National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B3LYP/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.575 -0.202 1 4
LiCl- lithium chloride anion rLiCl 2.180   2.125 -0.055 1 2
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 1.198 -0.048 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.515 -0.045 3 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.434 -0.038 6 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.498 -0.038 1 5
C4H10O Ethoxy ethane rCH 1.100   1.063 -0.037 2 6
CH3NO3 Methyl nitrate rNO 1.402   1.365 -0.037 1 4
C6H5OCH3 Anisole rCO 1.399   1.364 -0.035 1 7
C2H2O2 Ethanedial rCH 1.132   1.105 -0.027 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.085 -0.027 1 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.534 -0.027 1 5
C4H10O Ethoxy ethane rCH 1.092   1.066 -0.026 4 10
ScH Scandium monohydride rHSc 1.775 ±0.000 1.751 -0.025 1 2
C7H16 heptane rCH 1.121 ±0.007 1.097 -0.024 1 8
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
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.346 -0.022 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.492 -0.022 1 8
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.089 -0.022 3 4
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.484 -0.022 1 5
C4H10O Ethoxy ethane rCH 1.090   1.069 -0.021 4 12
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.511 -0.020 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.494 -0.019 9 10
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.085 -0.019 1 7
CH2NN diazomethane rC=N 1.300   1.281 -0.019 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.961 -0.019 6 8
N(CH3)3 Trimethylamine rCH 1.109   1.090 -0.019 2 8
C5H9N Pentanenitrile rCC 1.478   1.459 -0.019 4 6
CH3COCl Acetyl Chloride rCH 1.105   1.087 -0.018 2 5
LiOH lithium hydroxide rOH 0.969   0.951 -0.018 1 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.247 -0.018 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.428 -0.017 7 8
N2O3 Dinitrogen trioxide rN=O 1.217   1.200 -0.017 2 5
CH2O2 Dioxirane rOO 1.516 ±0.003 1.498 -0.017 4 5
C2H Ethynyl radical rC#C 1.217   1.199 -0.017 1 2
CH2NN diazomethane rHC 1.075   1.058 -0.017 1 4
C4H4N2 1,3-Diazine rC:N 1.350   1.334 -0.016 3 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.535 -0.016 9 12
C6H5OCH3 Anisole rCO 1.433   1.417 -0.016 7 8
C4H4N2 Succinonitrile rCC 1.561   1.546 -0.015 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.460 -0.015 3 4
F2 Fluorine diatomic rFF 1.412   1.397 -0.015 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.075 -0.015 1 3
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.331 -0.014 2 3
CH3ONO Methyl nitrite rCH 1.102   1.089 -0.013 1 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.518 -0.012 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.506 -0.012 3 7
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.302 -0.012 1 2
C5H5N Pyridine rC:C 1.400   1.388 -0.012 2 5
C6H6 Fulvene rC=C 1.349 ±0.002 1.337 -0.012 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.485 -0.012 1 2
BH+ boron monohydride cation rHB 1.215   1.203 -0.011 1 2
C3H6O Propylene oxide rCC 1.513   1.502 -0.011 2 6
CH2CHCl Ethene, chloro- rCH 1.090   1.079 -0.011 1 4
CH3NO3 Methyl nitrate rCH 1.095   1.084 -0.011 5 8
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
C3H8O2 Methane, dimethoxy- rCO 1.432   1.422 -0.010 4 6
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.258 -0.010 1 2
C5H8 Cyclopentene rCC 1.518   1.508 -0.010 2 4
O2+ diatomic oxygen cation rOO 1.116   1.107 -0.010 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.209 -0.010 1 4
CN Cyano radical rC#N 1.172   1.162 -0.010 1 2
CH2NH Methanimine rCH 1.103   1.094 -0.009 1 3
CH3COCl Acetyl Chloride rCC 1.506   1.497 -0.009 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.091 -0.009 5 11
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.499 -0.009 2 6
C6H6 Fulvene rC=C 1.355 ±0.004 1.346 -0.009 3 5
C4H5N (E)-2-Butenenitrile rCC 1.432   1.423 -0.009 8 10
NO+ nitric oxide cation rN=O 1.066   1.057 -0.009 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.081 -0.009 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.079 -0.008 11 12
