National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.023 -0.196 1 2
LiO lithium oxide rLiO 1.688   1.601 -0.087 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.666 -0.079 1 2
Si2 Silicon diatomic rSiSi 2.246   2.171 -0.075 1 2
CuH Copper monohydride rHCu 1.463   1.413 -0.049 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.530 -0.046 11 15
C6H6 Fulvene rCH 1.130 ±0.030 1.086 -0.044 2 7
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.009 -0.042 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.206 -0.040 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.520 -0.040 3 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.740 -0.035 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.892 -0.034 1 2
C6H5OCH3 Anisole rCO 1.399   1.367 -0.032 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.504 -0.032 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.441 -0.031 6 8
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.351 -0.026 5 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.538 -0.023 1 5
C2H2O2 Ethanedial rCH 1.132   1.109 -0.023 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.090 -0.022 1 5
C7H16 heptane rCH 1.121 ±0.007 1.100 -0.021 1 8
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.494 -0.020 3 9
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.096 -0.019 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
C9H8 Indene rCC 1.415 ±0.170 1.398 -0.017 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.095 -0.016 3 4
C4H5NO 3-Methylisoxazole rCC 1.514   1.497 -0.016 1 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.489 -0.016 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.498 -0.015 9 10
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.487 -0.015 1 2
C6H5OCH3 Anisole rCO 1.433   1.418 -0.015 7 8
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.089 -0.015 1 7
C3H8O2 1,3-Propanediol rOH 0.980   0.965 -0.015 6 8
N(CH3)3 Trimethylamine rCH 1.109   1.095 -0.014 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.091 -0.014 2 5
LiOH lithium hydroxide rOH 0.969   0.955 -0.014 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.518 -0.013 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.355 -0.013 1 2
C5H9N Pentanenitrile rCC 1.478   1.465 -0.013 4 6
LiF lithium fluoride rLiF 1.564 ±0.000 1.551 -0.012 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.433 -0.012 7 8
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.539 -0.012 9 12
C4H4N2 Succinonitrile rCC 1.561   1.549 -0.012 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.088 -0.011 1 6
C4H4N2 1,3-Diazine rC:N 1.350   1.339 -0.011 3 5
B2H6 Diborane rBH 1.200   1.189 -0.011 1 5
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.359 -0.011 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.462 -0.011 1 3
C3H8O2 Methane, dimethoxy- rCO 1.432   1.422 -0.010 4 6
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
CH2O2 Dioxirane rOO 1.516 ±0.003 1.506 -0.010 4 5
N2O3 Dinitrogen trioxide rN=O 1.217   1.207 -0.010 2 5
HSe Selenium monohydride rHSe 1.475 ±0.010 1.466 -0.009 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.458 -0.009 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.526 -0.009 1 2
CH3ONO Methyl nitrite rCH 1.102   1.093 -0.009 1 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.509 -0.009 3 7
F2 Fluorine diatomic rFF 1.412   1.403 -0.008 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.522 -0.008 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.342 -0.008 1 4
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.321 -0.008 1 7
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.467 -0.008 3 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.337 -0.008 2 3
C2H Ethynyl radical rC#C 1.217   1.209 -0.007 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.338 -0.007 1 2
NaLi lithium sodium rLiNa 2.889   2.882 -0.007 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.308 -0.006 1 2
CH2NN diazomethane rC=N 1.300   1.294 -0.006 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.084 -0.006 1 4
C8H8 cubane rCH 1.097   1.091 -0.006 1 9
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.420 -0.006 1 2
C5H5N Pyridine rC:C 1.400   1.394 -0.006 2 5
C3H6O Propylene oxide rCC 1.513   1.507 -0.006 2 6
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.491 -0.006 1 2
As2 Arsenic diatomic rAs#As 2.103   2.097 -0.005 1 2
