National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at BLYP/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.851 -0.738 1 2
Na2 Sodium diatomic rNaNa 3.079   2.406 -0.672 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.048 -0.482 1 2
NaLi lithium sodium rLiNa 2.889   2.455 -0.434 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.437 -0.337 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.687 -0.200 1 2
GeH germylidene rGeH 1.588   1.401 -0.187 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.319 -0.183 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.776 -0.150 1 2
GeF Germanium monofluoride rFGe 1.745   1.600 -0.145 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.221 -0.140 1 2
LiOH lithium hydroxide rLiO 1.582   1.466 -0.115 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.130 -0.112 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.059 -0.111 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.555 -0.110 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.460 -0.104 1 2
As2 Arsenic diatomic rAs#As 2.103   2.004 -0.099 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.559 -0.093 1 2
MgO magnesium oxide rMgO 1.749   1.670 -0.079 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.944 -0.076 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.537 -0.058 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.477 -0.057 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.108 -0.056 1 2
AlS Aluminum sulfide rAlS 2.029   1.974 -0.055 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.442 -0.038 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.475 -0.036 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.673 -0.036 1 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.230 -0.035 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.044 -0.033 1 2
As4 Arsenic tetramer rAsAs 2.435   2.403 -0.032 1 2
AlC Aluminum carbide rC=Al 1.955   1.926 -0.029 1 2
LiO lithium oxide rLiO 1.688   1.660 -0.028 1 2
B2H6 Diborane rBH 1.200   1.173 -0.027 1 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.665 -0.027 1 2
BeF Beryllium monofluoride rBeF 1.361   1.336 -0.025 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.222 -0.024 1 2
B2 Boron diatomic rBB 1.590   1.568 -0.022 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.459 -0.021 1 2
SiH3Cl chlorosilane rSiH 1.475   1.456 -0.019 1 3
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.108 -0.018 3 7
C6H5OCH3 Anisole rCO 1.399   1.382 -0.017 1 7
AlN Aluminum nitride rN#Al 1.786   1.770 -0.017 1 2
SiC silicon monocarbide rCSi 1.722   1.706 -0.016 1 2
BeH beryllium monohydride rBeH 1.343   1.327 -0.016 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.311 -0.016 1 2
BS boron sulfide rBS 1.609   1.597 -0.012 1 2
BH3 boron trihydride rBH 1.190   1.180 -0.010 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.106 -0.009 2 6
C5H10 2-Pentene, (E)- rCC 1.576   1.568 -0.008 11 15
D2 Deuterium diatomic rDD 0.742   0.734 -0.008 1 2
H2 Hydrogen diatomic rHH 0.741   0.734 -0.008 1 2
HD Deuterium hydride rDH 0.741   0.734 -0.008 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.468 -0.007 1 2
P2 Phosphorus diatomic rP#P 1.893   1.888 -0.005 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.112 -0.005 1 5
SiHCl3 Trichlorosilane rSiH 1.464   1.462 -0.002 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.928 -0.001 1 2
AlO Aluminum monoxide rAlO 1.618   1.618 -0.000 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.560 0.000 3 5
SiH Silylidyne rSiH 1.520   1.521 0.001 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.113 0.001 1 5
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.475 0.002 1 3
C6H5OCH3 Anisole rCO 1.433   1.435 0.002 7 8
N(CH3)3 Trimethylamine rCH 1.109   1.111 0.002 2 8
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.108 0.004 1 7
CH3COCl Acetyl Chloride rCH 1.105   1.110 0.005 2 5
CH2O2 Dioxirane rOO 1.516 ±0.003 1.520 0.005 4 5
CH3CH2CHO Propanal rCH 1.103   1.108 0.005 1 6
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.117 0.006 3 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.661 0.006 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.106 0.007 1 6
C2H2O2 Ethanedial rCH 1.132   1.139 0.007 1 3