CH3CH2CHO Propanal rCH 1.105   1.097 -0.008 2 8
NO Nitric oxide rN=O 1.154 ±0.000 1.146 -0.008 1 2
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
ClCN chlorocyanogen rC#N 1.161   1.153 -0.008 2 3
CH2 Methylene rCH 1.085   1.077 -0.008 1 2
N3 azide radical rNN 1.181   1.173 -0.008 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.472 -0.008 1 2
NaLi lithium sodium rLiNa 2.889   2.881 -0.008 1 2
BeO beryllium oxide rBe=O 1.331   1.323 -0.008 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.083 -0.007 1 7
B2H6 Diborane rBH 1.320   1.313 -0.007 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.433 -0.007 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.505 -0.007 2 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.338 -0.007 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.180 -0.007 1 3
C4H4N2 1,3-Diazine rCH 1.087   1.080 -0.007 1 7
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.093 -0.007 3 6
C3H4N2 1H-Imidazole rCN 1.382   1.375 -0.007 1 5
HClO4 perchloric acid rHO 0.980   0.973 -0.007 3 6
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.343 -0.007 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
C4H4N2 Succinonitrile rCC 1.465   1.458 -0.007 1 3
N2 Nitrogen diatomic rN#N 1.098   1.091 -0.007 1 2
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
CH3COCH2CH3 2-Butanone rCC 1.531   1.525 -0.006 3 4
C2H2 Acetylene rC#C 1.203   1.196 -0.006 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.076 -0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.091 -0.006 5 6
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.420 -0.006 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.092 -0.006 3 7
C6H5OH phenol rC:C 1.398   1.392 -0.006 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
OCSe Carbonyl selenide rC=O 1.159   1.153 -0.006 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.331 -0.006 1 2
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
CN- cyanide anion rC#N 1.177 ±0.004 1.171 -0.006 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.082 -0.006 2 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.590 -0.006 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.136 -0.006 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.110 -0.006 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.219 -0.005 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.365 -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
CH3CCH propyne rCH 1.096   1.091 -0.005 1 5
LiH Lithium Hydride rLiH 1.595 ±0.000 1.590 -0.005 1 2
MgO magnesium oxide rMgO 1.749   1.744 -0.005 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.081 -0.005 3 7
CH3COCH2CH3 2-Butanone rCH 1.095   1.090 -0.005 4 9
CH3ONO Methyl nitrite rCH 1.090   1.085 -0.005 1 3
CH3CH2CHO Propanal rCH 1.115   1.110 -0.005 3 10
CH3OCHO methyl formate rCH 1.101   1.096 -0.005 3 8
CH3ONO Methyl nitrite rN=O 1.182   1.177 -0.005 6 7
CH2CO Ketene rCH 1.083   1.078 -0.004 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.086 -0.004 1 4
CH3CHO Acetaldehyde rCH 1.114   1.110 -0.004 1 4
C3H4O Cyclopropanone rCC 1.575   1.571 -0.004 3 4
CH3COCH2CH3 2-Butanone rCH 1.096   1.092 -0.004 1 7
C6H8 1,3-Cyclohexadiene rCC 1.466   1.462 -0.004 2 3
CH3COCH2CH3 2-Butanone rCH 1.093   1.089 -0.004 4 10
CH3COCH2CH3 2-Butanone rCH 1.091   1.087 -0.004 1 6
C3H4N2 1H-Imidazole rCH 1.079   1.074 -0.004 3 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.091 -0.004 2 6
CH3NO3 Methyl nitrate rCH 1.088   1.084 -0.004 5 6
C3H7SH 1-Propanethiol rCC 1.529   1.525 -0.004 7 10
C2H5F fluoroethane rCH 1.095 ±0.007 1.091 -0.004 1 4
CH3CH2CHO Propanal rCC 1.509   1.505 -0.004 2 3
FO Oxygen monofluoride rFO 1.354   1.351 -0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.095 -0.003 2 6
C4H8 cyclobutane rCH 1.093   1.090 -0.003 1 5
CH3CHS Thioacetaldehyde rCH 1.090   1.087 -0.003 2 5
CCl2O Phosgene rC=O 1.177   1.174 -0.003 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.521 -0.003 1 3
PN Phosphorus mononitride rP#N 1.491   1.488 -0.003 1 2
C7H16 heptane rCC 1.534   1.531 -0.003 1 2
