.012 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.105 0.013 5 7
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.176 0.013 1 2
CH3CHO Acetaldehyde rCH 1.114   1.127 0.013 1 4
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.529 0.013 10 13
CH2NN diazomethane rN=N 1.139   1.152 0.013 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.102 0.013 9 10
CH3CHO Acetaldehyde rCH 1.086   1.099 0.013 2 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.112 0.013 2 6
C4H10O Propane, 2-methoxy- rCO 1.422   1.435 0.013 5 14
BeO beryllium oxide rBe=O 1.331   1.344 0.013 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.190 0.013 1 2
C3H4 cyclopropene rCH 1.088   1.101 0.013 1 6
CH2CO Ketene rC=O 1.162   1.175 0.013 2 3
CHClCCl2 Trichloroethylene rCCl 1.720   1.733 0.013 2 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.350 0.013 3 5
ClCN chlorocyanogen rC#N 1.161   1.174 0.013 2 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.093 0.013 2 6
CH3CH2Cl Ethyl chloride rCH 1.090   1.104 0.013 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.128 0.013 1 2
N2 Nitrogen diatomic rN#N 1.098   1.111 0.013 1 2
O2 Oxygen diatomic rO=O 1.208   1.221 0.013 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.099 0.013 2 7
H2Se Hydrogen selenide rHSe 1.460   1.473 0.013 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.095 0.013 1 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.149 0.013 1 2
CH3CH2OH Ethanol rCH 1.088   1.101 0.013 1 5
C4H6 Methylenecyclopropane rCC 1.457   1.470 0.013 2 5
C4H10O Propane, 2-methoxy- rCH 1.095   1.109 0.014 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.091 0.014 2 5
BN boron nitride rB=N 1.325   1.339 0.014 1 2
PN Phosphorus mononitride rP#N 1.491   1.505 0.014 1 2
C4H10O Ethoxy ethane rCH 1.100   1.114 0.014 2 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.804 0.014 1 3
CHONH2 formamide rNH 1.001   1.015 0.014 3 5
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.818 0.014 8 9
CH3Br methyl bromide rCH 1.082 ±0.001 1.097 0.014 1 3
HO2 Hydroperoxy radical rOH 0.971   0.985 0.014 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.519 0.014 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.143 0.015 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.102 0.015 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.097 0.015 2 8
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.207 0.015 2 4
CH3CHS Thioacetaldehyde rCH 1.089   1.104 0.015 1 4
HNCO Isocyanic acid rC=O 1.164   1.179 0.015 3 4
PF5 Phosphorus pentafluoride rFP 1.577   1.592 0.015 1 5
OH Hydroxyl radical rOH 0.970   0.985 0.015 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.343 0.015 2 6
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.622 0.015 1 2
C3H3NO Oxazole rCO 1.357   1.373 0.015 1 5
AlC Aluminum carbide rC=Al 1.955   1.971 0.016 1 2
HOBr Hypobromous acid rOH 0.961   0.977 0.016 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.790 0.016 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.290 0.016 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.290 0.016 1 2
BeH beryllium monohydride rBeH 1.343   1.358 0.016 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.101 0.016 2 4
SiH4 Silane rSiH 1.480 ±0.000 1.496 0.016 1 2
C5H8 Spiropentane rCC 1.470   1.486 0.016 1 2
AlO Aluminum monoxide rAlO 1.618   1.634 0.017 1 2
P2H4 H2PPH2 rPH 1.417   1.434 0.017 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.693 0.017 1 2
CH3OCHO methyl formate rCO 1.334   1.351 0.017 2 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.460 0.017 1 2
C4H6O Cyclobutanone rCC 1.527   1.544 0.017 2 3
CH3NHCH3 Dimethylamine rCH 1.098   1.115 0.017 3 5
C6H5OH phenol rCH 1.076   1.093 0.017 3 10
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.485 0.018 1 2
P2 Phosphorus diatomic rP#P 1.893   1.911 0.018 1 2
SiH3Cl chlorosilane rSiH 1.475   1.493 0.018 1 3
BeS beryllium sulfide rBe=S 1.742   1.759 0.018 1 2
SiH3F monofluorosilane rSiF 1.595   1.612 0.018 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.685 0.018 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.102 0.018 3 9
C4H4N2 1,3-Diazine rCH 1.079   1.097 0.018 3 9
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.893 0.018 1 2
BS boron sulfide rBS 1.609   1.627 0.018 1 2
NH Imidogen rNH 1.036   1.054 0.018 1 2
C2H3 vinyl rCH 1.085   1.103 0.018 2 4
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.184 0.018 2 3
LiO lithium oxide rLiO 1.688   1.707 0.018 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.127 0.019 1 5
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.673 0.019 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.098 0.019 1 9
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.105 0.019 3 5
HS Mercapto radical rSH 1.341   1.360 0.019 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.483 0.019 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.516 0.019 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.112 0.019 1 3
P2H4 H2PPH2 rPH 1.414   1.433 0.019 1 4
NH2CONH2 Urea rNH 0.998   1.017 0.019 4 8
SiH3F monofluorosilane rSiH 1.476   1.496 0.020 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.040 0.020 1 2
BeCl beryllium monochloride rBeCl 1.797   1.817 0.020 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.530 0.020 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.531 0.020 1 2
SiF silicon monofluoride rSiF 1.604   1.625 0.020 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.369 0.021 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.846 0.021 1 2
CS carbon monosulfide rC#S 1.535   1.556 0.021 1 2