C2H Ethynyl radical rC#C 1.217   1.224 0.008 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.544 0.008 1 5
C9H8 Indene rCC 1.415 ±0.170 1.423 0.008 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.109 0.009 3 6
P2H4 H2PPH2 rPH 1.417   1.426 0.009 1 3
CH3CH2CHO Propanal rCH 1.105   1.115 0.010 2 8
CH3CH2OH Ethanol rCH 1.098   1.108 0.010 1 6
C2H2 Acetylene rC#C 1.203   1.213 0.010 1 2
C6H12 Cyclohexane rCH 1.101   1.112 0.011 1 7
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.325 0.011 1 2
BeCl beryllium monochloride rBeCl 1.797   1.808 0.011 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.379 0.011 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.483 0.011 6 8
P2H4 H2PPH2 rPH 1.414   1.425 0.011 1 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.357 0.012 2 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.099 0.012 11 12
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.473 0.013 1 2
CH3CH2CHO Propanal rCH 1.096   1.109 0.013 1 5
CH3NHCH3 Dimethylamine rCH 1.098   1.111 0.013 3 7
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.105 0.014 3 9
H2Se Hydrogen selenide rSeH 1.460   1.474 0.014 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.104 0.014 1 3
C8H8 cubane rCH 1.097   1.111 0.014 1 9
CH2PH H2CPH rCH 1.090 ±0.015 1.104 0.014 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.113 0.015 2 6
H2CS Thioformaldehyde rC=S 1.611   1.626 0.015 1 2
CH2NH Methanimine rCH 1.103   1.118 0.015 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.751 0.015 1 2
CH3ONO Methyl nitrite rCH 1.102   1.117 0.015 1 4
C5H10 2-Pentene, (Z)- rCC 1.561   1.576 0.015 1 5
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.104 0.016 2 3
BeO beryllium oxide rBe=O 1.331   1.347 0.016 1 2
C3H8 Propane rCH 1.096   1.112 0.016 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.108 0.016 4 11
C4H8 cyclobutane rCH 1.093   1.110 0.016 1 5
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.108 0.016 2 7
C3H4O Cyclopropanone rCC 1.575   1.592 0.017 3 4
CH3CCH propyne rCH 1.096   1.113 0.017 1 5
C5H10 2-Pentene, (Z)- rCH 1.092   1.109 0.017 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.109 0.017 3 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.109 0.017 1 3
C4H10O Ethoxy ethane rCH 1.092   1.109 0.017 4 10
CH4 Methane rCH 1.087 ±0.001 1.104 0.017 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.115 0.018 5 6
CH2CO Ketene rCH 1.083   1.100 0.018 1 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.109 0.018 2 6
SiH+ silicon monohydride cation rSiH 1.504   1.522 0.018 1 2
C4H10O Ethoxy ethane rCH 1.090   1.108 0.018 4 12
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.388 0.018 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.108 0.018 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.108 0.018 2 5
C2H5F fluoroethane rCH 1.090 ±0.007 1.108 0.018 2 7
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.110 0.018 3 6
C4H6 Cyclobutene rCH 1.094   1.113 0.019 3 7
C6H8 1,4-Cyclohexadiene rCH 1.100   1.119 0.019 1 11
C4H8 cyclobutane rCH 1.091   1.110 0.019 1 6
C6H12 Cyclohexane rCH 1.093   1.112 0.019 1 13
BF Boron monofluoride rBF 1.267 ±0.000 1.286 0.019 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.106 0.019 1 7
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.106 0.020 3 7
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.109 0.020 4 10
C3H6 Cyclopropane rCH 1.083   1.103 0.020 1 4
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.895 0.020 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.100 0.020 3 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.111 0.020 1 3
C5H5N Pyridine rC:C 1.400   1.420 0.020 2 5
C3H7SH 1-Propanethiol rCH 1.092   1.112 0.020 5 7
CH3CH2OH Ethanol rCH 1.088   1.109 0.021 1 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.366 0.021 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.119 0.021 3 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.107 0.021 3 8
C3H4N2 1H-Pyrazole rCH 1.083   1.104 0.021 5 6
CH3NC methyl isocyanide rCH 1.094   1.115 0.021 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.103 0.021 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.111 0.021 9 11
C3H4N2 1H-Pyrazole rCH 1.082   1.103 0.021 1 2
CH3CHO Acetaldehyde rCH 1.086   1.108 0.022 2 5
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.467 0.022 7 8
