National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2/SDD

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.106 -0.424 5 13
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.438 -0.092 1 2
PO Phosphorus monoxide rP=O 1.476   1.419 -0.057 1 2
LiO lithium oxide rLiO 1.688   1.640 -0.048 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.094 -0.036 2 7
C2H2O2 Ethanedial rCH 1.132   1.107 -0.025 1 3
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.101 -0.025 3 7
HeH+ Helium hydride cation rHHe 0.790   0.767 -0.023 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.134 -0.020 1 2
CN Cyano radical rC#N 1.172   1.154 -0.018 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.560 -0.016 11 15
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.097 -0.015 1 5
BeH beryllium monohydride rBeH 1.343   1.329 -0.013 1 2
C2H Ethynyl radical rC#C 1.217   1.204 -0.012 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.100 -0.011 3 4
C7H16 heptane rCH 1.121 ±0.007 1.111 -0.010 1 8
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.236 -0.010 1 2
MgO magnesium oxide rMgO 1.749   1.740 -0.009 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.107 -0.008 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.109 -0.008 1 5
NH3BF3 Amminetrifluoroboron rBN 1.673   1.666 -0.007 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.103 -0.006 2 8
C4H8O2 Ethyl acetate rCH 1.105   1.099 -0.006 1 7
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.099 -0.005 1 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.467 -0.005 6 8
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
CH3COCl Acetyl Chloride rCH 1.105   1.101 -0.004 2 5
D2 Deuterium diatomic rDD 0.742   0.738 -0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.772 -0.003 1 2
HD Deuterium hydride rDH 0.741   0.738 -0.003 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.096 -0.003 1 6
CH3OCHO methyl formate rCH 1.101   1.098 -0.003 3 8
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.477 -0.003 1 2
CH3CHO Acetaldehyde rCH 1.114   1.112 -0.002 1 4
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.324 -0.002 1 2
CH3CH2CHO Propanal rCH 1.115   1.113 -0.002 3 10
CH3ONO Methyl nitrite rCH 1.102   1.102 0.000 1 4
CH3CH2CHO Propanal rCH 1.103   1.103 0.000 1 6
CH2NH Methanimine rCH 1.103   1.103 0.000 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.115 0.000 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.090 0.000 1 4
LiOH lithium hydroxide rOH 0.969   0.970 0.001 1 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.092 0.001 1 2
C8H8 cubane rCH 1.097   1.099 0.002 1 9
C3H4N2 1H-Pyrazole rCH 1.083   1.086 0.003 5 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.003 2 6
C3H4N2 1H-Pyrazole rCH 1.082   1.085 0.003 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.983 0.003 6 8
CH2O2 Dioxirane rCH 1.090 ±0.002 1.094 0.003 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.094 0.004 1 4
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.095 0.004 3 9
CH3NO3 Methyl nitrate rCH 1.095   1.099 0.004 5 8
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.096 0.004 2 7
CH2 Methylene rCH 1.085   1.089 0.004 1 2
CH3CH2CHO Propanal rCH 1.105   1.109 0.004 2 8
CH3CH2OH Ethanol rCH 1.098   1.102 0.004 1 6
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.091 0.004 11 12
CuH Copper monohydride rCuH 1.463   1.467 0.005 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.092 0.005 1 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.100 0.005 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.103 0.005 3 7
NH4+ ammonium cation rHN 1.029 ±0.000 1.034 0.005 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.537 0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.108 0.006 1 6
CH3NC methyl isocyanide rCH 1.094   1.100 0.006 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.096 0.006 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.096 0.006 1 3
C3H4N2 1H-Pyrazole rCH 1.080   1.086 0.006 3 4
C4H5NO 3-Methylisoxazole rCC 1.514   1.520 0.006 1 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.081 0.006 2 6
CH3ONO Methyl nitrite rCH 1.090   1.096 0.006 1 3
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.094 0.006 2 3
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.512 0.006 1 5
H2CSe Selenoformaldehyde rHC 1.090   1.097 0.007 1 3
CH3CCH propyne rCH 1.096   1.103 0.007 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.104 0.007 5 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.082 0.007 4 7
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.428 0.007 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.089 0.007 1 4
CH2CO Ketene rCH 1.083   1.090 0.007 1 4
C3H3NO Oxazole rCH 1.073 ±0.001 1.081 0.007 5 8