C5H8 Cyclopentene rCC 1.518   1.513 -0.005 2 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.475 -0.005 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.393 -0.005 1 3
MgO magnesium oxide rMgO 1.749   1.744 -0.005 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.410 -0.005 3 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.344 -0.005 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.095 -0.005 5 11
NaH sodium hydride rNaH 1.887 ±0.000 1.882 -0.005 1 2
CH2NH Methanimine rCH 1.103   1.099 -0.004 1 3
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.083 -0.004 11 12
B2H6 Diborane rBH 1.320   1.316 -0.004 1 3
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.215 -0.004 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.504 -0.004 2 6
C4H5N (E)-2-Butenenitrile rCC 1.432   1.429 -0.003 8 10
CH3COCl Acetyl Chloride rCC 1.506   1.503 -0.003 1 2
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
C4H10O Methyl propyl ether rCH 1.107   1.104 -0.003 10 11
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.509 -0.003 2 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.262 -0.003 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.092 -0.003 5 8
C4H10O Methyl propyl ether rCO 1.413   1.410 -0.003 1 9
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.097 -0.003 3 6
BeO beryllium oxide rBe=O 1.331   1.328 -0.003 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.087 -0.003 1 7
C3H4O Cyclopropanone rCC 1.575   1.572 -0.003 3 4
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 4
C4H4N2 1,3-Diazine rCH 1.087   1.085 -0.002 1 7
HClO4 perchloric acid rHO 0.980   0.978 -0.002 3 6
C3H4N2 1H-Pyrazole rCH 1.082   1.080 -0.002 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.353 -0.002 3 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.544 -0.002 1 2
C6H12 Cyclohexane rCH 1.101   1.100 -0.002 1 7
HS+ sulfur monohydride cation rHS 1.374   1.373 -0.002 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.096 -0.002 3 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.095 -0.002 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.086 -0.002 2 3
C3H4N2 1H-Pyrazole rCH 1.083   1.082 -0.001 5 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.691 -0.001 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.708 -0.001 1 3
C2H2O2 Ethanedial rCC 1.526   1.525 -0.001 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.017 -0.001 2 6
CH3ONO Methyl nitrite rCH 1.090   1.089 -0.001 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.169 -0.001 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.085 -0.001 3 7
CH2CO Ketene rCH 1.083   1.082 -0.001 1 4
C7H16 heptane rCC 1.534   1.533 -0.001 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.410 -0.001 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.079 -0.001 3 4
CH3CH2CHO Propanal rCH 1.115   1.114 -0.001 3 10
CH3CCH propyne rCH 1.096   1.095 -0.001 1 5
CH3NC methyl isocyanide rCH 1.094   1.093 -0.001 1 4
C6H6 Fulvene rCC 1.476 ±0.008 1.476 -0.000 5 6
C5H8 Cyclobutane, methylene- rCC 1.524   1.524 -0.000 1 3
CH3OCHO methyl formate rCH 1.101   1.101 -0.000 3 8
CH3CH2SH ethanethiol rCH 1.095   1.095 -0.000 1 4
CH3ONO Methyl nitrite rNO 1.398   1.398 -0.000 2 6
C4H4N2 Succinonitrile rCC 1.465   1.465 -0.000 1 3
C4H10O Methyl propyl ether rCH 1.093   1.093 -0.000 5 6
BN boron nitride rB=N 1.325   1.325 0.000 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.187 0.000 1 3
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.292 0.000 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.440 0.000 1 2
FO Oxygen monofluoride rFO 1.354   1.354 0.000 1 2
CH3CHO Acetaldehyde rCH 1.114   1.114 0.000 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.099 0.001 2 6
C6H5OH phenol rC:C 1.398   1.399 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.566 0.001 3 4
C6H8 1,3-Cyclohexadiene rCC 1.466   1.467 0.001 2 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.096 0.001 2 6
HO2 Hydroperoxy radical rOO 1.331   1.332 0.001 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.530 0.001 7 10
C4H10O Methyl propyl ether rCC 1.530   1.531 0.001 5 13
D2 Deuterium diatomic rDD 0.742   0.743 0.001 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.091 0.001 1 4
C4H6 Cyclobutene rCC 1.517   1.518 0.001 1 3
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
HD Deuterium hydride rDH 0.741   0.743 0.001 1 2
H2Se Hydrogen selenide rHSe 1.460   1.461 0.001 1 2
C4H8 cyclobutane rCH 1.093   1.095 0.001 1 5
CH3CH2CHO Propanal rCC 1.509   1.511 0.002 2 3
