National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 B3LYP/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C5H10 2-Pentene, (E)- rCC 1.576   1.526 -0.050 11 15
C6H6 Fulvene rCH 1.130 ±0.030 1.082 -0.048 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.199 -0.047 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.515 -0.045 3 5
LiCl- lithium chloride anion rLiCl 2.180   2.141 -0.039 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.434 -0.038 6 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.499 -0.037 1 5
C6H5OCH3 Anisole rCO 1.399   1.363 -0.036 1 7
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.346 -0.031 5 7
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.085 -0.027 1 5
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
C5H10 2-Pentene, (Z)- rCC 1.561   1.535 -0.026 1 5
C7H16 heptane rCH 1.121 ±0.007 1.095 -0.026 1 8
ScH Scandium monohydride rHSc 1.775 ±0.000 1.751 -0.024 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.490 -0.024 3 9
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.092 -0.023 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.094 -0.023 1 5
C9H8 Indene rCC 1.415 ±0.170 1.393 -0.022 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 1.981 -0.021 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.492 -0.021 1 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.484 -0.021 1 5
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.090 -0.021 3 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.511 -0.020 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.245 -0.020 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.493 -0.020 9 10
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.349 -0.019 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.961 -0.019 6 8
C5H9N Pentanenitrile rCC 1.478   1.459 -0.019 4 6
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.085 -0.019 1 7
N2O3 Dinitrogen trioxide rN=O 1.217   1.198 -0.019 2 5
N(CH3)3 Trimethylamine rCH 1.109   1.091 -0.018 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.087 -0.018 2 5
CH2O2 Dioxirane rOO 1.516 ±0.003 1.498 -0.018 4 5
C2H Ethynyl radical rC#C 1.217   1.199 -0.017 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.333 -0.017 3 5
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.429 -0.016 7 8
C6H5OCH3 Anisole rCO 1.433   1.417 -0.016 7 8
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.535 -0.016 9 12
C4H4N2 Succinonitrile rCC 1.561   1.546 -0.015 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
F2 Fluorine diatomic rFF 1.412   1.397 -0.014 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.076 -0.014 1 3
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.331 -0.014 2 3
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.461 -0.014 3 4
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.316 -0.013 1 7
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.505 -0.013 3 7
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.484 -0.013 1 2
CH3ONO Methyl nitrite rCH 1.102   1.090 -0.012 1 4
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.302 -0.012 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.256 -0.012 1 2
C5H5N Pyridine rC:C 1.400   1.388 -0.012 2 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.518 -0.012 1 3
BH+ boron monohydride cation rHB 1.215   1.203 -0.011 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.421 -0.011 4 6
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.208 -0.011 1 4
C3H6O Propylene oxide rCC 1.513   1.502 -0.011 2 6
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
C6H6 Fulvene rC=C 1.349 ±0.002 1.338 -0.011 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.079 -0.011 1 4
O2+ diatomic oxygen cation rOO 1.116   1.106 -0.010 1 2
C5H8 Cyclopentene rCC 1.518   1.508 -0.010 2 4
N2O3 Dinitrogen trioxide rN=O 1.142   1.133 -0.009 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.341 -0.009 1 4
CH3COCl Acetyl Chloride rCC 1.506   1.497 -0.009 1 2
CN Cyano radical rC#N 1.172   1.163 -0.009 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.361 -0.009 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.091 -0.009 5 11
CH2NH Methanimine rCH 1.103   1.094 -0.009 1 3
C4H5N (E)-2-Butenenitrile rCC 1.432   1.423 -0.009 8 10
CFCl3 Trichloromonofluoromethane rCF 1.345   1.337 -0.008 1 2
