National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at HF/CEP-121G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.351 -0.116 1 2
F2 Fluorine diatomic rFF 1.412   1.342 -0.070 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.451 -0.065 4 5
CH3ONO Methyl nitrite rNO 1.398   1.335 -0.063 2 6
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.183 -0.063 1 2
HNO3 Nitric acid rNO 1.406   1.344 -0.062 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.341 -0.061 1 4
F2O Difluorine monoxide rFO 1.405   1.350 -0.055 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.078 -0.052 2 7
LiF lithium fluoride rLiF 1.564 ±0.000 1.522 -0.042 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.518 -0.042 3 5
C5H10 2-Pentene, (E)- rCC 1.576   1.534 -0.042 11 15
C6H5OCH3 Anisole rCO 1.399   1.358 -0.041 1 7
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.338 -0.039 5 7
C2H2O2 Ethanedial rCH 1.132   1.094 -0.038 1 3
BeO beryllium oxide rBe=O 1.331   1.293 -0.038 1 2
LiO lithium oxide rLiO 1.688   1.650 -0.038 1 2
LiOH lithium hydroxide rLiO 1.582   1.544 -0.038 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.405 -0.035 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.947 -0.033 6 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.079 -0.033 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.504 -0.032 1 5
O2+ diatomic oxygen cation rOO 1.116   1.085 -0.032 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.895 -0.031 1 2
LiOH lithium hydroxide rOH 0.969   0.939 -0.030 1 3
C7H16 heptane rCH 1.121 ±0.007 1.091 -0.030 1 8
N2O3 Dinitrogen trioxide rN=O 1.217   1.187 -0.030 2 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.339 -0.029 1 2
BN boron nitride rB=N 1.325   1.296 -0.029 1 2
O2 Oxygen diatomic rO=O 1.208   1.179 -0.028 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.084 -0.027 3 4
CH3CH2CH2CH3 Butane rCH 1.117   1.090 -0.027 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.089 -0.026 2 6
C6H5OCH3 Anisole rCO 1.433   1.407 -0.026 7 8
HClO4 perchloric acid rOCl 1.641 ±0.002 1.616 -0.025 1 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.800 -0.025 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.688 -0.025 1 4
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.304 -0.025 1 7
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.079 -0.025 1 7
ClCN chlorocyanogen rC#N 1.161   1.136 -0.024 2 3
FO Oxygen monofluoride rFO 1.354   1.330 -0.024 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.400 -0.024 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.196 -0.023 1 4
CH3COCl Acetyl Chloride rCH 1.105   1.082 -0.023 2 5
N(CH3)3 Trimethylamine rCH 1.109   1.086 -0.023 2 8
C4H4N2 1,3-Diazine rC:N 1.350   1.327 -0.023 3 5
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.328 -0.022 1 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.410 -0.022 4 6
HClO4 perchloric acid rHO 0.980   0.959 -0.021 3 6
C5H10 2-Pentene, (Z)- rCC 1.561   1.540 -0.021 1 5
C5H8 Ethenylcyclopropane rCH 1.099   1.079 -0.020 1 6
NO+ nitric oxide cation rN=O 1.066   1.045 -0.020 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.350 -0.020 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.494 -0.020 3 9
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.583 -0.020 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.368 -0.020 1 4
CH2NN diazomethane rN=N 1.139   1.119 -0.020 2 3
CH3ONO Methyl nitrite rCH 1.102   1.083 -0.019 1 4
HS+ sulfur monohydride cation rHS 1.374   1.355 -0.019 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.136 -0.018 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.327 -0.018 1 2
CH3CH2CHO Propanal rCH 1.103   1.085 -0.018 1 6
HO2 Hydroperoxy radical rOH 0.971   0.953 -0.017 1 3
P2 Phosphorus diatomic rP#P 1.893   1.876 -0.017 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.185 -0.017 2 4
C4H4N2 Succinonitrile rCC 1.561   1.544 -0.017 1 2