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.107 0.007 3 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.568 0.008 3 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.103 0.008 2 6
C4H4N2 1,3-Diazine rCH 1.082   1.090 0.008 2 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.569 0.008 1 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.108 0.008 1 11
C2H2O2 Ethanedial rCC 1.526   1.534 0.008 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.093 0.008 1 2
CH3CH2CHO Propanal rCH 1.096   1.104 0.008 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.107 0.008 1 6
C2H5N Aziridine rCH 1.083   1.091 0.008 3 5
SiHCl3 Trichlorosilane rSiH 1.464   1.472 0.008 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.107 0.008 2 6
C2H2 Acetylene rCH 1.063   1.072 0.009 1 3
CH3NO nitrosomethane rCH 1.094   1.103 0.009 1 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.086 0.009 1 3
C6H12 Cyclohexane rCH 1.101   1.110 0.009 1 7
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.091 0.009 2 5
CH3CHS Thioacetaldehyde rCH 1.098   1.107 0.009 2 6
C3H4 cyclopropene rCH 1.088   1.097 0.009 1 6
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.103 0.009 4 10
SiH3F monofluorosilane rSiH 1.476   1.485 0.009 1 3
CH3OCHO methyl formate rCH 1.086   1.095 0.009 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.102 0.009 4 8
C4H6 Cyclobutene rCH 1.083   1.093 0.010 1 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.072 0.010 4 5
CH3NO3 Methyl nitrate rCH 1.088   1.098 0.010 5 6
C4H10O Ethoxy ethane rCH 1.100   1.110 0.010 2 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.105 0.010 1 2
SiH3Cl chlorosilane rSiH 1.475   1.485 0.010 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.101 0.010 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.110 0.010 3 8
C4H6 Cyclobutene rCH 1.094   1.104 0.010 3 7
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.094 0.010 1 2
C3H6 Cyclopropane rCH 1.083   1.093 0.010 1 4
CH2NN diazomethane rCH 1.075   1.085 0.010 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.102 0.010 4 11
CH3NO nitrosomethane rCH 1.092   1.103 0.011 1 5
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.107 0.011 1 5
CH3CCH propyne rCH 1.060   1.071 0.011 3 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.103 0.011 1 3
C2H5N Aziridine rCH 1.084   1.095 0.011 3 6
C3H4 cyclopropene rCH 1.072   1.083 0.011 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.101 0.011 9 11
C4H8 cyclobutane rCH 1.093   1.105 0.011 1 5
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.663 0.011 1 2
C3H8 Propane rCH 1.096   1.107 0.011 1 4
C6H6 Fulvene rCH 1.080 ±0.005 1.091 0.011 5 11
SiH2F2 difluorosilane rSiH 1.462   1.473 0.012 1 4
C6H5OH phenol rCH 1.082   1.094 0.012 4 11
C10H8 Azulene rCH 1.080   1.091 0.012 9 17
C2H5F fluoroethane rCH 1.090 ±0.007 1.102 0.012 2 7
CH3CHS Thioacetaldehyde rCH 1.090   1.102 0.012 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.101 0.012 9 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.104 0.012 1 3
BH3 boron trihydride rBH 1.190   1.202 0.012 1 2
C6H5OH phenol rCH 1.084   1.096 0.012 2 9
CH3CH2Cl Ethyl chloride rCH 1.086   1.099 0.012 2 7
HS+ sulfur monohydride cation rSH 1.374   1.387 0.012 1 2
C2H3Cl Ethene, chloro- rCH 1.079   1.091 0.012 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.099 0.013 1 5
HCCl Chloromethylene rCH 1.119 ±0.036 1.131 0.013 1 3
C4H10O Ethoxy ethane rCH 1.090   1.103 0.013 4 12
C4H8 cyclobutane rCH 1.091   1.104 0.013 1 6
C4H4N2 1,3-Diazine rCH 1.079   1.092 0.013 3 9
CH3I methyl iodide rCH 1.084 ±0.003 1.097 0.013 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.381 0.013 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.102 0.013 1 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.473 0.013 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.091 0.013 3 9
C3H7SH 1-Propanethiol rCH 1.090   1.103 0.013 8 10
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.098 0.013 2 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.559 0.013 1 2
CHONH2 formamide rNH 1.001   1.014 0.013 3 6
C10H8 Azulene rCH 1.084   1.097 0.013 4 14
C5H10 2-Pentene, (Z)- rCH 1.092   1.105 0.013 1 2
C2H3 vinyl rCH 1.085   1.098 0.013 2 4
C4H10O Ethoxy ethane rCH 1.092   1.106 0.014 4 10
SiH4 Silane rSiH 1.480 ±0.000 1.493 0.014 1 2
C2H5I Ethyl iodide rHC 1.093   1.107 0.014 2 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.550 0.014 1 5
CH2CHF Ethene, fluoro- rCH 1.077   1.091 0.014 2 5
C4H4N2 Succinonitrile rCC 1.561   1.575 0.014 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.670 0.014 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.096 0.014 1 3
C9H8 Indene rCC 1.415 ±0.170 1.429 0.014 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.105 0.014 2 6