CH2 Methylene rCH 1.085   1.107 0.022 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.109 0.022 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.111 0.022 9 10
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.117 0.022 2 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.122 0.023 2 6
CH3NO3 Methyl nitrate rCH 1.095   1.118 0.023 5 8
C3H4 cyclopropene rCH 1.088   1.111 0.023 1 6
CH3ONO Methyl nitrite rCH 1.090   1.113 0.023 1 3
C6H5OH phenol rCH 1.082   1.105 0.023 4 11
C6H5OH phenol rCH 1.084   1.107 0.023 2 9
C2H5N Aziridine rCH 1.084   1.107 0.023 3 6
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.122 0.023 1 6
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.103 0.023 2 6
CH3CH2O Ethoxy radical rCH 1.085   1.108 0.023 1 5
CH3CH2O Ethoxy radical rCH 1.086   1.109 0.023 1 4
C4H6 Cyclobutene rCH 1.083   1.106 0.023 1 5
C2H5N Aziridine rCH 1.083   1.106 0.023 3 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.422 0.024 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.538 0.024 3 9
C3H7SH 1-Propanethiol rCH 1.090   1.114 0.024 8 10
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.109 0.025 2 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.120 0.025 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.538 0.025 9 10
C2H2 Acetylene rCH 1.063   1.088 0.025 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.125 0.025 3 8
CH2CHF Ethene, fluoro- rCH 1.077   1.102 0.025 2 5
CH2CHCl Ethene, chloro- rCH 1.079   1.104 0.025 2 5
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.362 0.025 1 2
C4H10O Ethoxy ethane rCH 1.100   1.125 0.025 2 6
CH3NH2 methyl amine rCH 1.093 ±0.000 1.118 0.025 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.116 0.025 2 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.577 0.026 9 12
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.363 0.026 3 5
CH3CH2CHO Propanal rCH 1.115   1.141 0.026 3 10
BH Boron monohydride rBH 1.232   1.258 0.026 1 2
CH3CHO Acetaldehyde rCH 1.114   1.140 0.026 1 4
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.128 0.026 1 6
CH2NN diazomethane rCH 1.075   1.101 0.026 1 4
CH3CCH propyne rCH 1.060   1.086 0.026 3 4
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.104 0.026 3 8
CH3NO3 Methyl nitrate rCH 1.088   1.115 0.027 5 6
CH3OCHO methyl formate rCH 1.086   1.113 0.027 1 5
CH3CH2Cl Ethyl chloride rCH 1.086   1.113 0.027 2 7
C4H5NO 3-Methylisoxazole rCC 1.514   1.541 0.027 1 8
CH3NHCH3 Dimethylamine rCH 1.084   1.111 0.027 3 9
C2H3 vinyl rCH 1.085   1.113 0.028 2 4
C3H4 cyclopropene rCH 1.072   1.100 0.028 2 4
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.114 0.028 1 5
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.705 0.028 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.125 0.029 1 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.091 0.029 4 5
C5H8 Cyclopentene rCC 1.518   1.547 0.029 2 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.114 0.029 2 4
C3H3NO Oxazole rCH 1.075 ±0.001 1.104 0.029 4 7
B2H6 Diborane rBH 1.320   1.350 0.030 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.561 0.031 1 3
C6H5OH phenol rCH 1.076   1.107 0.031 3 10
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.139 0.031 1 5
CH3OCHO methyl formate rCH 1.101   1.132 0.031 3 8
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.111 0.031 1 9
C3H3NO Oxazole rCH 1.073 ±0.001 1.105 0.031 5 8
N(CH3)3 Trimethylamine rCH 1.088   1.119 0.031 2 5
BO boron monoxide rB=O 1.205   1.236 0.032 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.118 0.032 3 5
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.537 0.032 1 5
CH3CHS Thioacetaldehyde rCH 1.089   1.121 0.032 1 4
C4H4N2 Succinonitrile rCC 1.561   1.593 0.032 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.123 0.032 1 2
C4H6O Cyclobutanone rCC 1.556   1.588 0.032 3 5
C4H4N2 1,3-Diazine rCH 1.082   1.115 0.033 2 8
C4H4N2 1,3-Diazine rCH 1.079   1.112 0.033 3 9
C5H5N Pyridine rC:C 1.390   1.423 0.033 3 5
C4H5N (E)-2-Butenenitrile rCC 1.432   1.465 0.033 8 10
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.530 0.033 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.108 0.033 2 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.598 0.033 3 4
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.410 0.033 5 7