NO+ nitric oxide cation rN=O 1.066   1.057 -0.008 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.500 -0.008 2 6
CH3CH2CHO Propanal rCH 1.105   1.097 -0.008 2 8
C3H4N2 1H-Imidazole rCN 1.382   1.374 -0.008 1 5
C4H10O Methyl propyl ether rCH 1.107   1.099 -0.008 10 11
B2H6 Diborane rBH 1.320   1.312 -0.008 1 3
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
NO Nitric oxide rN=O 1.154 ±0.000 1.146 -0.008 1 2
CH2NN diazomethane rC=N 1.300   1.292 -0.008 1 2
BeO beryllium oxide rBe=O 1.331   1.323 -0.008 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.504 -0.008 2 5
CH2 Methylene rCH 1.085   1.077 -0.008 1 2
N3 azide radical rNN 1.181   1.174 -0.007 1 2
ClCN chlorocyanogen rC#N 1.161   1.153 -0.007 2 3
CH3COCl Acetyl Chloride rC=O 1.187   1.180 -0.007 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.348 -0.007 3 5
HClO4 perchloric acid rHO 0.980   0.973 -0.007 3 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.473 -0.007 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.088 -0.007 5 8
NS+ nitrogen sulfide cation rNS 1.440   1.433 -0.007 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.083 -0.007 1 7
CH2NN diazomethane rN=N 1.139   1.132 -0.007 2 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.093 -0.007 3 6
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.419 -0.007 1 2
C4H4N2 Succinonitrile rCC 1.465   1.458 -0.007 1 3
C2H2 Acetylene rC#C 1.203   1.196 -0.007 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.171 -0.006 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 4
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
N2 Nitrogen diatomic rN#N 1.098   1.091 -0.006 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.081 -0.006 1 7
C3H4N2 1H-Pyrazole rCH 1.082   1.076 -0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.091 -0.006 5 6
OCSe Carbonyl selenide rC=O 1.159   1.153 -0.006 1 2
C6H12 Cyclohexane rCH 1.101   1.095 -0.006 1 7
CH3NHCH3 Dimethylamine rCH 1.098   1.092 -0.006 3 7
C3H4N2 1H-Pyrazole rCH 1.083   1.077 -0.006 5 6
BN boron nitride rB=N 1.325   1.319 -0.006 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.083 -0.005 2 3
C5H12O Butane, 1-methoxy- rCO 1.415   1.410 -0.005 3 4
C6H5OH phenol rC:C 1.398   1.393 -0.005 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.110 -0.005 1 2
C7H16 heptane rCC 1.534   1.529 -0.005 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.219 -0.005 1 2
CH3NC methyl isocyanide rCH 1.094   1.089 -0.005 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.075 -0.005 3 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.081 -0.005 3 7
LiH Lithium Hydride rLiH 1.595 ±0.000 1.590 -0.005 1 2
CH3ONO Methyl nitrite rCH 1.090   1.085 -0.005 1 3
CH3CCH propyne rCH 1.096   1.091 -0.005 1 5
CH3ONO Methyl nitrite rN=O 1.182   1.177 -0.005 6 7
CH2CO Ketene rCH 1.083   1.078 -0.005 1 4
NaLi lithium sodium rLiNa 2.889   2.885 -0.004 1 2
CH3CH2CHO Propanal rCH 1.115   1.111 -0.004 3 10
C5H8 Cyclobutane, methylene- rCC 1.524   1.520 -0.004 1 3
CP Carbon monophosphide rC#P 1.562   1.558 -0.004 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.086 -0.004 1 4
C6H6 Fulvene rCC 1.476 ±0.008 1.472 -0.004 5 6
C4H10O Methyl propyl ether rCO 1.413   1.409 -0.004 1 9
C4H10O Methyl propyl ether rCH 1.093   1.089 -0.004 5 6
FO Oxygen monofluoride rFO 1.354   1.350 -0.004 1 2
CH3OCHO methyl formate rCH 1.101   1.097 -0.004 3 8
CH3CH2CHO Propanal rCC 1.509   1.505 -0.004 2 3
C3H7SH 1-Propanethiol rCC 1.529   1.525 -0.004 7 10
C3H4N2 1H-Imidazole rCH 1.079   1.075 -0.004 3 4
C2H2O2 Ethanedial rCC 1.526   1.522 -0.004 1 2
C3H4O Cyclopropanone rCC 1.575   1.571 -0.004 3 4
CH3CHO Acetaldehyde rCH 1.114   1.110 -0.004 1 4
C6H8 1,3-Cyclohexadiene rCC 1.466   1.462 -0.004 2 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.092 -0.003 2 6
CCl2O Phosgene rC=O 1.177   1.173 -0.003 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.092 -0.003 1 4
C4H8 cyclobutane rCH 1.093   1.090 -0.003 1 5
CH3CHS Thioacetaldehyde rCH 1.098   1.095 -0.003 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.087 -0.003 2 5
N2O3 Dinitrogen trioxide rN=O 1.202   1.199 -0.003 2 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.593 -0.003 1 2
PN Phosphorus mononitride rP#N 1.491   1.488 -0.003 1 2
C3H8 Propane rCH 1.096   1.093 -0.003 1 4
LiO lithium oxide rLiO 1.688   1.686 -0.003 1 2
C4H6 Cyclobutene rCH 1.094   1.091 -0.003 3 7