CH4 Methane rCH 1.087 ±0.001 1.101 0.014 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.106 0.014 3 9
C3H6O Propylene oxide rCC 1.513   1.527 0.014 2 6
SbH3 Stibine rSbH 1.700 ±0.000 1.715 0.015 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.107 0.015 5 7
C6H12 Cyclohexane rCH 1.093   1.108 0.015 1 13
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.107 0.015 3 6
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.071 0.015 6 7
CH3CHO Acetaldehyde rCH 1.086   1.101 0.015 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.095 0.015 2 6
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.093 0.015 3 8
NH2CONH2 Urea rNH 0.998   1.013 0.015 4 8
CHONH2 formamide rNH 1.001   1.017 0.016 3 5
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.489 0.016 1 3
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.102 0.016 3 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.106 0.016 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.336 0.016 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.114 0.016 3 5
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.541 0.016 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.105 0.016 4 10
Cu2 Copper diatomic rCuCu 2.220   2.236 0.016 1 2
C5H9N Pentanenitrile rCC 1.478   1.495 0.017 4 6
C10H8 Azulene rCH 1.083   1.099 0.017 5 15
C10H8 Azulene rCH 1.081   1.098 0.017 1 11
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.568 0.017 9 12
MgOH magnesium hydroxide rMgO 1.767   1.784 0.017 1 2
CH3CH2OH Ethanol rCH 1.088   1.105 0.017 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.105 0.017 4 6
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.462 0.017 7 8
CH3CH2O Ethoxy radical rCH 1.085   1.103 0.018 1 5
BN boron nitride rB=N 1.325   1.343 0.018 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.524 0.018 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.111 0.018 1 3
C6H5OH phenol rCH 1.076   1.094 0.018 3 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.105 0.018 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.526 0.018 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.103 0.019 3 9
LiOH lithium hydroxide rLiO 1.582   1.600 0.019 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.105 0.019 1 4
CH3CH2O Ethoxy radical rCH 1.088   1.108 0.020 2 7
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.099 0.020 1 9
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.555 0.020 1 2
C10H8 Azulene rC:C 1.414   1.434 0.020 7 9
HF+ hydrogen fluoride cation rHF 1.014   1.035 0.020 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.565 0.021 3 4
C3H7N Cyclopropylamine rCH 1.080   1.101 0.021 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.496 0.021 1 2
BeS beryllium sulfide rBe=S 1.742   1.763 0.021 1 2
CH3CH2OH Ethanol rCH 1.086   1.107 0.021 2 8
H2O Water rOH 0.958 ±0.000 0.979 0.021 1 2
C2H Ethynyl radical rCH 1.047   1.068 0.021 1 3
P2H4 Diphosphine rPH 1.414   1.436 0.022 1 4
P2H4 Diphosphine rPH 1.417   1.439 0.022 1 3
NH Imidogen rNH 1.036   1.059 0.022 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.534 0.022 2 5
HClO4 perchloric acid rOH 0.980   1.003 0.023 3 6
CH Methylidyne rCH 1.120   1.143 0.023 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.531 0.023 2 6
AsH3 Arsine rAsH 1.511 ±0.000 1.534 0.023 1 2
AlH aluminum monohydride rAlH 1.648   1.671 0.023 1 2
HO2 Hydroperoxy radical rOH 0.971   0.994 0.024 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.997 0.024 1 2
C5H8 Cyclopentene rCC 1.518   1.542 0.024 2 4
MgOH magnesium hydroxide rOH 0.940   0.964 0.024 1 3
SiH+ silicon monohydride cation rSiH 1.504   1.529 0.024 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.495 0.024 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.760 0.024 1 2
TeO Tellurium monoxide rO=Te 1.825   1.849 0.024 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.289 0.024 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.554 0.025 7 10
HBr+ hydrogen bromide cation rHBr 1.448   1.473 0.025 1 2
C6H5OH phenol rC:C 1.398   1.423 0.025 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.540 0.025 5 6
C5H5N Pyridine rC:C 1.400   1.425 0.025 2 5
C6H5OCH3 Anisole rCO 1.399   1.424 0.025 1 7
C4H10O Ethoxy ethane rCC 1.517   1.542 0.025 2 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.374 0.026 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.536 0.026 2 3
C7H16 heptane rCC 1.534   1.560 0.026 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.501 0.026 3 4
H2Se Hydrogen selenide rSeH 1.460   1.486 0.026 1 2
B2H6 Diborane rBH 1.320   1.347 0.027 1 3
CH3CH2CHO Propanal rCC 1.509   1.536 0.027 2 3
HOI Hypoiodous acid rOH 0.967 ±0.008 0.994 0.027 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.557 0.027 1 3
