National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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.

Please rate our products
© 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/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
PO Phosphorus monoxide rP=O 1.476   1.423 -0.053 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.095 -0.035 2 7
LiOH lithium hydroxide rLiO 1.582   1.552 -0.030 1 2
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.136 -0.017 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.095 -0.017 1 5
CN Cyano radical rC#N 1.172   1.156 -0.016 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.562 -0.014 11 15
MgO magnesium oxide rMgO 1.749   1.737 -0.012 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.099 -0.012 3 4
C7H16 heptane rCH 1.121 ±0.007 1.109 -0.012 1 8
C2H Ethynyl radical rC#C 1.217   1.205 -0.012 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.553 -0.011 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.105 -0.010 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.107 -0.010 1 5
N(CH3)3 Trimethylamine rCH 1.109   1.101 -0.008 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.098 -0.007 2 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.239 -0.007 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.098 -0.006 1 7
D2 Deuterium diatomic rDD 0.742   0.737 -0.004 1 2
H2 Hydrogen diatomic rHH 0.741   0.737 -0.004 1 2
HD Deuterium hydride rDH 0.741   0.737 -0.004 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.086 -0.004 1 3
CH3OCHO methyl formate rCH 1.101   1.097 -0.004 3 8
CH3CHO Acetaldehyde rCH 1.114   1.111 -0.003 1 4
CH3CH2CHO Propanal rCH 1.115   1.112 -0.003 3 10
CH3ONO Methyl nitrite rCH 1.102   1.100 -0.002 1 4
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
CH2NH Methanimine rCH 1.103   1.102 -0.001 1 3
CH2CHCl Ethene, chloro- rCH 1.090   1.090 -0.000 1 4
LiOH lithium hydroxide rOH 0.969   0.969 -0.000 1 3
B2H6 Diborane rBH 1.200   1.200 0.000 1 5
C8H8 cubane rCH 1.097   1.098 0.001 1 9
CH2O2 Dioxirane rCH 1.090 ±0.002 1.092 0.002 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.982 0.002 6 8
C4H10O Methyl propyl ether rCH 1.107   1.109 0.002 10 11
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.474 0.002 6 8
CH3NO3 Methyl nitrate rCH 1.095   1.098 0.003 5 8
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.093 0.003 1 4
CH3CH2OH Ethanol rCH 1.098   1.101 0.003 1 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.003 2 6
CH3CH2CHO Propanal rCH 1.105   1.108 0.003 2 8
C3H4N2 1H-Pyrazole rCH 1.083   1.086 0.003 5 6
LiO lithium oxide rLiO 1.688   1.692 0.004 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.119 0.004 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.102 0.004 3 7
CH3NC methyl isocyanide rCH 1.094   1.098 0.004 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.099 0.004 1 4
CH3ONO Methyl nitrite rCH 1.090   1.094 0.004 1 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.112 0.004 1 5
C6H8 1,3-Cyclohexadiene rCH 1.100   1.104 0.004 5 11
CH2PH H2CPH rCH 1.090 ±0.015 1.094 0.004 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.094 0.004 1 3
C3H4N2 1H-Pyrazole rCH 1.082   1.086 0.004 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.091 0.004 11 12
C4H4N2 1,3-Diazine rCH 1.087   1.091 0.004 1 7
CH2 Methylene rCH 1.085   1.090 0.005 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.102 0.005 5 6
CH2CO Ketene rCH 1.083   1.088 0.005 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.105 0.005 1 11
C6H8 1,3-Cyclohexadiene rCH 1.090   1.096 0.006 1 7
CH3CCH propyne rCH 1.096   1.102 0.006 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.092 0.006 3 7
C3H4N2 1H-Pyrazole rCH 1.080   1.086 0.006 3 4
C2H5N Aziridine rCH 1.083   1.089 0.006 3 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.101 0.006 2 6
C3H4N2 1H-Imidazole rCH 1.079   1.085 0.006 7 8
CH3CH2CHO Propanal rCH 1.096   1.102 0.006 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.106 0.006 3 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.095 0.007 2 3
C4H4N2 1,3-Diazine rCH 1.082   1.089 0.007 2 8
C3H4N2 1H-Imidazole rCH 1.079   1.085 0.007 3 4
CH2CHF Ethene, fluoro- rCH 1.082   1.089 0.007 1 4
C3H4N2 1H-Imidazole rCH 1.078   1.085 0.007 5 6
C4H10O Methyl propyl ether rCH 1.099   1.106 0.007 1 2
CH3OCHO methyl formate rCH 1.086   1.093 0.007 1 5
CH3CHS Thioacetaldehyde rCH 1.098   1.105 0.007 2 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.106 0.007 2 6
C4H10O Methyl propyl ether rCH 1.093   1.100 0.007 5 6
C3H4 cyclopropene rCH 1.088   1.096 0.008 1 6
C6H12 Cyclohexane rCH 1.101   1.109 0.008 1 7