P2+ phosphorus dimer cation rPP 1.986   1.983 -0.002 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.264 -0.002 1 2
C4H10O Methyl propyl ether rCC 1.530   1.528 -0.002 5 13
C6H8 1,4-Cyclohexadiene rCH 1.100   1.098 -0.002 1 11
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.126 -0.002 1 2
C4H10O Ethoxy ethane rCC 1.517   1.515 -0.002 2 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.563 -0.002 3 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.084 -0.002 3 8
CH2O2 Dioxirane rCH 1.090 ±0.002 1.088 -0.002 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.335 -0.002 1 2
BH3 boron trihydride rBH 1.190   1.188 -0.002 1 2
SiN Silicon nitride rSiN 1.575   1.573 -0.002 1 2
O2 Oxygen diatomic rO=O 1.208   1.206 -0.002 1 2
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.090 -0.002 1 3
CH2CO Ketene rC=O 1.162   1.160 -0.002 2 3
C3H4N2 1H-Imidazole rCN 1.364   1.363 -0.002 8 9
CH3CH2CH2CH3 Butane rCC 1.531   1.529 -0.002 1 2
C4H6 Cyclobutene rCC 1.517   1.515 -0.002 1 3
C4H10O Methyl propyl ether rCH 1.099   1.097 -0.002 1 2
F2O Difluorine monoxide rFO 1.405   1.403 -0.002 1 2
BO boron monoxide rB=O 1.205   1.203 -0.001 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.410 -0.001 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.077 -0.001 7 8
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.469 -0.001 1 5
C4H10O Methyl propyl ether rCH 1.094   1.093 -0.001 13 14
NaH sodium hydride rNaH 1.887 ±0.000 1.885 -0.001 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.397 -0.001 1 3
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.098 -0.001 2 6
CH3NO3 Methyl nitrate rCH 1.088   1.087 -0.001 5 6
C3H4N2 1H-Imidazole rCN 1.377   1.376 -0.001 3 9
C4H10O Ethoxy ethane rCH 1.092   1.091 -0.001 4 10
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
HO2 Hydroperoxy radical rOO 1.331   1.330 -0.001 1 2
C6H5OH phenol rCH 1.082   1.081 -0.001 4 11
C4H10O Ethoxy ethane rCH 1.100   1.099 -0.001 2 6
SH+ sulfur monohydride cation rHS 1.374   1.373 -0.001 1 2
C6H12 Cyclohexane rCH 1.093   1.092 -0.001 1 13
C3H4N2 1H-Imidazole rCH 1.078   1.077 -0.001 5 6
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.472 -0.001 1 3
CH3OCHO methyl formate rCH 1.086   1.085 -0.001 1 5
C3H7SH 1-Propanethiol rCH 1.090   1.089 -0.001 8 10
C2H5N Aziridine rCH 1.084   1.083 -0.001 3 6
C2H5N Aziridine rCH 1.083   1.082 -0.001 3 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.083 -0.001 2 6
CH3CH2CHO Propanal rCC 1.523   1.522 -0.001 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.387 -0.001 1 4
CH3CH(NH2)COOH Alanine rCC 1.544   1.543 -0.001 3 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.089 -0.001 9 11
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.336 -0.001 3 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.092 -0.000 3 9
C6H6 Fulvene rCH 1.080 ±0.005 1.080 -0.000 5 11
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.166 -0.000 2 3
CF Fluoromethylidyne rCF 1.276   1.276 -0.000 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.092 -0.000 1 2
C4H10O Methyl propyl ether rCH 1.091   1.091 -0.000 5 8
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.326 -0.000 1 2
CH3ONO Methyl nitrite rCO 1.437   1.437 -0.000 1 2
BeH beryllium monohydride rBeH 1.343   1.342 -0.000 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.014 -0.000 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.090 -0.000 2 7
H2CS Thioformaldehyde rC=S 1.611   1.611 -0.000 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.082 -0.000 1 4
C4H10O Propane, 2-methoxy- rCH 1.095   1.095 -0.000 1 2
BH Boron monohydride rBH 1.232   1.232 0.000 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.062 0.000 4 5
C4H10O Ethoxy ethane rCH 1.090   1.090 0.000 4 12
C6H5OH phenol rCH 1.084   1.084 0.000 2 9
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.514 0.000 1 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.086 0.000 2 7
C5H5N Pyridine rC:C 1.390   1.390 0.000 3 5
C6H6 Fulvene rCH 1.078 ±0.005 1.078 0.000 3 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.089 0.000 9 10
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.317 0.001 1 3
CH2NN diazomethane rHC 1.075   1.076 0.001 1 4
C3H7SH 1-Propanethiol rCH 1.092   1.093 0.001 5 7
PH+ phosphorus monohydride cation rHP 1.435   1.436 0.001 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.092 0.001 2 6