C2 Carbon diatomic rC=C 1.243   1.276 0.033 1 2
C10H8 naphthalene rC:C 1.410   1.443 0.033 2 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.129 0.034 1 4
C3H7N Cyclopropylamine rCH 1.080   1.115 0.035 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.566 0.035 1 2
FO Oxygen monofluoride rFO 1.354   1.389 0.035 1 2
C5H9N Pentanenitrile rCC 1.478   1.513 0.035 4 6
Li2 Lithium diatomic rLiLi 2.673   2.709 0.036 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.125 0.037 2 7
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.555 0.037 3 7
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.545 0.037 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.119 0.037 1 4
C6H5OH phenol rC:C 1.398   1.436 0.038 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.128 0.038 1 4
F2O Difluorine monoxide rFO 1.405   1.443 0.038 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.562 0.038 1 3
C4H6 Cyclobutene rCC 1.517   1.555 0.038 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.843 0.039 8 9
CH2CHCH2CH3 1-Butene rCC 1.536   1.576 0.040 1 2
C3H5 Allyl radical rCH 1.069   1.109 0.040 1 2
CH3CH2OH Ethanol rCH 1.086   1.126 0.040 2 8
BN boron nitride rB=N 1.325   1.365 0.040 1 2
HS Mercapto radical rSH 1.341   1.382 0.041 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.218 0.041 1 2
CH2NN diazomethane rC=N 1.300   1.341 0.041 1 2
BF3 Borane, trifluoro- rBF 1.307   1.349 0.042 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.512 0.042 1 5
CH3CH2CHO Propanal rCC 1.523   1.565 0.042 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.071 0.042 1 2
C3H6 Cyclopropane rCC 1.501   1.543 0.042 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.393 0.043 1 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.510 0.043 1 2
C2H Ethynyl radical rCH 1.047   1.089 0.043 1 3
C4H4N2 Pyridazine rCH 1.064   1.107 0.043 1 5
C5H8 Ethenylcyclopropane rCC 1.475   1.518 0.043 1 2
PS phosphorus sulfide rP=S 1.900   1.943 0.043 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.575 0.044 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.572 0.044 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.554 0.044 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.574 0.045 7 10
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.559 0.045 1 4
C4H4N2 Succinonitrile rCC 1.465   1.511 0.046 1 3
C3H6O Propylene oxide rCC 1.513   1.560 0.047 2 6
LiOH lithium hydroxide rOH 0.969   1.017 0.048 1 3
C3O2 Carbon suboxide rC=C 1.251   1.300 0.049 1 2
PN Phosphorus mononitride rP#N 1.491   1.541 0.050 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.180 0.050 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.525 0.050 3 4
C5H10 2-Pentene, (Z)- rCH 1.058   1.109 0.051 12 13
HS+ sulfur monohydride cation rSH 1.374   1.426 0.052 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.542 0.052 8 14
HS- mercapto anion rSH 1.343   1.395 0.052 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.856 0.052 5 8
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.603 0.052 3 6
C4H10O Ethoxy ethane rCC 1.517   1.569 0.052 2 4
C4H6 Methylenecyclopropane rCC 1.457   1.509 0.052 2 5
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.273 0.054 1 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.547 0.054 2 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.424 0.054 1 5
C5H8 Spiropentane rCC 1.470   1.525 0.055 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.563 0.056 1 2
CN Cyano radical rC#N 1.172   1.230 0.058 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.574 0.058 10 13
CH3COCl Acetyl Chloride rCC 1.506   1.565 0.059 1 2
SiF silicon monofluoride rSiF 1.604   1.664 0.059 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.246 0.059 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.389 0.060 1 7
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.486 0.060 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.079 0.060 2 6
C4H4N2 1,3-Diazine rC:N 1.350   1.411 0.061 3 5
ClCN chlorocyanogen rC#N 1.161   1.222 0.061 2 3
C3H8O2 1,3-Propanediol rOH 0.980   1.041 0.061 6 8
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.228 0.062 2 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.532 0.062 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.230 0.064 1 2