BH+ boron monohydride cation rHB 1.215   1.223 0.008 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.096 0.008 5 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.568 0.008 3 5
CuH Copper monohydride rHCu 1.463   1.471 0.008 1 2
C3H6 Cyclopropane rCH 1.083   1.092 0.009 1 4
C2H2 Acetylene rCH 1.063   1.072 0.009 1 3
C4H10O Ethoxy ethane rCH 1.100   1.109 0.009 2 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.071 0.009 4 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.540 0.009 1 2
C4H6 Cyclobutene rCH 1.094   1.103 0.009 3 7
C2H5N Aziridine rCH 1.084   1.093 0.009 3 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.104 0.009 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.570 0.009 1 5
CH3CHS Thioacetaldehyde rCH 1.090   1.100 0.010 2 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.096 0.010 3 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.100 0.010 9 11
C4H5NO 3-Methylisoxazole rCC 1.514   1.523 0.010 1 8
C3H8 Propane rCH 1.096   1.106 0.010 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.102 0.010 1 3
C2H5F fluoroethane rCH 1.090 ±0.007 1.100 0.010 2 7
C4H6 Cyclobutene rCH 1.083   1.093 0.010 1 5
C4H10O Methyl propyl ether rCH 1.094   1.104 0.010 13 14
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.094 0.010 2 6
C4H8 cyclobutane rCH 1.093   1.104 0.010 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.100 0.011 9 10
CH3CH2Cl Ethyl chloride rCH 1.086   1.097 0.011 2 7
C4H10O Ethoxy ethane rCH 1.090   1.101 0.011 4 12
CH3CHS Thioacetaldehyde rCH 1.089   1.100 0.011 1 4
CH3CCH propyne rCH 1.060   1.071 0.011 3 4
C4H8 cyclobutane rCH 1.091   1.102 0.011 1 6
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.096 0.011 2 4
C3H7SH 1-Propanethiol rCH 1.090   1.101 0.011 8 10
C2H2O2 Ethanedial rCC 1.526   1.537 0.011 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.517 0.011 1 5
CH3I methyl iodide rCH 1.084 ±0.003 1.096 0.012 1 3
C6H6 Fulvene rCH 1.080 ±0.005 1.092 0.012 5 11
CH2CHCl Ethene, chloro- rCH 1.079   1.091 0.012 2 5
C5H10 2-Pentene, (Z)- rCH 1.092   1.104 0.012 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.787 0.012 1 2
C4H10O Ethoxy ethane rCH 1.092   1.104 0.012 4 10
C4H4N2 1,3-Diazine rCH 1.079   1.091 0.012 3 9
C4H10O Methyl propyl ether rCH 1.091   1.103 0.012 5 8
C3H4 cyclopropene rCH 1.072   1.084 0.012 2 4
C3H7SH 1-Propanethiol rCH 1.092   1.105 0.013 5 7
CH2CHF Ethene, fluoro- rCH 1.077   1.090 0.013 2 5
CH4 Methane rCH 1.087 ±0.001 1.100 0.013 1 2
C2H3 vinyl rCH 1.085   1.098 0.013 2 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.104 0.013 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.105 0.013 3 9
C6H12 Cyclohexane rCH 1.093   1.106 0.013 1 13
CH3Br methyl bromide rCH 1.082 ±0.001 1.095 0.013 1 3
LiCl- lithium chloride anion rLiCl 2.180   2.193 0.013 1 2
CH3CHO Acetaldehyde rCH 1.086   1.099 0.013 2 5
NH+ imidogen cation rHN 1.070 ±0.001 1.083 0.013 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.340 0.013 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.092 0.014 3 9
CH2NN diazomethane rHC 1.075   1.089 0.014 1 4
HF+ hydrogen fluoride cation rHF 1.014   1.028 0.014 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.104 0.014 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.550 0.014 1 5
MgOH magnesium hydroxide rMgO 1.767   1.781 0.014 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.100 0.014 3 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.494 0.014 1 2
C4H4N2 Succinonitrile rCC 1.561   1.575 0.014 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.392 0.015 5 7
NaF sodium fluoride rNaF 1.926 ±0.000 1.941 0.016 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.114 0.016 3 5
CH3CH2OH Ethanol rCH 1.088   1.104 0.016 1 5
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.983 0.016 1 2
NH2CONH2 Urea rNH 0.998   1.014 0.016 4 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.103 0.016 1 2
BH3 boron trihydride rBH 1.190   1.207 0.017 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.101 0.017 3 9
CH3NH2 methyl amine rCH 1.093 ±0.000 1.110 0.017 1 3
C3H6O Propylene oxide rCC 1.513   1.530 0.017 2 6
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.385 0.017 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.568 0.017 9 12
BN boron nitride rB=N 1.325   1.343 0.018 1 2
BeH beryllium monohydride rBeH 1.343   1.361 0.018 1 2
C9H8 Indene rCC 1.415 ±0.170 1.433 0.018 1 2
C3H7N Cyclopropylamine rCH 1.080   1.098 0.018 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.565 0.019 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.099 0.019 1 9