N2 Nitrogen diatomic rN#N 1.098   1.081 -0.016 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.494 -0.016 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.329 -0.016 2 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.382 -0.016 1 3
CH2CHCl Ethene, chloro- rCH 1.090   1.074 -0.016 1 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.333 -0.016 1 2
CH2NH Methanimine rCH 1.103   1.087 -0.016 1 3
CH3CH2CHO Propanal rCH 1.115   1.100 -0.015 3 10
CH3CHO Acetaldehyde rCH 1.114   1.099 -0.015 1 4
HOCl hypochlorous acid rClO 1.691   1.676 -0.015 1 3
BO boron monoxide rB=O 1.205   1.190 -0.015 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.172 -0.015 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.003 -0.015 2 6
C6H6 Fulvene rC=C 1.355 ±0.004 1.340 -0.015 3 5
CH3NO3 Methyl nitrate rCH 1.095   1.080 -0.015 5 8
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.460 -0.015 3 4
C4H10O Methyl propyl ether rCH 1.107   1.092 -0.015 10 11
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.504 -0.014 3 7
CH3CH2CHO Propanal rCH 1.105   1.091 -0.014 2 8
B2H6 Diborane rBH 1.200   1.186 -0.014 1 5
C5H12O Butane, 1-methoxy- rCO 1.415   1.401 -0.014 3 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.483 -0.014 1 2
Si2 Silicon diatomic rSiSi 2.246   2.232 -0.014 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.163 -0.014 1 2
C8H8 cubane rCH 1.097   1.083 -0.014 1 9
HO2 Hydroperoxy radical rOO 1.331   1.317 -0.014 1 2
CH3OCHO methyl formate rCH 1.101   1.088 -0.013 3 8
CH2CO Ketene rC=O 1.162   1.149 -0.013 2 3
C6H8 1,3-Cyclohexadiene rCH 1.100   1.087 -0.013 5 11
C2H2 Acetylene rC#C 1.203   1.190 -0.013 1 2
CCl2O Phosgene rC=O 1.177   1.164 -0.013 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.500 -0.013 9 10
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.103 -0.013 1 2
C4H10O Methyl propyl ether rCO 1.413   1.401 -0.012 1 9
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.304 -0.012 1 3
C4H4N2 1,3-Diazine rCH 1.087   1.075 -0.012 1 7
CH2PH H2CPH rCH 1.090 ±0.015 1.078 -0.012 1 3
HNCO Isocyanic acid rC=O 1.164   1.152 -0.012 3 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.078 -0.012 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.117 -0.012 1 2
DO Hydroxyl-d rDO 0.970   0.958 -0.011 1 2
OH Hydroxyl radical rOH 0.970   0.958 -0.011 1 2
CH3NC methyl isocyanide rCH 1.094   1.083 -0.011 1 4
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.461 -0.011 6 8
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.906 -0.011 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.079 -0.011 1 7
CH3NHCH3 Dimethylamine rCH 1.098   1.087 -0.011 3 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.086 -0.011 5 6
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.076 -0.011 11 12
CH3CCH propyne rCH 1.096   1.085 -0.011 1 5
CH3ONO Methyl nitrite rN=O 1.182   1.171 -0.011 6 7
CH2PH H2CPH rCH 1.090 ±0.015 1.079 -0.011 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.089 -0.011 3 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.906 -0.011 1 2
H2O Water rOH 0.958 ±0.000 0.947 -0.010 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.098 -0.010 1 5
C6H12 Cyclohexane rCH 1.101   1.091 -0.010 1 7
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.156 -0.010 2 3
BeS beryllium sulfide rBe=S 1.742   1.731 -0.010 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.080 -0.010 1 2
CH3ONO Methyl nitrite rCH 1.090   1.080 -0.010 1 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.085 -0.010 2 6
D2 Deuterium diatomic rDD 0.742   0.732 -0.010 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.085 -0.010 1 4
H2 Hydrogen diatomic rHH 0.741   0.732 -0.010 1 2
HD Deuterium hydride rDH 0.741   0.732 -0.010 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.541 -0.010 9 12
NH Imidogen rNH 1.036   1.026 -0.010 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.401 -0.010 1 2