MgH+ magnesium monohydride cation rMgH 1.652   1.679 0.027 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.356 0.027 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.541 0.027 1 4
C3H5 Allyl radical rCH 1.069   1.096 0.027 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.637 0.028 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.460 0.028 8 10
C4H4N2 Succinonitrile rCC 1.465   1.493 0.028 1 3
DO Hydroxyl-d rDO 0.970   0.998 0.028 1 2
OH Hydroxyl radical rOH 0.970   0.998 0.028 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.503 0.028 1 2
C4H4N2 Pyridazine rCH 1.064   1.092 0.028 1 5
C10H8 Azulene rC:C 1.398   1.426 0.028 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.372 0.028 2 3
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.343 0.029 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.117 0.029 2 5
CH3CH2CH2CH3 Butane rCC 1.531   1.560 0.029 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.096 0.030 1 4
C10H8 Azulene rC:C 1.405 ±0.001 1.435 0.030 2 9
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.548 0.030 3 7
C6H6 Fulvene rCC 1.476 ±0.008 1.506 0.030 5 6
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.501 0.031 1 5
CH2CHCH2CH3 1-Butene rCC 1.536   1.567 0.031 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.457 0.031 1 2
PH phosphorus monohydride rPH 1.422   1.454 0.031 1 2
BH Boron monohydride rBH 1.232   1.264 0.032 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.556 0.032 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.546 0.032 3 9
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.950 0.032 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.545 0.032 9 10
OCSe Carbonyl selenide rC=Se 1.709   1.741 0.032 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.388 0.033 3 5
C6H6 Fulvene rCC 1.470 ±0.004 1.503 0.033 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.257 0.033 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.950 0.033 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.383 0.033 3 5
SiH Silylidyne rSiH 1.520   1.554 0.033 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.548 0.033 1 3
CH3CH2CHO Propanal rCC 1.523   1.557 0.034 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.539 0.034 1 2
BeO beryllium oxide rBe=O 1.331   1.365 0.034 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.497 0.034 2 3
C5H5N Pyridine rC:C 1.390   1.424 0.034 3 5
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.011 0.035 1 2
CH2NN diazomethane rN=N 1.139   1.174 0.035 2 3
MgH magnesium monohydride rMgH 1.730   1.765 0.035 1 2
HS Mercapto radical rSH 1.341   1.376 0.035 1 2
HOBr Hypobromous acid rOH 0.961   0.996 0.035 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.450 0.035 1 2
C10H8 naphthalene rC:C 1.410   1.445 0.035 2 3
DS Mercapto-d rSD 1.341   1.376 0.036 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.350 0.036 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.781 0.036 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.374 0.037 3 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.290 0.037 1 2
C4H6O Cyclobutanone rCC 1.556   1.594 0.038 3 5
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.554 0.038 10 13
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.375 0.038 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.330 0.038 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.733 0.038 1 3
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.247 0.038 1 6
NaF sodium fluoride rNaF 1.926 ±0.000 1.964 0.038 1 2
N3 azide radical rNN 1.181   1.220 0.038 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.532 0.039 2 3
C10H8 Azulene rC:C 1.377   1.417 0.039 5 7
C4H6O Cyclobutanone rCC 1.527   1.567 0.040 2 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.314 0.040 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.314 0.040 1 2
OH- hydroxide anion rOH 0.964   1.004 0.040 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.569 0.041 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.607 0.042 3 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.593 0.042 3 6
C5H10 2-Pentene, (Z)- rCH 1.058   1.100 0.042 12 13
C2H2 Acetylene rC#C 1.203   1.245 0.043 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.735 0.043 1 2
C4H6 Cyclobutene rCC 1.517   1.560 0.043 1 3
C5H10 2-Pentene, (Z)- rCC 1.490   1.533 0.043 8 14
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.973 0.043 2 3
BO boron monoxide rB=O 1.205   1.248 0.043 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.230 0.043 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.540 0.043 1 2
C3O2 Carbon suboxide rC=C 1.251   1.297 0.046 1 2
AlS Aluminum sulfide rAlS 2.029   2.075 0.046 1 2
HS- mercapto anion rSH 1.343   1.391 0.047 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.214 0.048 2 3
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.980 0.048 1 2