CH3CH2OH Ethanol rCH 1.086   1.106 0.020 2 8
C4H10O Methyl propyl ether rCH 1.086   1.106 0.020 1 4
H2O Water rOH 0.958 ±0.000 0.978 0.020 1 2
NH Imidogen rNH 1.036   1.058 0.022 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.566 0.022 3 4
C2H Ethynyl radical rCH 1.047   1.069 0.022 1 3
HClO4 perchloric acid rHO 0.980   1.003 0.023 3 6
HO2 Hydroperoxy radical rOH 0.971   0.994 0.023 1 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.999 0.023 1 2
MgOH magnesium hydroxide rOH 0.940   0.963 0.023 1 3
SiH3F monofluorosilane rSiH 1.476   1.500 0.024 1 3
C5H9N Pentanenitrile rCC 1.478   1.502 0.024 4 6
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.469 0.024 7 8
CH3COCl Acetyl Chloride rCC 1.506   1.531 0.025 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.634 0.025 1 2
SiH3Cl chlorosilane rSiH 1.475   1.500 0.025 1 3
DO Hydroxyl-d rDO 0.970   0.995 0.025 1 2
OH Hydroxyl radical rOH 0.970   0.995 0.025 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.533 0.025 2 6
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.537 0.025 2 5
CH Methylidyne rCH 1.120   1.146 0.026 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.555 0.026 7 10
C3H5 Allyl radical rCH 1.069   1.095 0.026 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.498 0.027 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.562 0.027 1 2
C5H8 Cyclopentene rCC 1.518   1.545 0.027 2 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.557 0.027 1 3
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.501 0.028 1 3
C5H5N Pyridine rC:C 1.400   1.428 0.028 2 5
SiH4 Silane rSiH 1.480 ±0.000 1.508 0.028 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.492 0.028 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.945 0.028 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.376 0.028 1 2
C4H4N2 Pyridazine rCH 1.064   1.092 0.028 1 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.945 0.029 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.504 0.029 3 4
C4H10O Ethoxy ethane rCC 1.517   1.546 0.029 2 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.374 0.029 2 3
N(CH3)3 Trimethylamine rCH 1.088   1.117 0.029 2 5
C7H16 heptane rCC 1.534   1.563 0.029 1 2
B2H6 Diborane rBH 1.320   1.350 0.030 1 3
CH3CH2CHO Propanal rCC 1.509   1.539 0.030 2 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.548 0.030 3 7
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.344 0.030 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.506 0.031 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.542 0.031 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.546 0.032 3 9
C4H10O Methyl propyl ether rCC 1.530   1.562 0.032 5 13
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.502 0.032 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.568 0.032 1 2
C6H5OCH3 Anisole rCO 1.399   1.431 0.032 1 7
C4H10O Methyl propyl ether rCC 1.516   1.548 0.032 10 13
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.546 0.033 9 10
CH3CH2CH2CH3 Butane rCC 1.531   1.564 0.033 1 2
BH Boron monohydride rBH 1.232   1.265 0.033 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.509 0.033 5 6
HOBr Hypobromous acid rOH 0.961   0.994 0.033 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.500 0.034 2 3
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.505 0.035 1 5
HBr+ hydrogen bromide cation rHBr 1.448   1.483 0.035 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.467 0.035 8 10
MgH+ magnesium monohydride cation rHMg 1.652   1.687 0.035 1 2
C4H4N2 Succinonitrile rCC 1.465   1.500 0.035 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.391 0.036 3 5
CH3CH2CHO Propanal rCC 1.523   1.559 0.036 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.506 0.036 1 3
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.966 0.036 2 3
BO boron monoxide rB=O 1.205   1.241 0.036 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.560 0.036 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.541 0.036 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.387 0.037 3 5
SH+ sulfur monohydride cation rHS 1.374   1.411 0.037 1 2
OH- hydroxide anion rOH 0.964   1.001 0.037 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.262 0.038 1 2
H2Se Hydrogen selenide rHSe 1.460   1.498 0.038 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.415 0.038 3 9
C5H5N Pyridine rC:C 1.390   1.428 0.038 3 5
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.554 0.038 10 13
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.501 0.038 2 3
MgH magnesium monohydride rMgH 1.730   1.768 0.038 1 2
C4H6O Cyclobutanone rCC 1.556   1.595 0.039 3 5
C10H8 naphthalene rC:C 1.410   1.450 0.040 2 3