C3H8 Propane rCH 1.096   1.098 0.002 1 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.538 0.002 1 2
SiC silicon monocarbide rC-Si 1.722   1.724 0.002 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.088 0.002 3 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.094 0.002 1 3
CH3CH2SH ethanethiol rCH 1.092   1.094 0.002 1 5
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.329 0.002 1 2
MgF Magnesium monofluoride rMgF 1.750   1.752 0.002 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.532 0.002 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.102 0.002 1 11
CN Cyano radical rC#N 1.172   1.174 0.002 1 2
C4H6 Cyclobutene rCH 1.094   1.096 0.002 3 7
BH3 boron trihydride rBH 1.190   1.192 0.002 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.097 0.002 1 4
SiN Silicon nitride rSiN 1.575   1.578 0.002 1 2
C4H10O Ethoxy ethane rCC 1.517   1.519 0.002 2 4
CH3NO3 Methyl nitrate rCH 1.088   1.091 0.003 5 6
C4H10O Ethoxy ethane rCH 1.092   1.095 0.003 4 10
ClCN chlorocyanogen rC#N 1.161   1.163 0.003 2 3
CH3ONO Methyl nitrite rCO 1.437   1.440 0.003 1 2
C2H2 Acetylene rCH 1.063   1.066 0.003 1 3
KF Potassium Fluoride rKF 2.171 ±0.000 2.174 0.003 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.093 0.003 1 2
C4H10O Methyl propyl ether rCH 1.094   1.097 0.003 13 14
C2H2 Acetylene rC#C 1.203   1.205 0.003 1 2
LiOH lithium hydroxide rLiO 1.582   1.584 0.003 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.534 0.003 1 2
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
C5H8 Ethenylcyclopropane rCC 1.475   1.478 0.003 1 2
HNO3 Nitric acid rNO 1.406   1.409 0.003 1 2
C4H10O Methyl propyl ether rCH 1.099   1.102 0.003 1 2
CH3CH2SH ethanethiol rCH 1.090   1.093 0.003 2 7
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.087 0.003 2 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.418 0.003 1 2
CP Carbon monophosphide rC#P 1.562   1.565 0.003 1 2
C4H8 cyclobutane rCH 1.091   1.094 0.003 1 6
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.473 0.003 1 5
C4H6 Cyclobutene rCH 1.083   1.086 0.003 1 5
CH3CH2CHO Propanal rCC 1.523   1.526 0.003 1 2
C6H5OH phenol rCH 1.082   1.085 0.003 4 11
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
CH3OCHO methyl formate rCO 1.437   1.440 0.003 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.547 0.003 3 4
CH3OCHO methyl formate rCH 1.086   1.089 0.003 1 5
C6H12 Cyclohexane rCH 1.093   1.097 0.003 1 13
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.096 0.004 3 9
CH2O2 Dioxirane rCO 1.388 ±0.004 1.391 0.004 1 4
C4H10O Methyl propyl ether rCH 1.091   1.095 0.004 5 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.094 0.004 9 11
C5H10 2-Pentene, (Z)- rCH 1.092   1.096 0.004 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
C6H6 Fulvene rCH 1.080 ±0.005 1.084 0.004 5 11
C4H6O Cyclobutanone rCC 1.556   1.560 0.004 3 5
C4H10O Ethoxy ethane rCH 1.100   1.104 0.004 2 6
C4H10O Ethoxy ethane rCH 1.090   1.094 0.004 4 12
PN Phosphorus mononitride rP#N 1.491   1.495 0.004 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.228 0.004 1 2
F2O Difluorine monoxide rFO 1.405   1.409 0.004 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.094 0.004 8 10
C6H5OH phenol rCO 1.364   1.368 0.004 1 7
C2H5F fluoroethane rCH 1.091 ±0.007 1.095 0.004 2 6
C2H5N Aziridine rCH 1.083   1.087 0.004 3 5
As4 Arsenic tetramer rAsAs 2.435   2.439 0.004 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.680 0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.086 0.004 1 4
C6H5OH phenol rCH 1.084   1.088 0.004 2 9
CH2NN diazomethane rHC 1.075   1.079 0.004 1 4
C4H10O Propane, 2-methoxy- rCH 1.095   1.099 0.004 1 2
C2H5N Aziridine rCH 1.084   1.088 0.004 3 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.067 0.004 4 5
C6H6 Fulvene rCH 1.078 ±0.005 1.082 0.004 3 9
BeH beryllium monohydride rBeH 1.343   1.347 0.004 1 2
CCl2O Phosgene rC=O 1.177   1.181 0.004 1 2
BO boron monoxide rB=O 1.205   1.209 0.005 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.097 0.005 5 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.094 0.005 9 10
OCSe Carbonyl selenide rC=O 1.159   1.163 0.005 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.519 0.005 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.421 0.005 1 5
C6H6 Fulvene rCC 1.470 ±0.004 1.475 0.005 1 3
SiHCl3 Trichlorosilane rSiH 1.464   1.469 0.005 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.342 0.005 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.159 0.005 1 2