CCl2O Phosgene rC=O 1.177   1.225 0.048 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.923 0.048 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.406 0.048 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.802 0.049 1 2
CP Carbon monophosphide rC#P 1.562   1.611 0.049 1 2
C6H5OCH3 Anisole rCO 1.433   1.483 0.050 7 8
C3H3NO Oxazole rCO 1.370 ±0.002 1.420 0.050 1 5
C4H6 Methylenecyclopropane rCC 1.457   1.507 0.050 2 5
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.379 0.050 1 4
C5H8O Cyclopentanone rCC 1.504   1.554 0.050 2 3
C3H6 Cyclopropane rCC 1.501   1.552 0.051 1 2
BeF Beryllium monofluoride rBeF 1.361   1.412 0.051 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.560 0.051 2 3
C4H4N2 1,3-Diazine rC:N 1.328   1.379 0.051 2 6
C2 Carbon diatomic rC=C 1.243   1.295 0.052 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.536 0.052 4 11
CH2CO Ketene rC=O 1.162   1.215 0.053 2 3
C3H4O Cyclopropanone rCC 1.575   1.628 0.053 3 4
BS boron sulfide rBS 1.609   1.663 0.054 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.021 0.054 1 2
GeH germylidene rGeH 1.588   1.642 0.054 1 2
C10H8 Azulene rC:C 1.484   1.539 0.055 7 8
B2 Boron diatomic rBB 1.590   1.645 0.055 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.487 0.055 4 6
HO2 Hydroperoxy radical rOO 1.331   1.386 0.055 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.227 0.055 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.247 0.055 2 4
CH2NN diazomethane rC=N 1.300   1.356 0.056 1 2
OCSe Carbonyl selenide rC=O 1.159   1.215 0.056 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.260 0.057 2 4
ICN Cyanogen iodide rCI 1.992 ±0.000 2.049 0.057 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.705 0.058 1 2
ClCN chlorocyanogen rC#N 1.161   1.218 0.058 2 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.622 0.058 1 2
HNCO Isocyanic acid rC=O 1.164   1.222 0.059 3 4
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.219 0.059 2 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.914 0.059 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.584 0.059 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.111 0.060 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.189 0.061 1 2
CH3OCHO methyl formate rCO 1.334   1.395 0.061 2 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.614 0.061 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.242 0.062 1 3
BF3 Borane, trifluoro- rBF 1.307   1.369 0.062 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.279 0.062 2 5
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.478 0.063 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.479 0.064 3 4
C4H8O2 Ethyl acetate rCO 1.345   1.409 0.064 2 3
CH3I methyl iodide rCI 2.136 ±0.002 2.200 0.064 1 2
C6H5OH phenol rCO 1.364   1.428 0.064 1 7
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.426 0.065 1 2
CH3OCHO methyl formate rCO 1.437   1.502 0.065 1 2
BeCl beryllium monochloride rBeCl 1.797   1.863 0.066 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.243 0.066 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.477 0.066 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.793 0.068 1 2
H2CS Thioformaldehyde rC=S 1.611   1.679 0.068 1 2
CH3ONO Methyl nitrite rCO 1.437   1.505 0.068 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.780 0.069 1 5
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.386 0.070 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.747 0.071 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.152 0.071 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.487 0.071 1 5
C3O2 Carbon suboxide rC=O 1.146   1.218 0.072 2 4
SeO Selenium monoxide rSeO 1.639 ±0.001 1.711 0.072 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.423 0.073 1 4
SiC silicon monocarbide rCSi 1.722   1.795 0.073 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.571 0.074 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.581 0.074 1 2
C4H10O Ethoxy ethane rCO 1.411   1.485 0.074 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.077 0.075 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.498 0.076 5 14
CS carbon monosulfide rC#S 1.535   1.611 0.076 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.019 0.077 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.485 0.078 2 3
MgS magnesium sulfide rMgS 2.143   2.220 0.078 1 2
N2 Nitrogen diatomic rN#N 1.098   1.176 0.078 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 2.013 0.078 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.471 0.078 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.853 0.079 1 2
NH2F monofluoroamine rNF 1.433   1.512 0.079 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.449 0.079 1 2
BrO Bromine monoxide rOBr 1.718   1.798 0.080 1 2