C3H4N2 1H-Imidazole rCN 1.364   1.404 0.040 8 9
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.377 0.040 3 5
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.814 0.040 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.099 0.041 12 13
C2H2 Acetylene rC#C 1.203   1.243 0.041 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.467 0.041 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.370 0.041 1 7
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.378 0.041 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.534 0.041 2 3
CuF Copper monofluoride rCuF 1.745 ±0.000 1.786 0.041 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.477 0.042 1 2
P2H4 H2PPH2 rPH 1.414   1.456 0.042 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.456 0.042 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.123 0.042 1 2
P2H4 H2PPH2 rPH 1.417   1.459 0.042 1 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.594 0.043 3 6
C4H6O Cyclobutanone rCC 1.527   1.570 0.043 2 3
CH2NN diazomethane rN=N 1.139   1.182 0.043 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.571 0.043 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.752 0.043 1 3
C4H6 Cyclobutene rCC 1.517   1.561 0.044 1 3
N3 azide radical rNN 1.181   1.225 0.044 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.609 0.044 3 4
C3H4N2 1H-Imidazole rCN 1.382   1.428 0.045 1 5
AlH+ aluminum monohydride cation rHAl 1.602   1.648 0.046 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.536 0.046 8 14
C3O2 Carbon suboxide rC=C 1.251   1.300 0.049 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.216 0.050 2 3
GeH germylidene rHGe 1.588   1.638 0.050 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.238 0.051 1 3
C6H5OCH3 Anisole rCO 1.433   1.484 0.051 7 8
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.581 0.051 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.366 0.052 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.561 0.052 2 3
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.344 0.052 1 2
BF3 Borane, trifluoro- rBF 1.307   1.359 0.052 1 2
PH phosphorus monohydride rPH 1.422   1.475 0.052 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.550 0.053 1 2
C3H6 Cyclopropane rCC 1.501   1.554 0.053 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.328 0.053 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.328 0.053 1 2
C5H8 Spiropentane rCC 1.470   1.523 0.053 1 2
C3H4O Cyclopropanone rCC 1.575   1.629 0.054 3 4
HO2 Hydroperoxy radical rOO 1.331   1.384 0.054 1 2
SH Mercapto radical rSH 1.341   1.395 0.054 1 2
DS Mercapto-d rSD 1.341   1.395 0.054 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.075 0.054 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.511 0.054 2 5
SiH+ silicon monohydride cation rHSi 1.504   1.559 0.055 1 2
CCl2O Phosgene rC=O 1.177   1.232 0.055 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.747 0.055 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.383 0.055 2 6
BeF Beryllium monofluoride rBeF 1.361   1.416 0.055 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.540 0.056 4 11
CH3I methyl iodide rCI 2.136 ±0.002 2.192 0.056 1 2
SiH Silylidyne rSiH 1.520   1.577 0.056 1 2
C2 Carbon diatomic rC=C 1.243   1.300 0.057 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.489 0.057 4 6
CH2CO Ketene rC=O 1.162   1.220 0.058 2 3
BeO beryllium oxide rBe=O 1.331   1.389 0.058 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.278 0.059 1 4
ClCN chlorocyanogen rC#N 1.161   1.220 0.060 2 3
B2 Boron diatomic rBB 1.590   1.650 0.060 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.935 0.060 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.328 0.060 1 2
OCSe Carbonyl selenide rC=O 1.159   1.219 0.060 1 2
BeS beryllium sulfide rBe=S 1.742   1.803 0.061 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.409 0.061 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.326 0.061 1 2
AlH aluminum monohydride rAlH 1.648   1.709 0.061 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.254 0.062 2 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.190 0.062 1 2
C3H3NO Oxazole rCO 1.357   1.421 0.063 1 5
MgF Magnesium monofluoride rMgF 1.750   1.814 0.064 1 2
HNCO Isocyanic acid rC=O 1.164   1.228 0.064 3 4
CN- cyanide anion rC#N 1.177 ±0.004 1.241 0.064 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.480 0.065 3 4
C4H10O Methyl propyl ether rCO 1.413   1.479 0.066 1 9
Cu2 Copper dimer rCuCu 2.220   2.286 0.067 1 2
CH3OCHO methyl formate rCO 1.334   1.401 0.067 2 3