C6H6 Fulvene rCC 1.470 ±0.004 1.471 0.001 1 3
HSe Selenium monohydride rHSe 1.475 ±0.010 1.476 0.001 1 2
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
NF nitrogen fluoride rNF 1.317   1.318 0.001 1 2
HNCO Isocyanic acid rC=O 1.164   1.165 0.001 3 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.536 0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.001 1 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.471 0.001 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.080 0.001 2 5
D2 Deuterium diatomic rDD 0.742   0.743 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
C4H6O Cyclobutanone rCC 1.556   1.557 0.001 3 5
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
HD Deuterium hydride rDH 0.741   0.743 0.001 1 2
C10H8 naphthalene rC:C 1.410   1.412 0.002 2 3
P2 Phosphorus diatomic rP#P 1.893   1.895 0.002 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.082 0.002 2 6
CH3CHS Thioacetaldehyde rCH 1.089   1.091 0.002 1 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.465 0.002 2 3
CS carbon monosulfide rC#S 1.535   1.537 0.002 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.194 0.002 2 4
C4H4N2 1,3-Diazine rCH 1.082   1.084 0.002 2 8
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.294 0.002 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.110 0.002 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.531 0.003 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.482 0.003 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.093 0.003 1 3
SiHCl3 Trichlorosilane rSiH 1.464   1.467 0.003 1 2
As2 Arsenic diatomic rAs#As 2.103   2.105 0.003 1 2
CH3CH2OH Ethanol rCH 1.088   1.091 0.003 1 5
LiCl lithium chloride rLiCl 2.021 ±0.000 2.024 0.003 1 2
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
C6H5OH phenol rCO 1.364   1.367 0.003 1 7
C4H10O Methyl propyl ether rCC 1.516   1.519 0.003 10 13
CH3OCHO methyl formate rCO 1.437   1.440 0.003 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.549 0.003 1 2
P2H4 H2PPH2 rPH 1.417   1.420 0.003 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
SiH3Cl chlorosilane rSiH 1.475   1.478 0.003 1 3
SiH3F monofluorosilane rSiH 1.476   1.479 0.003 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.501 0.003 1 2
H2O Water rOH 0.958 ±0.000 0.961 0.004 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.089 0.004 2 4
BS boron sulfide rBS 1.609   1.613 0.004 1 2
CH Methylidyne rCH 1.120   1.124 0.004 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.091 0.004 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.680 0.004 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.332 0.004 2 6
CH3NHCH3 Dimethylamine rCH 1.098   1.102 0.004 3 5
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.611 0.004 1 2
CH3OCHO methyl formate rCO 1.334   1.338 0.004 2 3
C2 Carbon diatomic rC=C 1.243   1.247 0.005 1 2
C4H10O Ethoxy ethane rCO 1.411   1.416 0.005 1 2
NH Imidogen rNH 1.036   1.041 0.005 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.922 0.005 1 2
DO Hydroxyl-d rDO 0.970   0.975 0.005 1 2
OH Hydroxyl radical rOH 0.970   0.975 0.005 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.098 0.005 1 3
HO2 Hydroperoxy radical rOH 0.971   0.976 0.005 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.510 0.005 1 2
CH3ONO Methyl nitrite rNO 1.398   1.403 0.005 2 6
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.091 0.005 3 5
HOBr Hypobromous acid rOH 0.961   0.966 0.005 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.085 0.006 3 9
BCl boron monochloride rBCl 1.719 ±0.000 1.725 0.006 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.923 0.006 1 2
P2H4 H2PPH2 rPH 1.414   1.420 0.006 1 4
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.522 0.006 10 13
BeF Beryllium monofluoride rBeF 1.361   1.367 0.006 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.449 0.006 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.463 0.006 2 5
C6H5OH phenol rCH 1.076   1.082 0.006 3 10
CH3NHCH3 Dimethylamine rCH 1.084   1.090 0.006 3 9
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.698 0.006 1 2
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
LiF lithium fluoride rLiF 1.564 ±0.000 1.570 0.007 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.431 0.007 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.659 0.007 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.500 0.007 2 3