C3H8 Propane rCH 1.096   1.093 -0.003 1 4
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.199 -0.003 2 4
C4H6 Cyclobutene rCH 1.094   1.092 -0.002 3 7
CH2O2 Dioxirane rCH 1.090 ±0.002 1.088 -0.002 1 2
P2+ phosphorus dimer cation rPP 1.986   1.983 -0.002 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.098 -0.002 1 11
CO Carbon monoxide rC#O 1.128 ±0.000 1.126 -0.002 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.884 -0.002 1 2
F2O Difluorine monoxide rFO 1.405   1.403 -0.002 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.362 -0.002 8 9
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.084 -0.002 3 8
CH3CH2CH2CH3 Butane rCC 1.531   1.529 -0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
O2 Oxygen diatomic rO=O 1.208   1.206 -0.002 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.097 -0.002 2 6
C4H6 Cyclobutene rCC 1.517   1.515 -0.002 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.090 -0.002 1 3
C3H4N2 1H-Imidazole rCH 1.079   1.077 -0.002 7 8
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
CH2CO Ketene rC=O 1.162   1.160 -0.002 2 3
BH3 boron trihydride rBH 1.190   1.188 -0.002 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.265 -0.002 1 2
BeH beryllium monohydride rBeH 1.343   1.341 -0.002 1 2
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.336 -0.001 3 5
C6H5OH phenol rCH 1.082   1.081 -0.001 4 11
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.564 -0.001 3 4
CH3OCHO methyl formate rCH 1.086   1.085 -0.001 1 5
C3H4N2 1H-Imidazole rCH 1.078   1.076 -0.001 5 6
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.165 -0.001 2 3
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.472 -0.001 1 3
HO2 Hydroperoxy radical rOO 1.331   1.329 -0.001 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.325 -0.001 1 2
C3H4O Methylketene rCH 1.083   1.082 -0.001 2 5
C2H5N Aziridine rCH 1.083   1.082 -0.001 3 5
C2H5N Aziridine rCH 1.084   1.083 -0.001 3 6
BO boron monoxide rB=O 1.205   1.203 -0.001 1 2
CH3CH2CHO Propanal rCC 1.523   1.522 -0.001 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.089 -0.001 8 10
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.083 -0.001 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
SH+ sulfur monohydride cation rHS 1.374   1.374 -0.001 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.089 -0.001 9 11
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.513 -0.001 1 4
LiOH lithium hydroxide rLiO 1.582   1.581 -0.001 1 2
BH Boron monohydride rBH 1.232   1.232 -0.001 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.091 -0.001 3 9
C5H10 2-Pentene, (Z)- rCH 1.092   1.092 -0.000 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.080 -0.000 5 11
C5H5N Pyridine rC:C 1.390   1.390 -0.000 3 5
C2H5F fluoroethane rCH 1.090 ±0.007 1.090 -0.000 2 7
C4H10O Propane, 2-methoxy- rCH 1.095   1.095 -0.000 1 2
C6H5OH phenol rCH 1.084   1.084 -0.000 2 9
BeS beryllium sulfide rBe=S 1.742   1.741 -0.000 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.476 -0.000 5 6
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.411 -0.000 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.377 -0.000 3 9
CH3CH2Cl Ethyl chloride rCH 1.086   1.086 -0.000 2 7
C3H4 cyclopropene rCH 1.088   1.088 -0.000 1 6
CF Fluoromethylidyne rCF 1.276   1.276 0.000 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.475 0.000 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.089 0.000 9 10
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
CH2O2 Dioxirane rCO 1.388 ±0.004 1.388 0.000 1 4
H2CS Thioformaldehyde rC=S 1.611   1.611 0.000 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.544 0.000 3 4
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.470 0.000 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.092 0.000 5 7
C2H5F fluoroethane rCH 1.091 ±0.007 1.091 0.000 2 6
HNCO Isocyanic acid rC=O 1.164   1.164 0.001 3 4
C6H6 Fulvene rCH 1.078 ±0.005 1.079 0.001 3 9
PH+ phosphorus monohydride cation rHP 1.435   1.436 0.001 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.015 0.001 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.317 0.001 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.536 0.001 1 2