CH3OCHO methyl formate rCO 1.437   1.504 0.067 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.478 0.067 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.286 0.069 2 5
CH3ONO Methyl nitrite rCO 1.437   1.506 0.069 1 2
AlS Aluminum sulfide rAlS 2.029   2.098 0.069 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.240 0.070 1 2
CP Carbon monophosphide rC#P 1.562   1.633 0.070 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.242 0.071 1 2
CH2NN diazomethane rC=N 1.300   1.371 0.071 1 2
BS boron sulfide rBS 1.609   1.681 0.072 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.388 0.072 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.489 0.073 1 5
BeCl beryllium chloride rBeCl 1.797   1.871 0.074 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.799 0.075 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.425 0.075 1 4
C4H10O Ethoxy ethane rCO 1.411   1.487 0.076 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.583 0.076 1 2
C3O2 Carbon suboxide rC=O 1.146   1.223 0.077 2 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.755 0.078 1 2
C4H10O Methyl propyl ether rCO 1.408   1.487 0.079 9 10
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.131 0.080 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.005 0.080 1 4
BrO Bromine monoxide rOBr 1.718   1.798 0.080 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.450 0.080 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.385 0.080 2 4
BF Boron monofluoride rBF 1.267 ±0.000 1.347 0.080 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.503 0.081 5 14
CH3ONO Methyl nitrite rNO 1.398   1.479 0.081 2 6
CH3Br methyl bromide rCBr 1.934 ±0.000 2.016 0.082 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.721 0.082 1 2
H2CS Thioformaldehyde rC=S 1.611   1.694 0.083 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.465 0.083 1 4
F2 Fluorine diatomic rFF 1.412   1.496 0.084 1 2
N2 Nitrogen diatomic rN#N 1.098   1.181 0.084 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.026 0.084 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 2.009 0.085 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.446 0.085 1 2
MgS magnesium sulfide rMgS 2.143   2.229 0.086 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.344 0.086 1 2
NF nitrogen fluoride rNF 1.317   1.404 0.087 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.489 0.087 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.584 0.087 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.852 0.088 1 3
HNO3 Nitric acid rNO 1.406   1.495 0.089 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.487 0.089 1 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.291 0.089 2 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.837 0.090 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.447 0.094 5 10
GeF Germanium monofluoride rF-Ge 1.745   1.839 0.094 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.439 0.094 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.482 0.095 1 4
CS carbon monosulfide rC#S 1.535   1.630 0.095 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.277 0.095 6 7
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.692 0.096 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.859 0.097 1 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.810 0.098 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.903 0.099 8 9
CHClCCl2 Trichloroethylene rCCl 1.720   1.824 0.104 2 5
CF Fluoromethylidyne rCF 1.276   1.381 0.105 1 2
F2O Difluorine monoxide rFO 1.405   1.511 0.106 1 2
AlC Aluminum carbide rC=Al 1.955   2.062 0.107 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.911 0.107 5 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.898 0.108 1 3
ClCN chlorocyanogen rCCl 1.629   1.737 0.108 1 2
NO+ nitric oxide cation rN=O 1.066   1.174 0.108 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.610 0.108 1 2
Li2 Lithium diatomic rLiLi 2.673   2.782 0.109 1 2
NaLi lithium sodium rLiNa 2.889   2.999 0.110 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.768 0.113 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.257 0.115 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.539 0.115 1 2
IF Iodine monofluoride rFI 1.910   2.025 0.115 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.670 0.116 1 2
CCl2O Phosgene rCCl 1.737   1.853 0.116 2 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.626 0.116 1 2
AlN Aluminum nitride rN#Al 1.786   1.904 0.118 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.856 0.120 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.839 0.120 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.564 0.121 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.901 0.124 1 4