AlC Aluminum carbide rC=Al 1.955   2.035 0.080 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.462 0.080 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.006 0.081 1 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.410 0.082 1 3
CHBr3 bromoform rCBr 1.924 ±0.005 2.006 0.082 1 3
CI4 tetraiodomethane rCI 2.157 ±0.010 2.240 0.083 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.285 0.083 2 4
CH3ONO Methyl nitrite rNO 1.398   1.481 0.083 2 6
CH3Br methyl bromide rCBr 1.934 ±0.000 2.019 0.085 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.440 0.087 5 10
NO- nitric oxide anion rN=O 1.258 ±0.010 1.345 0.087 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.438 0.087 1 4
NF nitrogen fluoride rNF 1.317   1.405 0.088 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.433 0.088 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.390 0.088 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.271 0.089 6 7
NSe Nitrogen monoselenide rN=Se 1.652   1.741 0.090 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.488 0.090 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.744 0.090 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.797 0.091 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.854 0.091 1 3
IO Iodine monoxide rIO 1.868 ±0.004 1.959 0.091 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.540 0.092 5 6
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.896 0.092 8 9
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.689 0.093 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.497 0.095 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.115 0.095 1 2
F2 Fluorine diatomic rFF 1.412   1.507 0.095 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.484 0.097 1 4
NO+ nitric oxide cation rN=O 1.066   1.163 0.097 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.845 0.098 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.834 0.098 1 2
GeO Germanium monoxide rOGe 1.625   1.723 0.098 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.764 0.098 1 2
HNO3 Nitric acid rNO 1.406   1.505 0.099 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.491 0.099 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.094 0.100 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.904 0.100 5 8
ClCN chlorocyanogen rCCl 1.629   1.729 0.100 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.367 0.100 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.832 0.101 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.814 0.102 2 6
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.871 0.104 1 4
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.867 0.104 1 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.607 0.104 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.614 0.105 1 2
CF Fluoromethylidyne rCF 1.276   1.381 0.105 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.548 0.105 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.659 0.105 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.248 0.106 1 3
AlN Aluminum nitride rN#Al 1.786   1.893 0.106 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.277 0.107 1 2
MgCl magnesium monochloride rMgCl 2.199   2.307 0.108 1 2
NaLi lithium sodium rLiNa 2.889   2.997 0.108 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.765 0.109 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.829 0.109 2 5
GeF Germanium monofluoride rFGe 1.745   1.855 0.110 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.889 0.112 1 4
Li2 Lithium diatomic rLiLi 2.673   2.788 0.115 1 2
F2O Difluorine monoxide rFO 1.405   1.520 0.115 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.906 0.116 1 3
CaCl calcium monochloride rClCa 2.437   2.553 0.116 1 2
HOBr Hypobromous acid rBrO 1.834   1.951 0.117 2 3
CaO Calcium monoxide rOCa 1.822   1.940 0.118 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.531 0.118 1 2
AlO Aluminum monoxide rAlO 1.618   1.737 0.119 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.363 0.120 1 2
IF Iodine monofluoride rFI 1.910   2.030 0.120 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.729 0.122 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.589 0.123 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.735 0.123 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.714 0.124 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.639 0.124 4 5
SiH3F monofluorosilane rSiF 1.595   1.719 0.124 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.053 0.124 1 2
CCl2O Phosgene rCCl 1.737   1.861 0.124 2 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.719 0.126 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.704 0.127 1 5
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.589 0.127 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.850 0.131 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.556 0.132 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.729 0.133 2 5