OH- hydroxide anion rOH 0.964   0.985 0.021 1 2
AlS Aluminum sulfide rAlS 2.029   2.051 0.022 1 2
C3H7N Cyclopropylamine rCH 1.080   1.102 0.022 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.506 0.022 4 11
SF Monosulfur monofluoride rSF 1.599   1.621 0.022 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.100 0.022 1 2
PS phosphorus sulfide rP=S 1.900   1.922 0.022 1 2
SCl sulfur monochloride rSCl 1.975   1.998 0.023 1 2
NaLi lithium sodium rLiNa 2.889   2.912 0.023 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.447 0.023 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.074 0.023 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.578 0.024 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.377 0.024 5 10
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.787 0.024 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.438 0.024 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.676 0.024 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.012 0.024 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.690 0.025 1 2
PO Phosphorus monoxide rP=O 1.476   1.501 0.025 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.637 0.025 1 3
MgOH magnesium hydroxide rOH 0.940   0.965 0.025 1 3
C4H10O Methyl propyl ether rCH 1.086   1.111 0.025 1 4
C2H Ethynyl radical rCH 1.047   1.072 0.025 1 3
CCl2O Phosgene rCCl 1.737   1.762 0.026 2 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.654 0.026 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.830 0.026 5 8
CH3CH2OH Ethanol rCH 1.086   1.112 0.026 2 8
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.616 0.026 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.956 0.026 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.408 0.026 1 4
PCl5 Phosphorus pentachloride rPCl 2.124   2.150 0.026 1 5
HOCl hypochlorous acid rClO 1.691   1.717 0.027 1 3
KH Potassium hydride rHK 2.243 ±0.001 2.270 0.027 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.749 0.028 1 2
SSO Disulfur monoxide rS=O 1.456   1.484 0.028 1 2
CCl carbon monochloride rCCl 1.649   1.677 0.028 1 2
SiH Silylidyne rSiH 1.520   1.548 0.028 1 2
C3H5 Allyl radical rCH 1.069   1.097 0.028 1 2
HNO3 Nitric acid rNO 1.406   1.435 0.029 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.675 0.029 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.806 0.029 1 4
C4H4N2 Pyridazine rCH 1.064   1.093 0.029 1 5
C3O2 Carbon suboxide rC=O 1.146   1.175 0.029 2 4
C3O2 Carbon suboxide rC=C 1.251   1.280 0.029 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.626 0.030 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.461 0.030 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.063 0.030 1 4
N(CH3)3 Trimethylamine rCH 1.088   1.118 0.030 2 5
S2 Sulfur diatomic rS=S 1.889   1.920 0.030 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.997 0.030 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.336 0.031 2 4
BH Boron monohydride rBH 1.232   1.263 0.031 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.961 0.031 2 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.923 0.031 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.538 0.031 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.751 0.031 1 2
PO- phosphorus monoxide anion rOP 1.540   1.572 0.032 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.052 0.032 1 3
SO Sulfur monoxide rS=O 1.481   1.513 0.032 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.536 0.032 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.566 0.032 1 2
AlH aluminum monohydride rAlH 1.648   1.681 0.033 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.163 0.033 1 2
B2 Boron diatomic rBB 1.590   1.623 0.033 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.446 0.034 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.535 0.034 1 2
CH3ONO Methyl nitrite rNO 1.398   1.434 0.036 2 6
LiH Lithium Hydride rLiH 1.595 ±0.000 1.631 0.036 1 2
CCl2 dichloromethylene rCCl 1.711   1.748 0.037 1 2
SSO Disulfur monoxide rS=S 1.884   1.922 0.037 2 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.438 0.038 2 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.624 0.038 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.837 0.039 1 4
PCl5 Phosphorus pentachloride rPCl 2.020   2.059 0.039 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.752 0.039 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.728 0.039 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.802 0.040 1 3
C5H10 2-Pentene, (Z)- rCH 1.058   1.099 0.041 12 13
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.448 0.044 1 4
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.590 0.045 1 4
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.586 0.047 1 5
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.024 0.048 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.452 0.050 1 4
MgOH magnesium hydroxide rMgO 1.767   1.821 0.054 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.804 0.057 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.701 0.060 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.675 0.072 1 3
Li2 Lithium diatomic rLiLi 2.673   2.746 0.073 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.673 0.075 1 2
CaCl calcium monochloride rClCa 2.437   2.514 0.077 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.098 0.096 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.289 0.249 1 3
C3H3NO Oxazole rCH 1.075   1.393 0.318 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.411 0.324 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.909 0.365 3 4
457 molecules.