CCl2O Phosgene rC=O 1.177   1.241 0.065 1 2
C6H5OH phenol rCO 1.364   1.429 0.065 1 7
MgOH magnesium hydroxide rMgO 1.767   1.833 0.066 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.551 0.067 4 11
C3H3NO Oxazole rCO 1.357 ±0.003 1.425 0.068 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.292 0.068 1 2
NF nitrogen fluoride rNF 1.317   1.386 0.069 1 2
NH2CONH2 Urea rNH 0.998   1.067 0.069 4 8
C2H2O2 Ethanedial rCC 1.526   1.596 0.070 1 2
CF Fluoromethylidyne rCF 1.276   1.347 0.071 1 2
CH3OCHO methyl formate rCO 1.437   1.508 0.071 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.122 0.072 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.543 0.072 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.264 0.072 2 4
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.389 0.073 1 3
OCSe Carbonyl selenide rC=O 1.159   1.232 0.073 1 2
CH2CO Ketene rC=O 1.162   1.236 0.074 2 3
CH3ONO Methyl nitrite rCO 1.437   1.511 0.074 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.490 0.075 3 4
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.490 0.075 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.585 0.075 2 3
CH3CH2CHO Propanal rCC 1.509   1.585 0.076 2 3
C4H6O Cyclobutanone rCC 1.527   1.603 0.076 2 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.666 0.076 1 2
HNCO Isocyanic acid rC=O 1.164   1.240 0.077 3 4
HO2 Hydroperoxy radical rOO 1.331   1.408 0.077 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.206 0.077 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.730 0.078 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.501 0.079 5 14
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.354 0.080 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.354 0.080 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.491 0.080 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.497 0.081 1 5
C2H5F fluoroethane rCC 1.505 ±0.007 1.586 0.081 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.871 0.081 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.117 0.084 1 4
HClO4 perchloric acid rOH 0.980   1.064 0.084 3 6
C4H10O Ethoxy ethane rCO 1.411   1.495 0.084 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.413 0.085 2 6
H2O Water rOH 0.958 ±0.000 1.044 0.087 1 2
S2 Sulfur diatomic rS=S 1.889   1.977 0.088 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.496 0.089 2 3
SF Monosulfur monofluoride rSF 1.599   1.689 0.090 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 1.022 0.092 2 3
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.440 0.092 1 2
HO2 Hydroperoxy radical rOH 0.971   1.064 0.093 1 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.648 0.094 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.556 0.094 1 2
HOBr Hypobromous acid rOH 0.961   1.055 0.094 1 2
C3O2 Carbon suboxide rC=O 1.146   1.240 0.094 2 4
NH Imidogen rNH 1.036   1.131 0.095 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.115 0.095 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 1.013 0.095 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 1.012 0.095 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.401 0.096 2 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.449 0.096 5 10
HOBr Hypobromous acid rBrO 1.834   1.930 0.096 2 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.355 0.097 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.809 0.097 2 6
C5H8O Cyclopentanone rCC 1.504   1.601 0.097 2 3
OH Hydroxyl radical rOH 0.970   1.068 0.098 1 2
PO Phosphorus monoxide rP=O 1.476   1.576 0.100 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.820 0.100 2 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.392 0.100 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.489 0.101 1 4
N2 Nitrogen diatomic rN#N 1.098   1.199 0.102 1 2
CH2NN diazomethane rN=N 1.139   1.241 0.102 2 3
CaH Calcium monohydride rCaH 2.003 ±0.000 2.104 0.102 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.495 0.102 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.320 0.103 2 5
O2 Oxygen diatomic rO=O 1.208   1.314 0.106 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.883 0.108 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.291 0.109 6 7