CH2 Methylene rCH 1.085   1.075 -0.010 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.182 -0.010 2 4
C3H4N2 1H-Pyrazole rCH 1.083   1.074 -0.009 5 6
C3H4N2 1H-Pyrazole rCH 1.082   1.073 -0.009 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.305 -0.009 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.079 -0.009 2 3
CH3CHS Thioacetaldehyde rCH 1.098   1.089 -0.009 2 6
CH2CO Ketene rCH 1.083   1.073 -0.009 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.091 -0.009 1 11
CH3OCHO methyl formate rCO 1.334   1.325 -0.009 2 3
CH3CH2CHO Propanal rCH 1.096   1.087 -0.009 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.077 -0.009 3 7
CH Methylidyne rCH 1.120   1.111 -0.009 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.072 -0.008 3 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.216 -0.008 1 2
C5H5N Pyridine rC:C 1.400   1.392 -0.008 2 5
SSO Disulfur monoxide rS=O 1.456   1.448 -0.008 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.082 -0.008 2 5
CH3NO3 Methyl nitrate rCH 1.088   1.080 -0.008 5 6
C4H10O Methyl propyl ether rCH 1.093   1.085 -0.008 5 6
C4H10O Methyl propyl ether rCH 1.099   1.091 -0.008 1 2
CS carbon monosulfide rC#S 1.535   1.527 -0.008 1 2
C4H10O Ethoxy ethane rCH 1.100   1.092 -0.008 2 6
PO Phosphorus monoxide rP=O 1.476   1.468 -0.008 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.091 -0.008 2 6
CH3CH2SH ethanethiol rCH 1.095   1.087 -0.008 1 4
CH3OCHO methyl formate rCO 1.437   1.429 -0.008 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.506 -0.007 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.524 -0.007 1 2
CH2NN diazomethane rC=N 1.300   1.293 -0.007 1 2
C3H8 Propane rCH 1.096   1.089 -0.007 1 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.173 -0.007 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.075 -0.007 1 4
C4H6 Cyclobutene rCH 1.094   1.087 -0.007 3 7
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.079 -0.007 3 8
C4H10O Propane, 2-methoxy- rCH 1.095   1.088 -0.007 1 2
CN Cyano radical rC#N 1.172   1.166 -0.006 1 2
C4H8 cyclobutane rCH 1.093   1.087 -0.006 1 5
CH3CH2SH ethanethiol rCH 1.090   1.084 -0.006 2 7
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.078 -0.006 2 6
BH Boron monohydride rBH 1.232   1.226 -0.006 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.331 -0.006 1 2
C4H10O Methyl propyl ether rCH 1.094   1.088 -0.006 13 14
OH- hydroxide anion rOH 0.964   0.958 -0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.086 -0.006 1 3
CH3CH2SH ethanethiol rCH 1.092   1.086 -0.006 1 5
CH3ONO Methyl nitrite rCO 1.437   1.431 -0.006 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.474 -0.006 1 2
MgO magnesium oxide rMgO 1.749   1.743 -0.006 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.084 -0.006 8 10
CH3NH2 methyl amine rCN 1.471 ±0.003 1.465 -0.006 1 2
C2H5N Aziridine rCH 1.083   1.078 -0.005 3 5
CH3OCHO methyl formate rCH 1.086   1.081 -0.005 1 5
C6H5OH phenol rCH 1.082   1.077 -0.005 4 11
C4H10O Ethoxy ethane rCO 1.411   1.406 -0.005 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.081 -0.005 2 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.085 -0.005 9 11
NF nitrogen fluoride rNF 1.317   1.312 -0.005 1 2
BeF Beryllium monofluoride rBeF 1.361   1.356 -0.005 1 2
BF3 Borane, trifluoro- rBF 1.307   1.302 -0.005 1 2
C3H6 Cyclopropane rCH 1.083   1.078 -0.005 1 4
CH3CHS Thioacetaldehyde rCH 1.089   1.084 -0.005 1 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.332 -0.005 3 5
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.438 -0.005 1 2
C6H5OH phenol rC:C 1.398   1.393 -0.005 1 2
C6H5OH phenol rCH 1.084   1.079 -0.005 2 9
C4H4N2 1,3-Diazine rCH 1.082   1.077 -0.005 2 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.501 -0.005 1 5
C4H8 cyclobutane rCH 1.091   1.086 -0.005 1 6
Cl2+ chlorine diatomic cation rClCl 1.892   1.887 -0.005 1 2