CS carbon monosulfide rC#S 1.535   1.536 0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.001 1 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.109 0.001 1 5
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
CH3ONO Methyl nitrite rCO 1.437   1.438 0.001 1 2
C10H8 naphthalene rC:C 1.410   1.411 0.001 2 3
CH2CHCl Ethene, chloro- rCH 1.079   1.080 0.001 2 5
NO- nitric oxide anion rN=O 1.258 ±0.010 1.259 0.001 1 2
D2 Deuterium diatomic rDD 0.742   0.743 0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
OH- hydroxide anion rOH 0.964   0.965 0.001 1 2
P2 Phosphorus diatomic rP#P 1.893   1.895 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
HD Deuterium hydride rDH 0.741   0.743 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.194 0.002 2 4
CH3COCH2CH3 2-Butanone rCH 1.093   1.095 0.002 3 12
C4H4N2 1,3-Diazine rCH 1.082   1.084 0.002 2 8
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.082 0.002 2 6
LiO lithium oxide rLiO 1.688   1.690 0.002 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.093 0.002 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.499 0.002 1 2
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
SiHCl3 Trichlorosilane rSiH 1.464   1.466 0.002 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.482 0.002 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.295 0.003 1 2
As2 Arsenic diatomic rAs#As 2.103   2.105 0.003 1 2
C4H6O Cyclobutanone rCC 1.556   1.559 0.003 3 5
P2H4 H2PPH2 rPH 1.417   1.420 0.003 1 3
CH3CH2OH Ethanol rCH 1.088   1.091 0.003 1 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.088 0.003 2 4
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
NF nitrogen fluoride rNF 1.317   1.320 0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.101 0.003 3 5
C3H6 Cyclopropane rCC 1.501   1.505 0.004 1 2
BS boron sulfide rBS 1.609   1.613 0.004 1 2
CH3ONO Methyl nitrite rNO 1.398   1.402 0.004 2 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.532 0.004 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.024 0.004 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.091 0.004 1 2
H2O Water rOH 0.958 ±0.000 0.962 0.004 1 2
NH Imidogen rNH 1.036   1.040 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.402 0.004 1 3
CH3OCHO methyl formate rCO 1.334   1.338 0.004 2 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.420 0.004 1 5
C6H6 Fulvene rCC 1.470 ±0.004 1.474 0.004 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.467 0.004 2 3
CH3OCHO methyl formate rCO 1.437   1.441 0.004 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.332 0.004 2 6
C2 Carbon diatomic rC=C 1.243   1.247 0.005 1 2
C6H5OH phenol rCO 1.364   1.369 0.005 1 7
C2H5F fluoroethane rCC 1.505 ±0.007 1.510 0.005 1 2
C4H10O Ethoxy ethane rCC 1.517   1.522 0.005 2 4
BCl boron monochloride rBCl 1.719 ±0.000 1.724 0.005 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.657 0.005 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.084 0.005 3 9
P2H4 H2PPH2 rPH 1.414   1.419 0.005 1 4
HOBr Hypobromous acid rOH 0.961   0.966 0.005 1 2
C6H5OH phenol rCH 1.076   1.082 0.006 3 10
C3H4O Methylketene rCH 1.083   1.089 0.006 3 6
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.613 0.006 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.476 0.006 1 5
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.522 0.006 10 13
OH Hydroxyl radical rOH 0.970   0.975 0.006 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.092 0.006 3 5
CH3NHCH3 Dimethylamine rCH 1.084   1.090 0.006 3 9
C4H6 Methylenecyclopropane rCC 1.457   1.463 0.006 2 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.698 0.006 1 2
BeF Beryllium monofluoride rBeF 1.361   1.367 0.006 1 2
HO2 Hydroperoxy radical rOH 0.971   0.977 0.006 1 3
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.500 0.007 2 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.924 0.007 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.431 0.007 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.924 0.007 1 2
C3H7N Cyclopropylamine rCH 1.080   1.087 0.007 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.450 0.007 1 2