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.091 0.005 2 7
O2+ diatomic oxygen cation rOO 1.116   1.121 0.005 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.485 0.005 1 2
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.475 0.005 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.084 0.005 2 5
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.005 1 3
SiH3Cl chlorosilane rSiH 1.475   1.480 0.005 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.468 0.005 2 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.343 0.006 3 5
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.322 0.006 1 3
C4H10O Ethoxy ethane rCO 1.411   1.417 0.006 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.148 0.006 1 3
C3H4 cyclopropene rCH 1.088   1.094 0.006 1 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.534 0.006 1 3
NF nitrogen fluoride rNF 1.317   1.323 0.006 1 2
C5H5N Pyridine rC:C 1.390   1.396 0.006 3 5
N2O3 Dinitrogen trioxide rN=O 1.202   1.208 0.006 2 4
CH3CHS Thioacetaldehyde rCH 1.089   1.095 0.006 1 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.114 0.006 1 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.097 0.006 1 3
C4H4N2 1,3-Diazine rCH 1.082   1.088 0.006 2 8
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.122 0.006 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.087 0.007 2 6
CH3CH2OH Ethanol rCH 1.088   1.095 0.007 1 5
C3H4 cyclopropene rCH 1.072   1.079 0.007 2 4
C10H8 naphthalene rC:C 1.410   1.417 0.007 2 3
CH2NN diazomethane rN=N 1.139   1.146 0.007 2 3
BF Boron monofluoride rBF 1.267 ±0.000 1.273 0.007 1 2
P2H4 H2PPH2 rPH 1.417   1.424 0.007 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.084 0.007 2 5
O2 Oxygen diatomic rO=O 1.208   1.214 0.007 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.184 0.007 1 2
H2CS Thioformaldehyde rC=S 1.611   1.618 0.007 1 2
C3H6 Cyclopropane rCC 1.501   1.508 0.007 1 2
NO+ nitric oxide cation rN=O 1.066   1.073 0.007 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.518 0.007 1 2
H2O Water rOH 0.958 ±0.000 0.965 0.007 1 2
SiH3F monofluorosilane rSiH 1.476   1.484 0.008 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.095 0.008 1 2
C4H10O Methyl propyl ether rCC 1.516   1.524 0.008 10 13
N2 Nitrogen diatomic rN#N 1.098   1.106 0.008 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.925 0.008 1 2
P2H4 H2PPH2 rPH 1.414   1.422 0.008 1 4
CH3OCHO methyl formate rCO 1.334   1.342 0.008 2 3
BeF Beryllium monofluoride rBeF 1.361   1.369 0.008 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.107 0.009 3 5
GeH germylidene rHGe 1.588   1.597 0.009 1 2
BeS beryllium sulfide rBe=S 1.742   1.750 0.009 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.926 0.009 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.189 0.009 1 3
CH3ONO Methyl nitrite rN=O 1.182   1.191 0.009 6 7
CH2CO Ketene rC=O 1.162   1.171 0.009 2 3
C4H10O Methyl propyl ether rCO 1.408   1.418 0.010 9 10
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.096 0.010 3 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.138 0.010 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.338 0.010 2 6
C4H4N2 1,3-Diazine rCH 1.079   1.089 0.010 3 9
C2H3 vinyl rCH 1.085   1.095 0.010 2 4
HO2 Hydroperoxy radical rOH 0.971   0.981 0.010 1 3
DO Hydroxyl-d rDO 0.970   0.980 0.010 1 2
OH Hydroxyl radical rOH 0.970   0.980 0.010 1 2
C6H5OH phenol rCH 1.076   1.086 0.010 3 10
CH3NHCH3 Dimethylamine rCH 1.084   1.094 0.010 3 9
C4H10O Propane, 2-methoxy- rCO 1.422   1.432 0.010 5 14
HOBr Hypobromous acid rOH 0.961   0.971 0.010 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.203 0.011 2 4
CF Fluoromethylidyne rCF 1.276   1.287 0.011 1 2
HNCO Isocyanic acid rC=O 1.164   1.174 0.011 3 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.516 0.011 1 2
BF3 Borane, trifluoro- rBF 1.307   1.318 0.011 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
P2 Phosphorus diatomic rP#P 1.893   1.904 0.011 1 2
NH Imidogen rNH 1.036   1.047 0.011 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.527 0.011 10 13
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.177 0.011 2 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.286 0.012 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.091 0.012 1 9
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.286 0.012 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.563 0.012 3 6