HOBr Hypobromous acid rBrO 1.834   1.959 0.125 2 3
CH2O2 Dioxirane rOO 1.516 ±0.003 1.641 0.125 4 5
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.736 0.129 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.741 0.129 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.546 0.133 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.932 0.134 1 4
MgCl magnesium monochloride rMgCl 2.199   2.334 0.135 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.604 0.137 1 2
O2 Oxygen diatomic rO=O 1.208   1.345 0.137 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.898 0.139 1 2
SiH3F monofluorosilane rSiF 1.595   1.738 0.143 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.073 0.144 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.725 0.148 1 5
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.760 0.149 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.740 0.150 1 2
CCl2 dichloromethylene rCCl 1.711   1.863 0.151 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.962 0.152 1 3
SO Sulfur monoxide rS=O 1.481   1.633 0.152 1 2
SF Monosulfur monofluoride rSF 1.599   1.756 0.156 1 2
SiF silicon monofluoride rSiF 1.604   1.763 0.158 1 2
HOCl hypochlorous acid rClO 1.691   1.852 0.161 1 3
CCl carbon monochloride rCCl 1.649   1.812 0.163 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.241 0.164 1 2
FO Oxygen monofluoride rFO 1.354   1.521 0.167 1 2
Si2 Silicon diatomic rSiSi 2.246   2.413 0.167 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.889 0.168 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.201 0.168 1 4
CaH Calcium monohydride rHCa 2.003 ±0.000 2.171 0.169 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.189 0.169 1 3
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.334 0.170 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.221 0.170 1 2
I2 Iodine diatomic rII 2.665   2.836 0.170 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.707 0.173 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.644 0.175 1 2
PO- phosphorus monoxide anion rOP 1.540   1.716 0.176 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.952 0.178 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.679 0.179 1 2
PF phosphorus monofluoride rFP 1.593   1.773 0.181 1 2
As2 Arsenic diatomic rAs#As 2.103   2.283 0.181 1 2
Br2 Bromine diatomic rBrBr 2.281   2.464 0.183 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.351 0.185 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.506 0.185 1 2
SCl sulfur monochloride rSCl 1.975   2.161 0.185 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.320 0.190 1 2
As4 Arsenic tetramer rAsAs 2.435   2.625 0.190 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.838 0.192 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.633 0.193 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.336 0.200 1 2
SSO Disulfur monoxide rS=O 1.456   1.657 0.200 1 2
PS phosphorus sulfide rP=S 1.900   2.102 0.202 1 2
P2 Phosphorus diatomic rP#P 1.893   2.096 0.203 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.240 0.203 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.272 0.211 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.459 0.217 1 2
PCl phosphorus chloride rPCl 2.018   2.235 0.218 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.653 0.222 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.767 0.222 1 4
CaCl calcium monochloride rClCa 2.437   2.662 0.225 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.914 0.225 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.352 0.228 1 5
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.644 0.230 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.219 0.231 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.903 0.236 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.256 0.236 1 2
S2 Sulfur diatomic rS=S 1.889   2.127 0.238 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.639 0.239 2 3
SSO Disulfur monoxide rS=S 1.884   2.129 0.245 2 3
P2+ phosphorus dimer cation rPP 1.986   2.234 0.248 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.663 0.259 1 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.863 0.278 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   2.190 0.298 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 2.163 0.338 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.997 0.356 1 3
C3H3NO Oxazole rCH 1.075   1.439 0.364 3 4
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.432 0.392 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.479 0.392 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   2.241 0.643 1 2
483 molecules.