C4H6O Cyclobutanone rCC 1.527   1.535 0.008 2 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.833 0.008 1 2
HNO3 Nitric acid rNO 1.406   1.414 0.008 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.085 0.008 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.717 0.008 1 3
ClCN chlorocyanogen rCCl 1.629   1.637 0.008 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.179 0.008 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.498 0.008 8 14
C5H8 Spiropentane rCC 1.470   1.478 0.008 1 2
NH2CONH2 Urea rNH 0.998   1.006 0.008 4 8
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.088 0.008 1 9
LiF lithium fluoride rLiF 1.564 ±0.000 1.572 0.009 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.560 0.009 3 6
SH Mercapto radical rSH 1.341   1.350 0.009 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.079 0.009 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.685 0.009 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.729 0.009 2 5
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.284 0.009 1 2
BF3 Borane, trifluoro- rBF 1.307   1.316 0.009 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.284 0.009 1 2
CH3CH2OH Ethanol rCH 1.086   1.096 0.010 2 8
SiO Silicon monoxide rSiO 1.510 ±0.000 1.520 0.010 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.424 0.010 1 2
C3O2 Carbon suboxide rC=O 1.146   1.156 0.010 2 4
HOBr Hypobromous acid rBrO 1.834   1.844 0.010 2 3
MgS magnesium sulfide rMgS 2.143   2.153 0.010 1 2
PO- phosphorus monoxide anion rOP 1.540   1.551 0.011 1 2
BeCl beryllium chloride rBeCl 1.797   1.808 0.011 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.433 0.011 5 14
H2Se Hydrogen selenide rHSe 1.460   1.471 0.011 1 2
BrO Bromine monoxide rOBr 1.718   1.729 0.011 1 2
PS phosphorus sulfide rP=S 1.900   1.911 0.011 1 2
PO Phosphorus monoxide rP=O 1.476   1.487 0.011 1 2
CH3COCH2CH3 2-Butanone rCC 1.512   1.523 0.011 2 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.557 0.011 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.460 0.011 1 2
C3H3NO Oxazole rCO 1.357   1.369 0.012 1 5
HCl+ hydrogen chloride cation rHCl 1.315   1.327 0.012 1 2
C4H4N2 Pyridazine rCH 1.064   1.076 0.012 1 5
SiH Silylidyne rSiH 1.520   1.533 0.013 1 2
MgOH magnesium hydroxide rOH 0.940   0.953 0.013 1 3
AlN Aluminum nitride rN#Al 1.786   1.800 0.014 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.788 0.014 1 3
AsH3 Arsine rHAs 1.511 ±0.000 1.525 0.014 1 2
CCl carbon monochloride rCCl 1.649   1.664 0.015 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.890 0.015 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.727 0.015 2 6
SiH+ silicon monohydride cation rHSi 1.504   1.520 0.016 1 2
GeH germylidene rHGe 1.588   1.604 0.016 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.820 0.016 8 9
SiS silicon monosulfide rSiS 1.929 ±0.000 1.945 0.016 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.775 0.016 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.525 0.016 2 3
C2H Ethynyl radical rCH 1.047   1.063 0.016 1 3
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
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.663 0.017 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.054 0.017 1 2
AlH aluminum monohydride rAlH 1.648   1.665 0.018 1 2
SSO Disulfur monoxide rS=O 1.456   1.474 0.018 1 2
AlO Aluminum monoxide rAlO 1.618   1.636 0.018 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.432 0.018 1 2
SO Sulfur monoxide rS=O 1.481   1.499 0.018 1 2
HOCl hypochlorous acid rClO 1.691   1.709 0.018 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.525 0.018 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.503 0.019 4 11
CCl2 dichloromethylene rCCl 1.711   1.731 0.019 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.783 0.019 1 3
CuH Copper monohydride rHCu 1.463   1.482 0.020 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.381 0.020 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.631 0.020 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.946 0.020 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.649 0.020 1 2