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
C4H6O Cyclobutanone rCC 1.527   1.539 0.012 2 3
C4H6 Methylenecyclopropane rCC 1.457   1.469 0.012 2 5
BH Boron monohydride rBH 1.232   1.245 0.012 1 2
HS Mercapto radical rSH 1.341   1.353 0.013 1 2
BS boron sulfide rBS 1.609   1.622 0.013 1 2
PH phosphorus monohydride rPH 1.422   1.435 0.013 1 2
CS carbon monosulfide rC#S 1.535   1.548 0.013 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.665 0.013 1 2
DS Mercapto-d rSD 1.341   1.353 0.013 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.503 0.013 8 14
NH2CONH2 Urea rNH 0.998   1.011 0.013 4 8
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.955 0.013 1 2
CH Methylidyne rCH 1.120   1.133 0.013 1 2
C3H3NO Oxazole rCO 1.357   1.371 0.013 1 5
C2 Carbon diatomic rC=C 1.243   1.256 0.013 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.668 0.014 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.511 0.014 1 2
C3H7N Cyclopropylamine rCH 1.080   1.094 0.014 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.524 0.014 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.417 0.015 1 4
C5H8 Spiropentane rCC 1.470   1.485 0.015 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.376 0.015 1 2
AlN Aluminum nitride rN#Al 1.786   1.802 0.015 1 2
C4H10O Methyl propyl ether rCH 1.086   1.102 0.016 1 4
CH3CH2OH Ethanol rCH 1.086   1.102 0.016 2 8
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.791 0.017 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.753 0.017 1 2
ClCN chlorocyanogen rCCl 1.629   1.646 0.017 1 2
BeCl beryllium monochloride rBeCl 1.797   1.814 0.017 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.365 0.017 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.729 0.017 2 6
SiH+ silicon monohydride cation rHSi 1.504   1.522 0.017 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.095 0.018 1 2
SiH Silylidyne rSiH 1.520   1.538 0.018 1 2
SiH3F monofluorosilane rSiF 1.595   1.613 0.019 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.462 0.019 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.844 0.019 1 2
OH- hydroxide anion rOH 0.964   0.983 0.019 1 2
AlC Aluminum carbide rC=Al 1.955   1.975 0.020 1 2
MgS magnesium sulfide rMgS 2.143   2.162 0.020 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.597 0.020 1 5
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.895 0.020 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.615 0.020 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.529 0.020 2 3
C2H Ethynyl radical rCH 1.047   1.067 0.020 1 3
MgH magnesium monohydride rMgH 1.730   1.750 0.020 1 2
MgOH magnesium hydroxide rOH 0.940   0.960 0.020 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.108 0.020 2 5
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.326 0.021 2 4
AlO Aluminum monoxide rAlO 1.618   1.638 0.021 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.628 0.021 1 2
C3H5 Allyl radical rCH 1.069   1.090 0.021 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.445 0.021 1 2
C4H4N2 Pyridazine rCH 1.064   1.085 0.021 1 5
SiF silicon monofluoride rSiF 1.604   1.626 0.022 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.404 0.022 1 4
CHClCCl2 Trichloroethylene rCCl 1.720   1.742 0.022 2 5
SiS silicon monosulfide rSiS 1.929 ±0.000 1.952 0.022 1 2
PS phosphorus sulfide rP=S 1.900   1.923 0.023 1 2
PO Phosphorus monoxide rP=O 1.476   1.499 0.023 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.827 0.023 8 9
AlH aluminum monohydride rAlH 1.648   1.671 0.023 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.619 0.023 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.508 0.024 4 11
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.949 0.024 1 4
CHBr3 bromoform rCBr 1.924 ±0.005 1.948 0.024 1 3
GeF Germanium monofluoride rF-Ge 1.745   1.769 0.024 1 2
C3O2 Carbon suboxide rC=O 1.146   1.170 0.024 2 4
PO2 Phosphorus dioxide rP=O 1.467   1.491 0.024 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.190 0.024 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.378 0.025 5 10
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.532 0.025 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.744 0.025 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.815 0.025 1 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.579 0.025 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.789 0.025 1 3
PF phosphorus monofluoride rFP 1.593   1.618 0.026 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.616 0.026 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.956 0.026 2 3