C4H6 Cyclobutene rCH 1.083   1.078 -0.005 1 5
C2H5N Aziridine rCH 1.084   1.079 -0.005 3 6
C6H12 Cyclohexane rCH 1.093   1.089 -0.004 1 13
C6H6 Fulvene rCH 1.080 ±0.005 1.076 -0.004 5 11
C3H7SH 1-Propanethiol rCH 1.092   1.088 -0.004 5 7
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.581 -0.004 1 3
PO2 Phosphorus dioxide rP=O 1.467   1.462 -0.004 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.085 -0.004 9 10
C4H10O Ethoxy ethane rCH 1.092   1.088 -0.004 4 10
C2H5F fluoroethane rCH 1.090 ±0.007 1.086 -0.004 2 7
CH2NN diazomethane rHC 1.075   1.071 -0.004 1 4
C3H4O Cyclopropanone rCC 1.575   1.571 -0.004 3 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.412 -0.004 1 5
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.301 -0.004 2 4
N2O3 Dinitrogen trioxide rN=O 1.142   1.138 -0.004 1 3
C5H10 2-Pentene, (Z)- rCH 1.092   1.088 -0.004 1 2
C4H10O Ethoxy ethane rCH 1.090   1.086 -0.004 4 12
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.088 -0.004 3 9
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.526 -0.004 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.263 -0.004 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.594 -0.004 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.418 -0.004 5 14
C4H10O Methyl propyl ether rCH 1.091   1.088 -0.003 5 8
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.593 -0.003 1 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.088 -0.003 2 6
CH3CHO Acetaldehyde rCH 1.086   1.083 -0.003 2 5
C6H6 Fulvene rCH 1.078 ±0.005 1.075 -0.003 3 9
C2H2 Acetylene rCH 1.063   1.060 -0.003 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.795 -0.003 1 4
SSO Disulfur monoxide rS=S 1.884   1.881 -0.003 2 3
C3H4 cyclopropene rCH 1.088   1.085 -0.003 1 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.060 -0.003 4 5
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 5
CH2CHCl Ethene, chloro- rCH 1.079   1.076 -0.003 2 5
MgOH magnesium hydroxide rOH 0.940   0.937 -0.003 1 3
C2H3 vinyl rCH 1.085   1.083 -0.002 2 4
C4H4N2 1,3-Diazine rC:N 1.328   1.326 -0.002 2 6
CH3CH2Cl Ethyl chloride rCH 1.090   1.088 -0.002 1 3
H2CS Thioformaldehyde rC=S 1.611   1.609 -0.002 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.927 -0.002 1 2
C3O2 Carbon suboxide rC=O 1.146   1.144 -0.002 2 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.084 -0.001 2 4
C4H10O Methyl propyl ether rCO 1.408   1.407 -0.001 9 10
CF Fluoromethylidyne rCF 1.276   1.275 -0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.086 -0.001 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.079 -0.001 2 6
CH3CCH propyne rCH 1.060   1.059 -0.001 3 4
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.085 -0.001 3 5
C6H5OH phenol rCO 1.364   1.363 -0.001 1 7
CH2CHF Ethene, fluoro- rCH 1.077   1.076 -0.001 2 5
C4H4N2 1,3-Diazine rCH 1.079   1.078 -0.001 3 9
C3H4 cyclopropene rCH 1.072   1.071 -0.001 2 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.092 -0.000 1 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.539 0.000 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.087 0.000 1 2
BH3 boron trihydride rBH 1.190   1.191 0.001 1 2
MgOH magnesium hydroxide rMgO 1.767   1.768 0.001 1 2
NH2CONH2 Urea rNH 0.998   0.999 0.001 4 8
S2 Sulfur diatomic rS=S 1.889   1.890 0.001 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.566 0.001 3 4
HS Mercapto radical rSH 1.341   1.342 0.001 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.546 0.001 1 4
C3H6O Propylene oxide rCC 1.513   1.514 0.001 2 6
DS Mercapto-d rSD 1.341   1.342 0.001 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.081 0.001 1 9
C6H5OH phenol rCH 1.076   1.077 0.001 3 10
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.276 0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.276 0.002 1 2
C5H8 Cyclopentene rCC 1.518   1.520 0.002 2 4
CH3NHCH3 Dimethylamine rCH 1.084   1.086 0.002 3 9