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.146 0.134 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.894 0.135 1 2
SO Sulfur monoxide rS=O 1.481   1.618 0.137 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.267 0.137 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.235 0.139 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.312 0.140 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.573 0.141 1 2
SF Monosulfur monofluoride rSF 1.599   1.742 0.143 1 2
PN Phosphorus mononitride rP#N 1.491   1.635 0.144 1 2
PF2 Phosphorus difluoride rPF 1.579   1.724 0.145 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.956 0.146 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.681 0.147 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.224 0.147 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.648 0.147 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.167 0.147 1 3
PF phosphorus monofluoride rFP 1.593   1.740 0.148 1 2
O2 Oxygen diatomic rO=O 1.208   1.356 0.148 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.846 0.150 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.184 0.151 1 4
CH3COCl Acetyl Chloride rCCl 1.798   1.950 0.152 1 4
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.763 0.152 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.821 0.155 1 2
PO- phosphorus monoxide anion rOP 1.540   1.695 0.155 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.450 0.155 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.508 0.155 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.208 0.157 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.855 0.158 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.880 0.159 1 2
CCl2 dichloromethylene rCCl 1.711   1.871 0.160 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.605 0.165 1 2
As2 Arsenic diatomic rAs#As 2.103   2.268 0.166 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.941 0.167 1 3
Si2 Silicon diatomic rSiSi 2.246   2.415 0.169 1 2
FO Oxygen monofluoride rFO 1.354   1.524 0.170 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.884 0.170 1 3
CCl carbon monochloride rCCl 1.649   1.821 0.172 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.345 0.179 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.343 0.179 1 2
P2 Phosphorus diatomic rP#P 1.893   2.073 0.180 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.826 0.180 1 2
PS phosphorus sulfide rP=S 1.900   2.081 0.181 1 2
Br2 Bromine diatomic rBrBr 2.281   2.464 0.183 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.251 0.184 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.342 0.185 1 2
As4 Arsenic tetramer rAsAs 2.435   2.620 0.185 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.248 0.187 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.618 0.187 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.658 0.189 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.734 0.189 1 4
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.728 0.191 1 2
SSO Disulfur monoxide rS=O 1.456   1.648 0.192 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.613 0.199 1 2
SCl sulfur monochloride rSCl 1.975   2.176 0.200 1 2
I2 Iodine diatomic rII 2.665   2.868 0.202 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.799 0.203 1 3
ICl Iodine monochloride rClI 2.321 ±0.000 2.525 0.204 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.902 0.213 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.350 0.214 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.682 0.215 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.621 0.221 2 3
PCl phosphorus chloride rPCl 2.018   2.239 0.221 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.635 0.231 1 4
PCl5 Phosphorus pentachloride rPCl 2.020   2.251 0.231 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.357 0.233 1 5
SSO Disulfur monoxide rS=S 1.884   2.127 0.243 2 3
HSSSH trisulfane rSS 2.054 ±0.000 2.299 0.245 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.793 0.254 1 5
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.840 0.254 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.246 0.258 1 2
S2 Sulfur diatomic rS=S 1.889   2.148 0.259 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.272 0.259 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.340 0.281 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   2.247 0.356 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.411 0.371 1 3
C4H10O Methyl propyl ether rCH 1.099   1.479 0.380 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 2.052 0.411 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   2.248 0.650 1 2
581 molecules.