AlS Aluminum sulfide rAlS 2.029   2.055 0.026 1 2
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.673 0.027 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.740 0.027 1 4
B2 Boron diatomic rBB 1.590   1.618 0.028 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.787 0.028 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.963 0.029 1 2
SF Monosulfur monofluoride rSF 1.599   1.629 0.029 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.839 0.029 1 3
CCl2O Phosgene rCCl 1.737   1.766 0.030 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.080 0.030 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.805 0.031 1 3
SSO Disulfur monoxide rS=O 1.456   1.487 0.031 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.809 0.032 1 4
KBr Potassium Bromide rKBr 2.821 ±0.000 2.853 0.032 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.628 0.032 1 3
HOBr Hypobromous acid rBrO 1.834   1.867 0.033 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.837 0.033 5 8
C5H10 2-Pentene, (Z)- rCH 1.058   1.091 0.033 12 13
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.066 0.033 1 4
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.446 0.034 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.054 0.034 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.055 0.035 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.569 0.035 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.664 0.036 1 2
PO- phosphorus monoxide anion rOP 1.540   1.576 0.036 1 2
HOCl hypochlorous acid rClO 1.691   1.727 0.036 1 3
SO Sulfur monoxide rS=O 1.481   1.518 0.037 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.835 0.037 1 4
S2 Sulfur diatomic rS=S 1.889   1.927 0.038 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.650 0.038 1 3
MgCl magnesium monochloride rMgCl 2.199   2.238 0.039 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.704 0.039 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.539 0.039 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.470 0.039 1 2
SSO Disulfur monoxide rS=S 1.884   1.924 0.039 2 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.802 0.040 1 3
KH Potassium hydride rHK 2.243 ±0.001 2.283 0.040 1 2
PCl phosphorus chloride rPCl 2.018   2.058 0.040 1 2
Br2 Bromine diatomic rBrBr 2.281   2.322 0.041 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.455 0.041 1 2
BrO Bromine monoxide rOBr 1.718   1.759 0.041 1 2
CCl2 dichloromethylene rCCl 1.711   1.753 0.041 1 2
CCl carbon monochloride rCCl 1.649   1.691 0.042 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.103 0.042 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.628 0.042 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.173 0.043 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.767 0.046 1 2
MgOH magnesium hydroxide rMgO 1.767   1.814 0.047 1 2
SCl sulfur monochloride rSCl 1.975   2.024 0.048 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.940 0.049 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.594 0.049 1 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.186 0.050 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.797 0.050 1 3
Li2 Lithium diatomic rLiLi 2.673   2.723 0.050 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.070 0.050 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.214 0.050 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.177 0.053 1 5
ClFO3 Perchloryl fluoride rCl=O 1.400   1.454 0.054 2 3
Cl2 Chlorine diatomic rClCl 1.988   2.043 0.055 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.596 0.057 1 5
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.750 0.061 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.465 0.061 1 4
KCl Potassium Chloride rKCl 2.667 ±0.000 2.732 0.065 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.708 0.067 1 3
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.035 0.068 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.673 0.070 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.679 0.081 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.068 0.092 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.121 0.119 1 2
CaCl calcium monochloride rClCa 2.437   2.568 0.131 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.295 0.255 1 3
C3H3NO Oxazole rCH 1.075   1.391 0.316 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.410 0.323 1 2
480 molecules.