HNO3 Nitric acid rNO 1.406   1.413 0.007 1 2
C4H6O Cyclobutanone rCC 1.527   1.534 0.007 2 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.087 0.007 1 9
OH- hydroxide anion rOH 0.964   0.971 0.007 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.832 0.007 1 2
BF3 Borane, trifluoro- rBF 1.307   1.315 0.008 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.085 0.008 1 2
C3H7N Cyclopropylamine rCH 1.080   1.088 0.008 1 2
ClCN chlorocyanogen rCCl 1.629   1.637 0.008 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.559 0.008 3 6
C4H10O Methyl propyl ether rCO 1.408   1.417 0.009 9 10
NH+ imidogen cation rHN 1.070 ±0.001 1.079 0.009 1 2
C5H8 Spiropentane rCC 1.470   1.479 0.009 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.718 0.009 1 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.283 0.009 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.283 0.009 1 2
MgS magnesium sulfide rMgS 2.143   2.151 0.009 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.499 0.009 8 14
SiO Silicon monoxide rSiO 1.510 ±0.000 1.519 0.009 1 2
NH2CONH2 Urea rNH 0.998   1.007 0.009 4 8
SH Mercapto radical rSH 1.341   1.350 0.009 1 2
PH phosphorus monohydride rPH 1.422   1.431 0.009 1 2
BeCl beryllium chloride rBeCl 1.797   1.806 0.009 1 2
DS Mercapto-d rSD 1.341   1.350 0.009 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.424 0.010 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.432 0.010 5 14
CHClCCl2 Trichloroethylene rCCl 1.712   1.722 0.010 2 6
CH3CH2OH Ethanol rCH 1.086   1.096 0.010 2 8
HOBr Hypobromous acid rBrO 1.834   1.845 0.011 2 3
H2Se Hydrogen selenide rHSe 1.460   1.471 0.011 1 2
PO Phosphorus monoxide rP=O 1.476   1.487 0.011 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.269 0.011 1 2
PS phosphorus sulfide rP=S 1.900   1.911 0.011 1 2
C3H3NO Oxazole rCO 1.357   1.369 0.011 1 5
HBr+ hydrogen bromide cation rHBr 1.448   1.460 0.011 1 2
C4H10O Methyl propyl ether rCH 1.086   1.098 0.012 1 4
HCl+ hydrogen chloride cation rHCl 1.315   1.327 0.012 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.938 0.012 1 2
AlN Aluminum nitride rN#Al 1.786   1.799 0.012 1 2
SiH Silylidyne rSiH 1.520   1.533 0.013 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.361 0.013 1 2
C3O2 Carbon suboxide rC=O 1.146   1.160 0.014 2 4
BrO Bromine monoxide rOBr 1.718   1.732 0.014 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.525 0.014 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.789 0.015 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.320 0.015 2 4
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.774 0.015 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.482 0.015 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.957 0.015 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.519 0.015 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.945 0.016 1 2
GeH germylidene rHGe 1.588   1.604 0.016 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.891 0.016 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.736 0.016 2 5
C2H Ethynyl radical rCH 1.047   1.063 0.016 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.820 0.016 8 9
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.431 0.017 1 2
SSO Disulfur monoxide rS=O 1.456   1.473 0.017 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.105 0.017 2 5
C3H5 Allyl radical rCH 1.069   1.086 0.017 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.594 0.017 1 5
CH3CH(NH2)COOH Alanine rCC 1.509   1.526 0.017 2 3
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.054 0.017 1 2
C4H4N2 Pyridazine rCH 1.064   1.081 0.017 1 5
CCl carbon monochloride rCCl 1.649   1.667 0.017 1 2
AlO Aluminum monoxide rAlO 1.618   1.635 0.017 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.828 0.018 1 3
AlH aluminum monohydride rAlH 1.648   1.666 0.018 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.420 0.018 1 4
SF Monosulfur monofluoride rSF 1.599   1.618 0.018 1 2
SO Sulfur monoxide rS=O 1.481   1.500 0.019 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.755 0.019 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.783 0.019 1 3
C5H10 2-Pentene, (E)- rCC 1.484   1.503 0.019 4 11
HOCl hypochlorous acid rClO 1.691   1.710 0.019 1 3