C2H Ethynyl radical rC#C 1.217   1.219 0.002 1 2
BS boron sulfide rBS 1.609   1.612 0.002 1 2
AlS Aluminum sulfide rAlS 2.029   2.032 0.003 1 2
C3H7N Cyclopropylamine rCH 1.080   1.083 0.003 1 2
P2H4 H2PPH2 rPH 1.417   1.420 0.003 1 3
PO- phosphorus monoxide anion rOP 1.540   1.543 0.003 1 2
C7H16 heptane rCC 1.534   1.537 0.003 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.650 0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.540 0.004 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.468 0.004 1 2
C5H5N Pyridine rC:C 1.390   1.394 0.004 3 5
C3H3NO Oxazole rCO 1.357   1.362 0.004 1 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.516 0.004 2 5
SF Monosulfur monofluoride rSF 1.599   1.604 0.005 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.529 0.005 1 3
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.769 0.005 1 3
C4H10O Methyl propyl ether rCH 1.086   1.091 0.005 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.026 0.005 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.551 0.005 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.557 0.006 3 6
C4H10O Methyl propyl ether rCC 1.530   1.536 0.006 5 13
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.514 0.006 2 6
C3H7SH 1-Propanethiol rCC 1.529   1.535 0.006 7 10
CH3CH2CH2CH3 Butane rCC 1.531   1.537 0.006 1 2
P2H4 H2PPH2 rPH 1.414   1.420 0.006 1 4
C4H6O Cyclobutanone rCC 1.556   1.562 0.006 3 5
SiH3Cl chlorosilane rSiH 1.475   1.481 0.006 1 3
B2H6 Diborane rBH 1.320   1.326 0.006 1 3
C5H9N Pentanenitrile rCC 1.478   1.484 0.006 4 6
SiH3F monofluorosilane rSiH 1.476   1.483 0.006 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.584 0.007 1 5
SiF4 Silicon tetrafluoride rSiF 1.554   1.561 0.007 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.420 0.007 1 2
C2H2O2 Ethanedial rCC 1.526   1.533 0.007 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.434 0.008 1 2
PH phosphorus monohydride rPH 1.422   1.430 0.008 1 2
BeH beryllium monohydride rBeH 1.343   1.350 0.008 1 2
C4H10O Ethoxy ethane rCC 1.517   1.525 0.008 2 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.536 0.008 1 3
CH3COCl Acetyl Chloride rCC 1.506   1.515 0.009 1 2
C2 Carbon diatomic rC=C 1.243   1.251 0.009 1 2
CH3CH2CHO Propanal rCC 1.509   1.518 0.009 2 3
SiH4 Silane rSiH 1.480 ±0.000 1.488 0.009 1 2
C4H6 Cyclobutene rCC 1.517   1.526 0.009 1 3
C3H6 Cyclopropane rCC 1.501   1.510 0.009 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.335 0.009 1 2
CH3CH2CHO Propanal rCC 1.523   1.532 0.009 1 2
MgS magnesium sulfide rMgS 2.143   2.151 0.009 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.391 0.009 1 4
N(CH3)3 Trimethylamine rCH 1.088   1.097 0.009 2 5
PF5 Phosphorus pentafluoride rPF 1.534   1.544 0.010 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.524 0.010 1 4
C4H6O Cyclobutanone rCC 1.527   1.537 0.010 2 3
CCl2O Phosgene rCCl 1.737   1.747 0.010 2 3
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.456 0.011 7 8
Cl2 Chlorine diatomic rClCl 1.988   1.998 0.011 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.515 0.011 1 2
C3H5 Allyl radical rCH 1.069   1.080 0.011 1 2
C4H10O Methyl propyl ether rCC 1.516   1.528 0.012 10 13
SiH Silylidyne rSiH 1.520   1.532 0.012 1 2
C4H4N2 Pyridazine rCH 1.064   1.076 0.012 1 5
C6H6 Fulvene rCC 1.476 ±0.008 1.489 0.013 5 6
CCl2 dichloromethylene rCCl 1.711   1.724 0.013 1 2
SiH3F monofluorosilane rSiF 1.595   1.607 0.013 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.529 0.013 10 13
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.668 0.013 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.803 0.013 1 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.726 0.014 2 6
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.791 0.014 1 4
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.429 0.015 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.363 0.015 1 2