N3 azide radical rNN 1.181   1.291 0.110 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.225 0.110 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.264 0.111 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.608 0.111 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.090 0.114 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.554 0.114 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.939 0.114 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.615 0.115 1 2
MgOH magnesium hydroxide rOH 0.940   1.057 0.117 1 3
CH3OCHO methyl formate rCO 1.334   1.452 0.118 2 3
ClCN chlorocyanogen rCCl 1.629   1.750 0.121 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.325 0.123 2 4
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.735 0.124 1 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.266 0.124 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.922 0.124 1 4
PCl5 Phosphorus pentachloride rPCl 2.124   2.249 0.125 1 5
PO- phosphorus monoxide anion rOP 1.540   1.665 0.125 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.674 0.128 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.443 0.128 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.708 0.131 1 5
CCl2O Phosgene rCCl 1.737   1.871 0.135 2 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.782 0.136 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.730 0.137 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.153 0.140 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.770 0.142 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.905 0.142 1 3
SCl sulfur monochloride rSCl 1.975   2.119 0.144 1 2
SO Sulfur monoxide rS=O 1.481   1.626 0.145 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.325 0.145 1 3
CH3ONO Methyl nitrite rNO 1.398   1.544 0.146 2 6
HOCl hypochlorous acid rClO 1.691   1.837 0.146 1 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.593 0.150 1 2
SSO Disulfur monoxide rS=S 1.884   2.037 0.152 2 3
SO+ sulfur monoxide cation rO=S 1.424   1.577 0.153 1 2
BrO Bromine monoxide rOBr 1.718   1.871 0.154 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.761 0.154 1 2
NO+ nitric oxide cation rN=O 1.066   1.222 0.157 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.921 0.159 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.149 0.161 1 2
HNO3 Nitric acid rNO 1.406   1.568 0.162 1 2
O2+ diatomic oxygen cation rOO 1.116   1.280 0.164 1 2
CaCl calcium monochloride rClCa 2.437   2.605 0.168 1 2
CCl2 dichloromethylene rCCl 1.711   1.881 0.170 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.706 0.172 1 2
OH- hydroxide anion rOH 0.964   1.146 0.182 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.243 0.185 1 3
PCl5 Phosphorus pentachloride rPCl 2.020   2.206 0.186 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.785 0.189 1 2
SSO Disulfur monoxide rS=O 1.456   1.650 0.193 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.599 0.197 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.793 0.197 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.613 0.201 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.819 0.208 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.639 0.208 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.797 0.212 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.968 0.221 1 3
CaC Calcium monocarbide rC#Ca 2.302   2.527 0.226 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.123 0.231 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.315 0.234 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.949 0.235 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.782 0.237 1 4
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.206 0.239 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.280 0.240 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.964 0.251 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.806 0.267 1 5
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 2.074 0.297 1 4
CaO Calcium monoxide rOCa 1.822   2.144 0.321 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.823 0.409 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 2.016 0.413 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.830 0.426 1 4
ClFO3 Perchloryl fluoride rCl=O 1.400   1.827 0.427 2 3
ClFO3 Perchloryl fluoride rFCl 1.598   2.059 0.461 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 2.205 0.564 1 3
448 molecules.