PF phosphorus monofluoride rFP 1.593   1.612 0.019 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.648 0.020 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.381 0.020 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.402 0.020 1 4
As4 Arsenic tetramer rAsAs 2.435   2.455 0.020 1 2
PO- phosphorus monoxide anion rOP 1.540   1.560 0.020 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.945 0.020 1 4
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
SiH3F monofluorosilane rSiF 1.595   1.615 0.021 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.434 0.021 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.575 0.021 1 2
AlC Aluminum carbide rC=Al 1.955   1.976 0.021 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.767 0.022 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.946 0.022 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.188 0.022 1 2
CCl2 dichloromethylene rCCl 1.711   1.734 0.022 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.812 0.022 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.797 0.022 1 2
B2 Boron diatomic rBB 1.590   1.612 0.022 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.530 0.023 1 2
AlS Aluminum sulfide rAlS 2.029   2.053 0.024 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.745 0.024 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.558 0.024 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.634 0.024 1 2
CCl2O Phosgene rCCl 1.737   1.760 0.024 2 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.801 0.024 1 4
SiF silicon monofluoride rSiF 1.604   1.628 0.024 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.626 0.024 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.524 0.024 1 2
S2 Sulfur diatomic rS=S 1.889   1.913 0.024 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.959 0.025 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.527 0.025 1 2
Li2 Lithium diatomic rLiLi 2.673   2.698 0.025 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.457 0.026 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.830 0.026 5 8
SSO Disulfur monoxide rS=S 1.884   1.911 0.027 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.078 0.027 1 2
PCl phosphorus chloride rPCl 2.018   2.045 0.028 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.618 0.028 1 2
Si2 Silicon diatomic rSiSi 2.246   2.274 0.028 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.683 0.029 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.429 0.029 2 3
C5H10 2-Pentene, (Z)- rCH 1.058   1.087 0.029 12 13
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.676 0.030 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.642 0.030 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.922 0.030 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.575 0.030 1 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.063 0.030 1 4
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.793 0.031 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.830 0.032 1 4
SCl sulfur monochloride rSCl 1.975   2.008 0.032 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.618 0.032 1 3
SiHCl3 Trichlorosilane rSiCl 2.020   2.053 0.033 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.095 0.033 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.170 0.034 1 2
Br2 Bromine diatomic rBrBr 2.281   2.315 0.034 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.725 0.036 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.024 0.036 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.440 0.036 1 4
PCl5 Phosphorus pentachloride rPCl 2.020   2.059 0.038 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.203 0.039 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.170 0.040 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.164 0.040 1 5
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.788 0.041 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.683 0.042 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.588 0.058 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.145 0.064 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.665 0.067 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.295 0.255 1 3
C3H3NO Oxazole rCH 1.075   1.388 0.313 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.409 0.322 1 2
C3H4 cyclopropene rCH 1.072   2.309 1.237 2 4
C3H4 cyclopropene rCH 1.088   2.483 1.395 1 6
464 molecules.