As4 Arsenic tetramer rAsAs 2.435   2.456 0.021 1 2
SF Monosulfur monofluoride rSF 1.599   1.620 0.021 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.946 0.021 1 4
AlC Aluminum carbide rC=Al 1.955   1.976 0.021 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.434 0.021 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.187 0.021 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.403 0.021 1 4
CHBr3 bromoform rCBr 1.924 ±0.005 1.946 0.022 1 3
C3O2 Carbon suboxide rC=C 1.251   1.273 0.022 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.567 0.022 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.375 0.022 5 10
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.812 0.022 1 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.833 0.023 1 3
B2 Boron diatomic rBB 1.590   1.613 0.023 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.744 0.023 1 2
SiH3F monofluorosilane rSiF 1.595   1.618 0.023 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.625 0.023 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.525 0.023 1 2
CCl2O Phosgene rCCl 1.737   1.760 0.023 2 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.759 0.023 1 2
S2 Sulfur diatomic rS=S 1.889   1.913 0.024 1 2
AlS Aluminum sulfide rAlS 2.029   2.053 0.024 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.525 0.025 1 2
SSO Disulfur monoxide rS=S 1.884   1.910 0.025 2 3
SiF silicon monofluoride rSiF 1.604   1.630 0.026 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.046 0.026 1 2
Li2 Lithium diatomic rLiLi 2.673   2.699 0.026 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.772 0.026 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.961 0.027 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.831 0.027 5 8
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.803 0.028 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.079 0.028 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.970 0.028 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.087 0.029 12 13
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.619 0.029 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.792 0.029 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.684 0.030 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.564 0.030 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.642 0.030 1 3
MgOH magnesium hydroxide rMgO 1.767   1.798 0.031 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.064 0.031 1 4
CH3COCl Acetyl Chloride rCCl 1.798   1.830 0.032 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.924 0.032 1 2
SCl sulfur monochloride rSCl 1.975   2.008 0.032 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.053 0.033 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.170 0.034 1 2
Br2 Bromine diatomic rBrBr 2.281   2.316 0.034 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.621 0.036 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.024 0.036 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.442 0.038 1 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.785 0.038 1 3
CH2NN diazomethane rN=N 1.139   1.177 0.038 2 3
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.204 0.040 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.165 0.041 1 5
ClFO3 Perchloryl fluoride rCl=O 1.400   1.441 0.041 2 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.171 0.041 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.730 0.041 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.687 0.046 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.625 0.048 1 5
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.588 0.058 1 2
C4H10O Ethoxy ethane rCO 1.411   1.469 0.058 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.675 0.077 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.159 0.078 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.713 0.159 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.635 0.204 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.294 0.254 1 3
C3H3NO Oxazole rCH 1.075   1.389 0.314 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.411 0.324 1 2
455 molecules.