C2H Ethynyl radical rCH 1.047   1.062 0.015 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.605 0.015 1 2
C5H8 Spiropentane rCC 1.470   1.485 0.015 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.486 0.016 1 3
C10H8 naphthalene rC:C 1.410   1.426 0.016 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.820 0.016 8 9
C4H6 Methylenecyclopropane rCC 1.457   1.473 0.016 2 5
C2H5F fluoroethane rCC 1.505 ±0.007 1.521 0.016 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.669 0.017 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.492 0.017 1 2
C4H4N2 Succinonitrile rCC 1.465   1.483 0.018 1 3
CHClCCl2 Trichloroethylene rCCl 1.720   1.738 0.018 2 5
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.488 0.018 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.525 0.018 1 2
SiF silicon monofluoride rSiF 1.604   1.623 0.018 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.371 0.018 5 10
AlH aluminum monohydride rAlH 1.648   1.666 0.018 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.781 0.019 1 3
C6H8 1,3-Cyclohexadiene rCC 1.466   1.485 0.019 2 3
BCl boron monochloride rBCl 1.719 ±0.000 1.738 0.019 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.519 0.019 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.451 0.020 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.514 0.021 2 3
BeCl beryllium monochloride rBeCl 1.797   1.818 0.021 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.768 0.021 1 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.491 0.021 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.453 0.021 8 10
C3O2 Carbon suboxide rC=C 1.251   1.273 0.022 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.422 0.022 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.827 0.023 5 8
MgH magnesium monohydride rMgH 1.730   1.752 0.023 1 2
ClCN chlorocyanogen rCCl 1.629   1.652 0.023 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.487 0.024 2 3
PF phosphorus monofluoride rFP 1.593   1.616 0.024 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.082 0.024 12 13
C5H10 2-Pentene, (Z)- rCC 1.490   1.515 0.025 8 14
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.901 0.026 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.389 0.028 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.050 0.030 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.626 0.030 1 2
AlC Aluminum carbide rC=Al 1.955   1.986 0.031 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.052 0.032 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.065 0.032 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.083 0.032 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.518 0.034 4 11
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.438 0.034 1 4
PCl5 Phosphorus pentachloride rPCl 2.124   2.159 0.035 1 5
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.532 0.035 1 2
MgCl magnesium monochloride rMgCl 2.199   2.235 0.036 1 2
SCl sulfur monochloride rSCl 1.975   2.013 0.038 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.169 0.039 1 2
CCl carbon monochloride rCCl 1.649   1.692 0.043 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.107 0.045 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.661 0.049 1 3
PCl phosphorus chloride rPCl 2.018   2.068 0.050 1 2
AlN Aluminum nitride rN#Al 1.786   1.841 0.055 1 2
B2 Boron diatomic rBB 1.590   1.645 0.055 1 2
SiC silicon monocarbide rC-Si 1.722   1.782 0.060 1 2
CP Carbon monophosphide rC#P 1.562   1.633 0.071 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.150 0.072 1 2
PS phosphorus sulfide rP=S 1.900   1.980 0.080 1 2
AlO Aluminum monoxide rAlO 1.618   1.704 0.086 1 2
Li2 Lithium diatomic rLiLi 2.673   2.790 0.117 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.296 0.256 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.401 0.314 1 2
C3H3NO Oxazole rCH 1.075   1.392 0.317 3 4
413 molecules.